============================================================================= 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 4.306 -0.698 -21.490 -99.200 -91.000 TYR 27 0.840 -4.404 9.330 -6.630 -99.200 -91.000 TRP 28 1.040 -7.856 3.400 -1.457 -99.200 -91.000 TRP6 28 1.020 -8.880 1.234 -1.378 -99.200 -91.000 TRP 29 1.040 -2.141 -0.281 -5.570 -99.200 -91.000 TRP6 29 1.020 -1.373 1.975 -5.324 -99.200 -91.000 PHE 43 1.000 2.784 -1.492 -2.497 -99.200 -91.000 TYR 44 0.840 -2.545 3.369 1.945 -99.200 -91.000 HIS 51 0.900 6.661 8.327 -1.687 -99.200 -91.000 TRP 53 1.040 2.522 5.434 1.958 -99.200 -91.000 TRP6 53 1.020 1.938 7.286 0.552 -99.200 -91.000 TYR 56 0.840 3.712 -5.029 7.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA2 GLY 1 HA2 -0.07 -0.07 0.14 -0.51 4.01 3.50 1qypA2 GLY 1 HA3 -0.02 -0.02 0.20 -0.51 4.01 3.67 1qypA2 SER 2 H -0.31 0.07 0.03 -0.55 8.46 7.70 1qypA2 SER 2 HA -0.24 -0.11 0.40 -0.75 4.49 3.80 1qypA2 SER 2 HB2 -0.09 -0.11 -0.40 -0.04 3.95 3.31 1qypA2 SER 2 HB3 -0.07 0.14 0.21 -0.04 3.93 4.17 1qypA2 HIS 3 H -0.20 0.01 0.05 -0.55 8.41 7.71 1qypA2 HIS 3 HA -0.04 0.26 0.79 -0.75 4.63 4.89 1qypA2 HIS 3 HB2 -0.04 0.01 0.05 -0.04 3.26 3.23 1qypA2 HIS 3 HB3 -0.05 -0.07 0.17 -0.04 3.20 3.21 1qypA2 HIS 3 HD2 -0.02 0.19 -0.33 -0.04 6.97 6.76 1qypA2 HIS 3 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 1qypA2 MET 4 H 0.06 0.14 0.15 -0.55 8.47 8.27 1qypA2 MET 4 HA -0.06 0.14 0.88 -0.75 4.52 4.72 1qypA2 MET 4 HB2 -0.13 0.09 0.01 -0.04 2.15 2.08 1qypA2 MET 4 HB3 -0.08 -0.00 -0.04 -0.04 2.03 1.87 1qypA2 MET 4 HG2 -0.05 -0.06 0.09 -0.04 2.63 2.57 1qypA2 MET 4 HG3 -0.06 0.04 0.07 -0.04 2.56 2.56 1qypA2 MET 4 HE3 -0.10 -0.01 -0.01 -0.04 2.10 1.93 1qypA2 GLU 5 H -0.10 0.08 0.12 -0.55 8.60 8.15 1qypA2 GLU 5 HA -0.05 0.14 0.70 -0.75 4.29 4.31 1qypA2 GLU 5 HB2 -0.06 -0.07 0.14 -0.04 2.09 2.06 1qypA2 GLU 5 HB3 -0.06 0.01 0.04 -0.04 1.99 1.94 1qypA2 GLU 5 HG2 -0.11 -0.02 0.05 -0.04 2.34 2.22 1qypA2 GLU 5 HG3 -0.12 0.05 -0.33 -0.04 2.34 1.90 1qypA2 GLN 6 H -0.07 0.03 0.14 -0.55 8.47 8.02 1qypA2 GLN 6 HA -0.08 -0.02 0.36 -0.75 4.36 3.87 1qypA2 GLN 6 HB2 -0.11 -0.10 -0.36 -0.04 2.15 1.53 1qypA2 GLN 6 HB3 -0.15 0.20 0.03 -0.04 2.02 2.07 1qypA2 GLN 6 HG2 -0.09 -0.08 0.18 -0.04 2.40 2.37 1qypA2 GLN 6 HG3 -0.07 -0.03 0.10 -0.04 2.39 2.34 1qypA2 GLN 6 HE21 -0.09 -0.05 -0.03 -0.04 6.97 6.76 1qypA2 GLN 6 HE22 -0.09 0.01 0.01 -0.04 7.69 7.58 1qypA2 ASP 7 H -0.11 0.12 0.21 -0.55 8.40 8.07 1qypA2 ASP 7 HA -0.11 0.22 0.88 -0.75 4.63 4.87 1qypA2 ASP 7 HB2 -0.08 0.03 0.08 -0.04 2.71 2.70 1qypA2 ASP 7 HB3 -0.08 -0.10 0.12 -0.04 2.70 2.60 1qypA2 LEU 8 H -0.13 0.09 0.16 -0.55 8.37 7.95 1qypA2 LEU 8 HA -0.24 0.27 0.75 -0.75 4.35 4.38 1qypA2 LEU 8 HB2 -0.21 0.03 -0.06 -0.04 1.64 1.35 1qypA2 LEU 8 HB3 -0.19 -0.01 -0.03 -0.04 1.64 1.37 1qypA2 LEU 8 HG -0.39 0.03 0.05 -0.04 1.64 1.29 1qypA2 LEU 8 HD13 -0.35 0.00 -0.08 -0.04 0.93 0.47 1qypA2 LEU 8 HD23 -0.31 -0.00 -0.08 -0.04 0.89 0.46 1qypA2 LYS 9 H -0.11 -0.06 0.05 -0.55 8.42 7.75 1qypA2 LYS 9 HA -0.08 0.06 0.36 -0.75 4.32 3.91 1qypA2 LYS 9 HB2 -0.06 0.00 0.12 -0.04 1.87 1.89 1qypA2 LYS 9 HB3 -0.06 -0.07 0.11 -0.04 1.79 1.73 1qypA2 LYS 9 HG2 -0.03 -0.01 -0.18 -0.04 1.46 1.20 1qypA2 LYS 9 HG3 -0.03 0.04 -0.05 -0.04 1.46 1.38 1qypA2 LYS 9 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.63 1qypA2 LYS 9 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1qypA2 LYS 9 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1qypA2 LYS 9 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1qypA2 THR 10 H -0.08 0.03 -0.30 -0.55 8.28 7.39 1qypA2 THR 10 HA -0.01 0.19 0.86 -0.75 4.39 4.67 1qypA2 THR 10 HB -0.02 0.01 -0.03 -0.04 4.32 4.24 1qypA2 THR 10 HG23 -0.02 0.02 -0.26 -0.04 1.22 0.92 1qypA2 LEU 11 H 0.01 0.20 0.06 -0.55 8.37 8.09 1qypA2 LEU 11 HA -0.09 0.06 0.47 -0.75 4.35 4.03 1qypA2 LEU 11 HB2 -0.15 0.24 -0.25 -0.04 1.64 1.44 1qypA2 LEU 11 HB3 -0.07 -0.05 -0.18 -0.04 1.64 1.30 1qypA2 LEU 11 HG -0.24 0.16 -0.01 -0.04 1.64 1.51 1qypA2 LEU 11 HD13 -0.22 -0.00 0.10 -0.04 0.93 0.77 1qypA2 LEU 11 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 1qypA2 PRO 12 HA 0.12 -0.02 0.45 -0.51 4.44 4.48 1qypA2 PRO 12 HB2 -0.06 0.08 0.08 -0.04 2.28 2.33 1qypA2 PRO 12 HB3 0.18 0.00 0.14 -0.04 2.02 2.31 1qypA2 PRO 12 HG2 -0.48 0.07 0.16 -0.04 2.03 1.74 1qypA2 PRO 12 HG3 -0.07 0.02 0.12 -0.04 2.03 2.05 1qypA2 PRO 12 HD2 -0.22 0.15 0.26 -0.04 3.68 3.83 1qypA2 PRO 12 HD3 -0.08 0.10 0.16 -0.04 3.65 3.79 1qypA2 THR 13 H 0.27 0.06 0.26 -0.55 8.28 8.32 1qypA2 THR 13 HA 0.45 0.09 0.94 -0.75 4.39 5.12 1qypA2 THR 13 HB 0.09 -0.01 0.03 -0.04 4.32 4.39 1qypA2 THR 13 HG23 0.11 0.01 -0.12 -0.04 1.22 1.18 1qypA2 THR 14 H 0.27 0.58 0.28 -0.55 8.28 8.86 1qypA2 THR 14 HA -0.02 0.12 0.79 -0.75 4.39 4.52 1qypA2 THR 14 HB -0.66 0.03 -0.32 -0.04 4.32 3.33 1qypA2 THR 14 HG23 -0.24 0.06 -0.23 -0.04 1.22 0.77 1qypA2 LYS 15 H -0.08 0.14 0.13 -0.55 8.42 8.06 1qypA2 LYS 15 HA -0.03 0.05 0.70 -0.75 4.32 4.28 1qypA2 LYS 15 HB2 -0.06 -0.03 0.23 -0.04 1.87 1.97 1qypA2 LYS 15 HB3 -0.04 0.08 0.10 -0.04 1.79 1.89 1qypA2 LYS 15 HG2 -0.01 -0.08 -0.02 -0.04 1.46 1.30 1qypA2 LYS 15 HG3 -0.02 0.00 0.07 -0.04 1.46 1.47 1qypA2 LYS 15 HD2 -0.01 0.10 0.07 -0.04 1.69 1.81 1qypA2 LYS 15 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.61 1qypA2 LYS 15 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 1qypA2 LYS 15 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 1qypA2 ILE 16 H -0.02 0.22 0.27 -0.55 8.25 8.18 1qypA2 ILE 16 HA -0.05 0.13 0.55 -0.75 4.18 4.05 1qypA2 ILE 16 HB -0.22 0.04 -0.56 -0.04 1.89 1.12 1qypA2 ILE 16 HG12 0.27 0.06 0.02 -0.04 1.49 1.80 1qypA2 ILE 16 HG13 -0.01 0.02 0.10 -0.04 1.21 1.28 1qypA2 ILE 16 HG23 0.24 -0.01 -0.39 -0.04 0.93 0.72 1qypA2 ILE 16 HD13 -0.34 0.00 -0.11 -0.04 0.88 0.38 1qypA2 THR 17 H 0.00 0.15 0.05 -0.55 8.28 7.94 1qypA2 THR 17 HA -0.02 0.28 0.82 -0.75 4.39 4.71 1qypA2 THR 17 HB -0.13 -0.02 -0.13 -0.04 4.32 4.00 1qypA2 THR 17 HG23 -0.05 0.08 0.04 -0.04 1.22 1.25 1qypA2 CYS 18 H -0.08 0.48 0.03 -0.55 8.50 8.38 1qypA2 CYS 18 HA -0.55 0.29 0.91 -0.75 4.58 4.47 1qypA2 CYS 18 HB2 0.06 0.11 -0.06 -0.04 2.97 3.03 1qypA2 CYS 18 HB3 -0.01 -0.23 0.29 -0.04 2.97 2.98 1qypA2 PRO 19 HA -0.13 0.14 0.35 -0.51 4.44 4.29 1qypA2 PRO 19 HB2 -0.11 0.05 0.00 -0.04 2.28 2.18 1qypA2 PRO 19 HB3 -0.15 0.06 0.09 -0.04 2.02 1.98 1qypA2 PRO 19 HG2 -0.27 0.03 0.01 -0.04 2.03 1.77 1qypA2 PRO 19 HG3 -0.42 0.08 0.02 -0.04 2.03 1.67 1qypA2 PRO 19 HD2 -0.58 0.05 0.17 -0.04 3.68 3.27 1qypA2 PRO 19 HD3 -0.82 0.33 0.07 -0.04 3.65 3.18 1qypA2 LYS 20 H -0.04 -0.16 -0.75 -0.55 8.42 6.91 1qypA2 LYS 20 HA -0.07 0.27 0.81 -0.75 4.32 4.57 1qypA2 LYS 20 HB2 0.04 -0.23 0.13 -0.04 1.87 1.77 1qypA2 LYS 20 HB3 -0.07 0.09 -0.00 -0.04 1.79 1.78 1qypA2 LYS 20 HG2 -0.13 -0.07 -0.20 -0.04 1.46 1.02 1qypA2 LYS 20 HG3 -0.82 0.02 -0.05 -0.04 1.46 0.57 1qypA2 LYS 20 HD2 -0.16 0.03 -0.01 -0.04 1.69 1.51 1qypA2 LYS 20 HD3 -0.13 0.15 -0.20 -0.04 1.68 1.46 1qypA2 LYS 20 HE2 -0.18 0.01 -0.06 -0.04 2.99 2.72 1qypA2 LYS 20 HE3 -0.66 -0.02 -0.04 -0.04 2.99 2.23 1qypA2 CYS 21 H 0.03 -0.05 0.12 -0.55 8.50 8.05 1qypA2 CYS 21 HA 0.01 0.24 0.62 -0.75 4.58 4.69 1qypA2 CYS 21 HB2 0.03 0.12 0.09 -0.04 2.97 3.17 1qypA2 CYS 21 HB3 0.05 -0.01 0.10 -0.04 2.97 3.07 1qypA2 GLY 22 H -0.01 -0.04 -0.03 -0.55 8.43 7.81 1qypA2 GLY 22 HA2 -0.03 0.14 0.34 -0.51 4.01 3.95 1qypA2 GLY 22 HA3 -0.01 0.20 0.76 -0.51 4.01 4.44 1qypA2 ASN 23 H 0.02 -0.20 0.06 -0.55 8.53 7.87 1qypA2 ASN 23 HA 0.03 0.15 0.36 -0.75 4.76 4.54 1qypA2 ASN 23 HB2 0.07 -0.06 0.10 -0.04 2.88 2.95 1qypA2 ASN 23 HB3 0.08 -0.03 0.08 -0.04 2.79 2.89 1qypA2 ASN 23 HD21 0.04 0.10 0.04 -0.04 7.03 7.18 1qypA2 ASN 23 HD22 0.03 0.14 0.01 -0.04 7.74 7.88 1qypA2 ASP 24 H 0.02 0.09 0.20 -0.55 8.40 8.16 1qypA2 ASP 24 HA -0.00 0.21 1.00 -0.75 4.63 5.09 1qypA2 ASP 24 HB2 0.00 -0.02 0.02 -0.04 2.71 2.67 1qypA2 ASP 24 HB3 0.00 -0.02 0.08 -0.04 2.70 2.72 1qypA2 THR 25 H 0.04 -0.06 0.10 -0.55 8.28 7.82 1qypA2 THR 25 HA 0.01 0.01 0.89 -0.75 4.39 4.54 1qypA2 THR 25 HB -0.04 -0.07 -0.00 -0.04 4.32 4.17 1qypA2 THR 25 HG23 -0.05 0.07 0.04 -0.04 1.22 1.24 1qypA2 ALA 26 H -0.02 0.56 0.25 -0.55 8.40 8.64 1qypA2 ALA 26 HA -0.08 0.02 0.56 -0.75 4.34 4.08 1qypA2 ALA 26 HB3 0.24 -0.03 -0.73 -0.04 1.41 0.86 1qypA2 TYR 27 H 0.09 0.93 0.26 -0.55 8.29 9.02 1qypA2 TYR 27 HA 0.26 0.05 0.62 -0.75 4.56 4.73 1qypA2 TYR 27 HB2 0.29 -0.10 0.06 -0.04 3.06 3.27 1qypA2 TYR 27 HB3 0.10 0.09 0.06 -0.04 2.98 3.19 1qypA2 TYR 27 HD2 0.10 0.08 0.00 -0.04 7.15 7.29 1qypA2 TYR 27 HE2 0.07 0.03 -0.04 -0.04 6.85 6.87 1qypA2 TRP 28 H 0.09 0.44 0.27 -0.55 7.97 8.22 1qypA2 TRP 28 HA 0.03 0.39 0.95 -0.75 4.62 5.23 1qypA2 TRP 28 HB2 0.30 -0.02 -0.06 -0.04 3.23 3.42 1qypA2 TRP 28 HB3 0.33 0.00 -0.36 -0.04 3.23 3.16 1qypA2 TRP 28 HD1 0.11 -0.20 -0.22 -0.04 7.22 6.86 1qypA2 TRP 28 HE1 0.09 0.11 -0.59 -0.04 10.20 9.76 1qypA2 TRP 28 HE3 0.08 0.01 -0.42 -0.04 7.59 7.22 1qypA2 TRP 28 HZ2 0.07 -0.03 -0.04 -0.04 7.44 7.39 1qypA2 TRP 28 HZ3 0.07 -0.03 -0.10 -0.04 7.13 7.02 1qypA2 TRP 28 HH2 0.06 -0.02 -0.03 -0.04 7.19 7.16 1qypA2 TRP 29 H -0.40 0.42 0.32 -0.55 7.97 7.76 1qypA2 TRP 29 HA -0.16 0.13 0.63 -0.75 4.62 4.46 1qypA2 TRP 29 HB2 -0.13 0.01 0.12 -0.04 3.23 3.20 1qypA2 TRP 29 HB3 -0.23 0.12 -0.20 -0.04 3.23 2.89 1qypA2 TRP 29 HD1 -0.12 0.17 -0.28 -0.04 7.22 6.95 1qypA2 TRP 29 HE1 -0.36 -0.01 -0.13 -0.04 10.20 9.66 1qypA2 TRP 29 HE3 -0.02 -0.10 -0.47 -0.04 7.59 6.96 1qypA2 TRP 29 HZ2 -0.05 0.01 -0.14 -0.04 7.44 7.23 1qypA2 TRP 29 HZ3 0.08 -0.12 -0.31 -0.04 7.13 6.74 1qypA2 TRP 29 HH2 -0.02 -0.02 -0.27 -0.04 7.19 6.84 1qypA2 GLU 30 H 0.22 0.17 0.19 -0.55 8.60 8.64 1qypA2 GLU 30 HA -0.01 0.15 0.96 -0.75 4.29 4.64 1qypA2 GLU 30 HB2 0.07 0.09 -0.01 -0.04 2.09 2.20 1qypA2 GLU 30 HB3 0.14 -0.02 -0.05 -0.04 1.99 2.03 1qypA2 GLU 30 HG2 0.13 -0.05 0.24 -0.04 2.34 2.62 1qypA2 GLU 30 HG3 0.09 0.05 0.01 -0.04 2.34 2.44 1qypA2 MET 31 H 0.05 0.87 0.40 -0.55 8.47 9.24 1qypA2 MET 31 HA 0.05 0.19 0.74 -0.75 4.52 4.75 1qypA2 MET 31 HB2 0.13 0.08 0.22 -0.04 2.15 2.54 1qypA2 MET 31 HB3 0.00 -0.17 0.16 -0.04 2.03 1.98 1qypA2 MET 31 HG2 -0.11 0.08 -0.05 -0.04 2.63 2.50 1qypA2 MET 31 HG3 -0.72 0.01 -0.08 -0.04 2.56 1.72 1qypA2 MET 31 HE3 -0.52 0.02 -0.06 -0.04 2.10 1.50 1qypA2 GLN 32 H 0.01 0.15 0.03 -0.55 8.47 8.12 1qypA2 GLN 32 HA 0.03 0.07 0.68 -0.75 4.36 4.39 1qypA2 GLN 32 HB2 0.02 -0.02 -0.32 -0.04 2.15 1.79 1qypA2 GLN 32 HB3 0.01 0.01 0.22 -0.04 2.02 2.21 1qypA2 GLN 32 HG2 0.01 -0.01 0.04 -0.04 2.40 2.41 1qypA2 GLN 32 HG3 0.02 0.02 0.17 -0.04 2.39 2.56 1qypA2 GLN 32 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 1qypA2 GLN 32 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1qypA2 THR 33 H 0.04 -0.01 0.03 -0.55 8.28 7.79 1qypA2 THR 33 HA 0.02 0.26 0.85 -0.75 4.39 4.76 1qypA2 THR 33 HB 0.05 -0.04 0.16 -0.04 4.32 4.45 1qypA2 THR 33 HG23 0.06 -0.03 -0.13 -0.04 1.22 1.08 1qypA2 ARG 34 H 0.04 0.05 0.05 -0.55 8.46 8.04 1qypA2 ARG 34 HA 0.02 0.28 0.80 -0.75 4.34 4.68 1qypA2 ARG 34 HB2 0.03 -0.04 0.17 -0.04 1.90 2.02 1qypA2 ARG 34 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 1qypA2 ARG 34 HG2 0.01 0.07 -0.03 -0.04 1.67 1.68 1qypA2 ARG 34 HG3 0.02 0.02 -0.19 -0.04 1.67 1.48 1qypA2 ARG 34 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 1qypA2 ARG 34 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1qypA2 ALA 35 H 0.03 0.08 0.08 -0.55 8.40 8.04 1qypA2 ALA 35 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 1qypA2 ALA 35 HB3 0.05 -0.01 -0.29 -0.04 1.41 1.13 1qypA2 GLY 36 H 0.03 0.08 0.02 -0.55 8.43 8.02 1qypA2 GLY 36 HA2 0.01 0.15 0.29 -0.51 4.01 3.95 1qypA2 GLY 36 HA3 0.01 -0.01 0.27 -0.51 4.01 3.78 1qypA2 ASP 37 H 0.03 -0.17 -0.68 -0.55 8.40 7.03 1qypA2 ASP 37 HA 0.01 0.13 0.57 -0.75 4.63 4.58 1qypA2 ASP 37 HB2 0.07 -0.13 0.06 -0.04 2.71 2.66 1qypA2 ASP 37 HB3 0.07 0.07 -0.00 -0.04 2.70 2.79 1qypA2 GLU 38 H 0.01 -0.07 -0.12 -0.55 8.60 7.88 1qypA2 GLU 38 HA -0.10 0.25 0.86 -0.75 4.29 4.55 1qypA2 GLU 38 HB2 -0.34 -0.02 -0.13 -0.04 2.09 1.56 1qypA2 GLU 38 HB3 -0.29 -0.13 0.11 -0.04 1.99 1.64 1qypA2 GLU 38 HG2 -0.59 -0.11 -0.15 -0.04 2.34 1.44 1qypA2 GLU 38 HG3 -0.20 0.25 -0.16 -0.04 2.34 2.19 1qypA2 PRO 39 HA 0.01 0.07 0.29 -0.51 4.44 4.31 1qypA2 PRO 39 HB2 -0.00 -0.04 -0.07 -0.04 2.28 2.12 1qypA2 PRO 39 HB3 0.00 0.11 0.08 -0.04 2.02 2.17 1qypA2 PRO 39 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.95 1qypA2 PRO 39 HG3 -0.00 0.04 -0.02 -0.04 2.03 2.00 1qypA2 PRO 39 HD2 -0.04 0.09 0.08 -0.04 3.68 3.77 1qypA2 PRO 39 HD3 -0.02 0.16 -0.64 -0.04 3.65 3.11 1qypA2 SER 40 H 0.02 -0.03 -0.00 -0.55 8.46 7.90 1qypA2 SER 40 HA 0.03 -0.03 0.24 -0.75 4.49 3.98 1qypA2 SER 40 HB2 0.01 -0.08 -0.49 -0.04 3.95 3.35 1qypA2 SER 40 HB3 -0.00 0.13 0.18 -0.04 3.93 4.19 1qypA2 THR 41 H 0.07 -0.01 0.04 -0.55 8.28 7.84 1qypA2 THR 41 HA -0.04 0.28 0.90 -0.75 4.39 4.78 1qypA2 THR 41 HB 0.26 -0.08 0.03 -0.04 4.32 4.49 1qypA2 THR 41 HG23 -0.17 -0.03 -0.08 -0.04 1.22 0.90 1qypA2 ILE 42 H -0.17 0.04 0.22 -0.55 8.25 7.79 1qypA2 ILE 42 HA -0.21 0.38 1.12 -0.75 4.18 4.72 1qypA2 ILE 42 HB -0.29 -0.16 0.20 -0.04 1.89 1.60 1qypA2 ILE 42 HG12 -0.03 -0.06 -0.24 -0.04 1.49 1.11 1qypA2 ILE 42 HG13 -0.03 0.04 -0.07 -0.04 1.21 1.11 1qypA2 ILE 42 HG23 -0.55 0.03 -0.15 -0.04 0.93 0.22 1qypA2 ILE 42 HD13 0.21 0.05 -0.41 -0.04 0.88 0.69 1qypA2 PHE 43 H -0.86 0.42 0.30 -0.55 8.34 7.64 1qypA2 PHE 43 HA -0.90 0.28 0.92 -0.75 4.62 4.16 1qypA2 PHE 43 HB2 -2.06 -0.02 0.07 -0.04 3.15 1.10 1qypA2 PHE 43 HB3 -0.85 0.00 -0.04 -0.04 3.06 2.13 1qypA2 PHE 43 HD2 -0.24 -0.03 -0.25 -0.04 7.28 6.72 1qypA2 PHE 43 HE2 -0.03 -0.04 -0.13 -0.04 7.38 7.14 1qypA2 PHE 43 HZ -0.00 -0.03 -0.09 -0.04 7.32 7.16 1qypA2 TYR 44 H -1.22 0.22 0.08 -0.55 8.29 6.82 1qypA2 TYR 44 HA -0.47 0.53 1.01 -0.75 4.56 4.88 1qypA2 TYR 44 HB2 -2.48 -0.14 0.06 -0.04 3.06 0.47 1qypA2 TYR 44 HB3 -0.68 0.01 -0.13 -0.04 2.98 2.14 1qypA2 TYR 44 HD2 0.04 0.11 -0.12 -0.04 7.15 7.13 1qypA2 TYR 44 HE2 -0.02 -0.00 -0.13 -0.04 6.85 6.65 1qypA2 LYS 45 H 0.39 0.53 0.05 -0.55 8.42 8.83 1qypA2 LYS 45 HA 0.09 0.33 0.80 -0.75 4.32 4.78 1qypA2 LYS 45 HB2 0.72 0.01 0.04 -0.04 1.87 2.59 1qypA2 LYS 45 HB3 0.54 0.02 0.04 -0.04 1.79 2.35 1qypA2 LYS 45 HG2 0.28 0.01 -0.37 -0.04 1.46 1.33 1qypA2 LYS 45 HG3 0.54 -0.05 -0.22 -0.04 1.46 1.69 1qypA2 LYS 45 HD2 -0.11 0.00 -0.12 -0.04 1.69 1.43 1qypA2 LYS 45 HD3 0.07 0.01 -0.10 -0.04 1.68 1.61 1qypA2 LYS 45 HE2 0.03 0.02 -0.09 -0.04 2.99 2.91 1qypA2 LYS 45 HE3 0.16 0.02 -0.21 -0.04 2.99 2.92 1qypA2 CYS 46 H 0.52 0.65 0.41 -0.55 8.50 9.53 1qypA2 CYS 46 HA 0.32 0.32 0.64 -0.75 4.58 5.10 1qypA2 CYS 46 HB2 0.46 0.10 0.12 -0.04 2.97 3.61 1qypA2 CYS 46 HB3 0.51 -0.06 0.33 -0.04 2.97 3.70 1qypA2 THR 47 H 0.04 0.49 0.13 -0.55 8.28 8.38 1qypA2 THR 47 HA 0.29 0.23 0.67 -0.75 4.39 4.83 1qypA2 THR 47 HB -0.02 0.07 0.13 -0.04 4.32 4.45 1qypA2 THR 47 HG23 -0.81 0.03 -0.29 -0.04 1.22 0.11 1qypA2 LYS 48 H 0.19 0.02 -0.53 -0.55 8.42 7.55 1qypA2 LYS 48 HA 0.10 0.25 0.70 -0.75 4.32 4.61 1qypA2 LYS 48 HB2 0.07 0.10 -0.17 -0.04 1.87 1.83 1qypA2 LYS 48 HB3 0.10 -0.28 0.10 -0.04 1.79 1.67 1qypA2 LYS 48 HG2 0.07 -0.05 -0.10 -0.04 1.46 1.34 1qypA2 LYS 48 HG3 0.06 0.09 -0.05 -0.04 1.46 1.52 1qypA2 LYS 48 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.64 1qypA2 LYS 48 HD3 0.04 0.00 -0.11 -0.04 1.68 1.57 1qypA2 LYS 48 HE2 0.03 0.04 -0.04 -0.04 2.99 2.97 1qypA2 LYS 48 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 1qypA2 CYS 49 H 0.14 -0.01 0.12 -0.55 8.50 8.21 1qypA2 CYS 49 HA 0.09 0.22 0.57 -0.75 4.58 4.71 1qypA2 CYS 49 HB2 0.09 0.12 0.05 -0.04 2.97 3.18 1qypA2 CYS 49 HB3 0.08 -0.02 0.10 -0.04 2.97 3.09 1qypA2 GLY 50 H 0.22 -0.20 -0.15 -0.55 8.43 7.75 1qypA2 GLY 50 HA2 0.24 0.15 0.25 -0.51 4.01 4.14 1qypA2 GLY 50 HA3 0.16 0.19 0.57 -0.51 4.01 4.43 1qypA2 HIS 51 H 0.40 -0.04 0.17 -0.55 8.41 8.39 1qypA2 HIS 51 HA 0.25 0.29 0.91 -0.75 4.63 5.32 1qypA2 HIS 51 HB2 0.19 0.07 -0.10 -0.04 3.26 3.38 1qypA2 HIS 51 HB3 0.32 -0.18 0.12 -0.04 3.20 3.41 1qypA2 HIS 51 HD2 0.23 0.04 0.15 -0.04 6.97 7.35 1qypA2 HIS 51 HE1 0.09 0.01 -0.09 -0.04 7.75 7.71 1qypA2 THR 52 H 0.16 0.25 0.17 -0.55 8.28 8.31 1qypA2 THR 52 HA -0.38 0.55 1.04 -0.75 4.39 4.85 1qypA2 THR 52 HB 0.26 -0.03 -0.34 -0.04 4.32 4.16 1qypA2 THR 52 HG23 0.33 0.01 -0.13 -0.04 1.22 1.39 1qypA2 TRP 53 H -1.16 0.26 0.19 -0.55 7.97 6.71 1qypA2 TRP 53 HA -0.14 0.22 0.87 -0.75 4.62 4.82 1qypA2 TRP 53 HB2 -0.11 -0.07 0.22 -0.04 3.23 3.24 1qypA2 TRP 53 HB3 -0.12 0.02 -0.04 -0.04 3.23 3.05 1qypA2 TRP 53 HD1 -0.01 0.20 -0.07 -0.04 7.22 7.29 1qypA2 TRP 53 HE1 0.25 0.01 -0.08 -0.04 10.20 10.33 1qypA2 TRP 53 HE3 -0.61 -0.20 -0.32 -0.04 7.59 6.41 1qypA2 TRP 53 HZ2 -0.00 -0.05 -0.14 -0.04 7.44 7.21 1qypA2 TRP 53 HZ3 0.01 -0.10 0.10 -0.04 7.13 7.10 1qypA2 TRP 53 HH2 0.06 -0.13 -0.18 -0.04 7.19 6.90 1qypA2 ARG 54 H 0.09 0.22 0.18 -0.55 8.46 8.40 1qypA2 ARG 54 HA -0.98 0.27 1.00 -0.75 4.34 3.88 1qypA2 ARG 54 HB2 -0.36 -0.07 -0.02 -0.04 1.90 1.40 1qypA2 ARG 54 HB3 -0.91 0.04 -0.13 -0.04 1.80 0.76 1qypA2 ARG 54 HG2 -0.13 -0.07 0.06 -0.04 1.67 1.49 1qypA2 ARG 54 HG3 -0.07 0.06 0.03 -0.04 1.67 1.64 1qypA2 ARG 54 HD2 -0.08 0.03 -0.06 -0.04 3.22 3.07 1qypA2 ARG 54 HD3 -0.13 -0.01 -0.06 -0.04 3.22 2.97 1qypA2 SER 55 H -0.51 0.55 0.34 -0.55 8.46 8.30 1qypA2 SER 55 HA 0.13 0.15 0.63 -0.75 4.49 4.64 1qypA2 SER 55 HB2 -0.15 -0.16 0.12 -0.04 3.95 3.71 1qypA2 SER 55 HB3 0.14 0.04 0.05 -0.04 3.93 4.12 1qypA2 TYR 56 H -0.09 -0.05 0.10 -0.55 8.29 7.70 1qypA2 TYR 56 HA -0.07 0.04 0.30 -0.75 4.56 4.08 1qypA2 TYR 56 HB2 -0.07 -0.08 -0.26 -0.04 3.06 2.62 1qypA2 TYR 56 HB3 -0.03 0.29 -0.07 -0.04 2.98 3.14 1qypA2 TYR 56 HD2 -0.02 0.00 0.06 -0.04 7.15 7.15 1qypA2 TYR 56 HE2 -0.01 -0.04 0.01 -0.04 6.85 6.78 1qypA2 GLU 57 H -0.08 -0.07 -0.31 -0.55 8.60 7.59 1qypA2 GLU 57 HA -0.09 0.25 0.59 -0.75 4.29 4.29 1qypA2 GLU 57 HB2 -0.01 -0.06 -0.12 -0.04 2.09 1.86 1qypA2 GLU 57 HB3 -0.04 0.00 0.02 -0.04 1.99 1.92 1qypA2 GLU 57 HG2 0.00 0.08 -0.03 -0.04 2.34 2.35 1qypA2 GLU 57 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.25