============================================================================= 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 4.220 10.723 -16.569 -99.200 -91.000 TYR 27 0.840 -4.491 9.353 -6.643 -99.200 -91.000 TRP 28 1.040 -7.818 3.100 -1.275 -99.200 -91.000 TRP6 28 1.020 -8.456 0.798 -1.082 -99.200 -91.000 TRP 29 1.040 -2.067 -0.121 -5.540 -99.200 -91.000 TRP6 29 1.020 -1.337 2.149 -5.307 -99.200 -91.000 PHE 43 1.000 2.568 -1.672 -2.428 -99.200 -91.000 TYR 44 0.840 -2.652 3.634 1.835 -99.200 -91.000 HIS 51 0.900 6.885 8.225 -2.267 -99.200 -91.000 TRP 53 1.040 2.376 5.579 1.883 -99.200 -91.000 TRP6 53 1.020 1.856 7.457 0.486 -99.200 -91.000 TYR 56 0.840 3.320 -6.521 5.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA22 GLY 1 HA2 -0.03 -0.00 0.15 -0.51 4.01 3.62 1qypA22 GLY 1 HA3 -0.02 -0.04 0.08 -0.51 4.01 3.52 1qypA22 SER 2 H -0.01 0.14 -0.13 -0.55 8.46 7.92 1qypA22 SER 2 HA 0.03 0.06 0.41 -0.75 4.49 4.23 1qypA22 SER 2 HB2 -0.01 -0.12 -0.03 -0.04 3.95 3.75 1qypA22 SER 2 HB3 -0.00 0.26 0.05 -0.04 3.93 4.20 1qypA22 HIS 3 H -0.05 0.54 -0.04 -0.55 8.41 8.31 1qypA22 HIS 3 HA -0.01 0.01 0.31 -0.75 4.63 4.18 1qypA22 HIS 3 HB2 -0.03 0.12 -0.61 -0.04 3.26 2.70 1qypA22 HIS 3 HB3 -0.02 -0.05 0.17 -0.04 3.20 3.26 1qypA22 HIS 3 HD2 -0.02 -0.02 -0.07 -0.04 6.97 6.82 1qypA22 HIS 3 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 1qypA22 MET 4 H 0.10 0.21 0.33 -0.55 8.47 8.57 1qypA22 MET 4 HA 0.02 0.14 0.77 -0.75 4.52 4.70 1qypA22 MET 4 HB2 -0.01 -0.05 0.22 -0.04 2.15 2.27 1qypA22 MET 4 HB3 0.00 -0.02 0.04 -0.04 2.03 2.01 1qypA22 MET 4 HG2 0.07 0.04 -0.17 -0.04 2.63 2.53 1qypA22 MET 4 HG3 0.06 -0.01 0.02 -0.04 2.56 2.60 1qypA22 MET 4 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 1qypA22 GLU 5 H -0.03 0.19 0.20 -0.55 8.60 8.41 1qypA22 GLU 5 HA -0.03 0.08 0.60 -0.75 4.29 4.18 1qypA22 GLU 5 HB2 -0.06 -0.06 -0.02 -0.04 2.09 1.91 1qypA22 GLU 5 HB3 -0.04 0.15 -0.13 -0.04 1.99 1.93 1qypA22 GLU 5 HG2 -0.06 -0.08 -0.16 -0.04 2.34 2.00 1qypA22 GLU 5 HG3 -0.10 -0.03 0.06 -0.04 2.34 2.23 1qypA22 GLN 6 H -0.04 0.12 0.13 -0.55 8.47 8.12 1qypA22 GLN 6 HA -0.05 0.04 0.37 -0.75 4.36 3.97 1qypA22 GLN 6 HB2 -0.09 0.02 -0.46 -0.04 2.15 1.58 1qypA22 GLN 6 HB3 -0.10 -0.15 0.14 -0.04 2.02 1.87 1qypA22 GLN 6 HG2 -0.06 0.04 0.09 -0.04 2.40 2.42 1qypA22 GLN 6 HG3 -0.08 0.04 0.02 -0.04 2.39 2.33 1qypA22 GLN 6 HE21 -0.09 -0.03 0.08 -0.04 6.97 6.88 1qypA22 GLN 6 HE22 -0.07 0.09 0.07 -0.04 7.69 7.73 1qypA22 ASP 7 H -0.08 0.09 0.15 -0.55 8.40 8.01 1qypA22 ASP 7 HA -0.07 0.21 0.67 -0.75 4.63 4.68 1qypA22 ASP 7 HB2 -0.06 -0.06 0.11 -0.04 2.71 2.66 1qypA22 ASP 7 HB3 -0.09 0.03 0.15 -0.04 2.70 2.75 1qypA22 LEU 8 H -0.14 0.38 -0.47 -0.55 8.37 7.59 1qypA22 LEU 8 HA -0.26 -0.01 0.26 -0.75 4.35 3.59 1qypA22 LEU 8 HB2 -0.19 -0.07 -0.66 -0.04 1.64 0.68 1qypA22 LEU 8 HB3 -0.27 0.14 0.21 -0.04 1.64 1.68 1qypA22 LEU 8 HG -0.27 -0.03 0.03 -0.04 1.64 1.32 1qypA22 LEU 8 HD13 -0.24 -0.01 -0.05 -0.04 0.93 0.58 1qypA22 LEU 8 HD23 -0.47 -0.01 0.01 -0.04 0.89 0.38 1qypA22 LYS 9 H -0.16 -0.17 -0.42 -0.55 8.42 7.12 1qypA22 LYS 9 HA -0.14 -0.06 0.23 -0.75 4.32 3.61 1qypA22 LYS 9 HB2 -0.17 -0.08 0.16 -0.04 1.87 1.74 1qypA22 LYS 9 HB3 -0.19 -0.07 -0.06 -0.04 1.79 1.43 1qypA22 LYS 9 HG2 -0.36 -0.15 -0.81 -0.04 1.46 0.10 1qypA22 LYS 9 HG3 -0.30 0.26 -0.28 -0.04 1.46 1.10 1qypA22 LYS 9 HD2 -0.38 0.06 -0.09 -0.04 1.69 1.25 1qypA22 LYS 9 HD3 -0.22 -0.05 0.00 -0.04 1.68 1.37 1qypA22 LYS 9 HE2 -0.25 -0.05 -0.08 -0.04 2.99 2.57 1qypA22 LYS 9 HE3 -0.47 -0.01 -0.15 -0.04 2.99 2.31 1qypA22 THR 10 H -0.16 0.08 0.19 -0.55 8.28 7.84 1qypA22 THR 10 HA -0.15 0.23 0.95 -0.75 4.39 4.66 1qypA22 THR 10 HB -0.09 -0.00 0.04 -0.04 4.32 4.23 1qypA22 THR 10 HG23 -0.09 -0.02 -0.29 -0.04 1.22 0.78 1qypA22 LEU 11 H -0.13 0.21 0.15 -0.55 8.37 8.05 1qypA22 LEU 11 HA -0.21 0.05 0.60 -0.75 4.35 4.03 1qypA22 LEU 11 HB2 -0.22 0.14 0.05 -0.04 1.64 1.57 1qypA22 LEU 11 HB3 -0.25 0.09 -0.08 -0.04 1.64 1.36 1qypA22 LEU 11 HG -0.16 -0.03 0.12 -0.04 1.64 1.53 1qypA22 LEU 11 HD13 -0.20 -0.02 -0.12 -0.04 0.93 0.55 1qypA22 LEU 11 HD23 -0.33 0.03 -0.38 -0.04 0.89 0.18 1qypA22 PRO 12 HA 0.07 0.04 0.43 -0.51 4.44 4.47 1qypA22 PRO 12 HB2 0.37 0.10 0.05 -0.04 2.28 2.77 1qypA22 PRO 12 HB3 0.14 0.00 0.17 -0.04 2.02 2.29 1qypA22 PRO 12 HG2 -0.11 0.06 0.08 -0.04 2.03 2.01 1qypA22 PRO 12 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1qypA22 PRO 12 HD2 -0.55 0.21 0.28 -0.04 3.68 3.57 1qypA22 PRO 12 HD3 -0.17 0.10 0.19 -0.04 3.65 3.72 1qypA22 THR 13 H 0.24 0.12 0.22 -0.55 8.28 8.31 1qypA22 THR 13 HA 0.38 0.13 1.00 -0.75 4.39 5.14 1qypA22 THR 13 HB 0.05 0.02 -0.03 -0.04 4.32 4.32 1qypA22 THR 13 HG23 0.19 0.03 -0.20 -0.04 1.22 1.21 1qypA22 THR 14 H 0.27 0.68 0.30 -0.55 8.28 8.98 1qypA22 THR 14 HA 0.07 0.14 0.87 -0.75 4.39 4.71 1qypA22 THR 14 HB -0.17 0.00 -0.25 -0.04 4.32 3.86 1qypA22 THR 14 HG23 0.02 0.08 -0.20 -0.04 1.22 1.09 1qypA22 LYS 15 H -0.04 0.14 0.12 -0.55 8.42 8.09 1qypA22 LYS 15 HA -0.01 0.06 0.68 -0.75 4.32 4.29 1qypA22 LYS 15 HB2 -0.04 -0.03 0.24 -0.04 1.87 2.00 1qypA22 LYS 15 HB3 -0.03 0.06 0.09 -0.04 1.79 1.87 1qypA22 LYS 15 HG2 0.00 -0.06 0.01 -0.04 1.46 1.36 1qypA22 LYS 15 HG3 -0.01 0.00 0.05 -0.04 1.46 1.46 1qypA22 LYS 15 HD2 -0.01 0.13 0.05 -0.04 1.69 1.82 1qypA22 LYS 15 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 1qypA22 LYS 15 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1qypA22 LYS 15 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1qypA22 ILE 16 H -0.01 0.22 0.36 -0.55 8.25 8.28 1qypA22 ILE 16 HA -0.07 0.10 0.61 -0.75 4.18 4.07 1qypA22 ILE 16 HB -0.26 0.02 -0.50 -0.04 1.89 1.11 1qypA22 ILE 16 HG12 0.16 0.15 -0.05 -0.04 1.49 1.70 1qypA22 ILE 16 HG13 -0.07 -0.04 0.09 -0.04 1.21 1.15 1qypA22 ILE 16 HG23 0.18 0.01 -0.39 -0.04 0.93 0.68 1qypA22 ILE 16 HD13 -0.50 -0.01 -0.11 -0.04 0.88 0.21 1qypA22 THR 17 H -0.06 0.09 0.05 -0.55 8.28 7.81 1qypA22 THR 17 HA -0.04 0.32 0.66 -0.75 4.39 4.57 1qypA22 THR 17 HB -0.16 -0.05 -0.12 -0.04 4.32 3.95 1qypA22 THR 17 HG23 -0.07 0.02 0.04 -0.04 1.22 1.17 1qypA22 CYS 18 H -0.11 0.55 -0.10 -0.55 8.50 8.30 1qypA22 CYS 18 HA -0.77 0.27 0.82 -0.75 4.58 4.15 1qypA22 CYS 18 HB2 0.09 0.13 -0.06 -0.04 2.97 3.09 1qypA22 CYS 18 HB3 -0.02 -0.18 0.16 -0.04 2.97 2.89 1qypA22 PRO 19 HA -0.18 0.13 0.34 -0.51 4.44 4.21 1qypA22 PRO 19 HB2 -0.14 0.05 -0.03 -0.04 2.28 2.12 1qypA22 PRO 19 HB3 -0.19 0.06 0.09 -0.04 2.02 1.93 1qypA22 PRO 19 HG2 -0.27 0.03 0.02 -0.04 2.03 1.77 1qypA22 PRO 19 HG3 -0.54 0.07 0.04 -0.04 2.03 1.56 1qypA22 PRO 19 HD2 -0.89 0.05 0.18 -0.04 3.68 2.98 1qypA22 PRO 19 HD3 -1.16 0.38 0.14 -0.04 3.65 2.96 1qypA22 LYS 20 H -0.13 -0.09 -0.67 -0.55 8.42 6.98 1qypA22 LYS 20 HA -0.15 0.22 0.65 -0.75 4.32 4.28 1qypA22 LYS 20 HB2 -0.13 -0.06 0.05 -0.04 1.87 1.69 1qypA22 LYS 20 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.71 1qypA22 LYS 20 HG2 -0.43 0.05 -0.04 -0.04 1.46 1.00 1qypA22 LYS 20 HG3 -0.56 0.01 -0.05 -0.04 1.46 0.82 1qypA22 LYS 20 HD2 -0.05 -0.02 -0.09 -0.04 1.69 1.49 1qypA22 LYS 20 HD3 -0.09 0.04 -0.03 -0.04 1.68 1.56 1qypA22 LYS 20 HE2 -0.13 -0.00 -0.03 -0.04 2.99 2.79 1qypA22 LYS 20 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1qypA22 CYS 21 H -0.01 -0.04 0.06 -0.55 8.50 7.97 1qypA22 CYS 21 HA -0.02 0.30 0.78 -0.75 4.58 4.90 1qypA22 CYS 21 HB2 0.02 0.11 0.15 -0.04 2.97 3.20 1qypA22 CYS 21 HB3 0.03 0.01 0.03 -0.04 2.97 3.00 1qypA22 GLY 22 H -0.06 0.24 -0.28 -0.55 8.43 7.78 1qypA22 GLY 22 HA2 -0.07 0.11 0.36 -0.51 4.01 3.90 1qypA22 GLY 22 HA3 -0.04 0.05 0.37 -0.51 4.01 3.89 1qypA22 ASN 23 H -0.00 -0.21 -0.57 -0.55 8.53 7.20 1qypA22 ASN 23 HA 0.02 0.11 0.31 -0.75 4.76 4.44 1qypA22 ASN 23 HB2 0.06 0.02 0.10 -0.04 2.88 3.02 1qypA22 ASN 23 HB3 0.07 -0.15 0.11 -0.04 2.79 2.78 1qypA22 ASN 23 HD21 0.06 0.07 -0.09 -0.04 7.03 7.02 1qypA22 ASN 23 HD22 0.04 0.19 0.20 -0.04 7.74 8.13 1qypA22 ASP 24 H 0.02 0.05 0.22 -0.55 8.40 8.14 1qypA22 ASP 24 HA -0.01 0.19 0.89 -0.75 4.63 4.94 1qypA22 ASP 24 HB2 -0.01 0.00 0.11 -0.04 2.71 2.77 1qypA22 ASP 24 HB3 -0.01 0.04 0.02 -0.04 2.70 2.72 1qypA22 THR 25 H 0.03 -0.10 0.16 -0.55 8.28 7.83 1qypA22 THR 25 HA 0.02 0.04 1.07 -0.75 4.39 4.76 1qypA22 THR 25 HB -0.03 -0.07 0.02 -0.04 4.32 4.20 1qypA22 THR 25 HG23 -0.04 0.06 0.01 -0.04 1.22 1.22 1qypA22 ALA 26 H 0.00 0.56 0.30 -0.55 8.40 8.71 1qypA22 ALA 26 HA -0.09 -0.03 0.62 -0.75 4.34 4.09 1qypA22 ALA 26 HB3 0.28 -0.01 -0.71 -0.04 1.41 0.94 1qypA22 TYR 27 H 0.05 0.86 0.25 -0.55 8.29 8.90 1qypA22 TYR 27 HA 0.28 0.05 0.69 -0.75 4.56 4.82 1qypA22 TYR 27 HB2 0.30 -0.11 0.07 -0.04 3.06 3.27 1qypA22 TYR 27 HB3 0.12 0.18 0.12 -0.04 2.98 3.36 1qypA22 TYR 27 HD2 0.10 0.08 0.01 -0.04 7.15 7.30 1qypA22 TYR 27 HE2 0.06 0.00 -0.06 -0.04 6.85 6.81 1qypA22 TRP 28 H 0.23 0.49 0.21 -0.55 7.97 8.36 1qypA22 TRP 28 HA -0.14 0.39 0.91 -0.75 4.62 5.03 1qypA22 TRP 28 HB2 0.01 -0.02 -0.07 -0.04 3.23 3.12 1qypA22 TRP 28 HB3 0.47 0.01 -0.44 -0.04 3.23 3.23 1qypA22 TRP 28 HD1 0.17 -0.14 -0.45 -0.04 7.22 6.76 1qypA22 TRP 28 HE1 0.11 0.01 -0.27 -0.04 10.20 10.01 1qypA22 TRP 28 HE3 -0.06 0.04 -0.42 -0.04 7.59 7.11 1qypA22 TRP 28 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.42 1qypA22 TRP 28 HZ3 0.03 -0.04 -0.16 -0.04 7.13 6.93 1qypA22 TRP 28 HH2 0.06 -0.01 -0.05 -0.04 7.19 7.14 1qypA22 TRP 29 H -0.55 0.44 0.32 -0.55 7.97 7.63 1qypA22 TRP 29 HA -0.43 0.11 0.62 -0.75 4.62 4.16 1qypA22 TRP 29 HB2 -0.20 0.01 0.14 -0.04 3.23 3.13 1qypA22 TRP 29 HB3 -0.30 0.12 -0.21 -0.04 3.23 2.79 1qypA22 TRP 29 HD1 -0.16 0.24 -0.21 -0.04 7.22 7.05 1qypA22 TRP 29 HE1 -0.41 -0.01 -0.14 -0.04 10.20 9.60 1qypA22 TRP 29 HE3 -0.07 -0.10 -0.44 -0.04 7.59 6.93 1qypA22 TRP 29 HZ2 -0.09 0.01 -0.15 -0.04 7.44 7.17 1qypA22 TRP 29 HZ3 0.04 -0.16 -0.28 -0.04 7.13 6.69 1qypA22 TRP 29 HH2 -0.07 -0.04 -0.28 -0.04 7.19 6.75 1qypA22 GLU 30 H 0.17 0.15 0.17 -0.55 8.60 8.54 1qypA22 GLU 30 HA 0.02 0.21 0.95 -0.75 4.29 4.72 1qypA22 GLU 30 HB2 0.10 -0.00 -0.11 -0.04 2.09 2.04 1qypA22 GLU 30 HB3 0.19 -0.01 -0.05 -0.04 1.99 2.07 1qypA22 GLU 30 HG2 0.08 0.00 -0.44 -0.04 2.34 1.94 1qypA22 GLU 30 HG3 0.09 0.02 -0.11 -0.04 2.34 2.31 1qypA22 MET 31 H 0.11 0.55 0.35 -0.55 8.47 8.93 1qypA22 MET 31 HA 0.03 0.16 0.82 -0.75 4.52 4.77 1qypA22 MET 31 HB2 0.09 0.02 -0.02 -0.04 2.15 2.20 1qypA22 MET 31 HB3 -0.14 0.07 0.01 -0.04 2.03 1.93 1qypA22 MET 31 HG2 -0.03 0.03 -0.03 -0.04 2.63 2.56 1qypA22 MET 31 HG3 -0.03 -0.04 -0.72 -0.04 2.56 1.72 1qypA22 MET 31 HE3 -0.32 0.01 -0.04 -0.04 2.10 1.70 1qypA22 GLN 32 H -0.00 0.18 0.13 -0.55 8.47 8.23 1qypA22 GLN 32 HA 0.02 0.04 0.66 -0.75 4.36 4.33 1qypA22 GLN 32 HB2 -0.00 0.01 0.09 -0.04 2.15 2.20 1qypA22 GLN 32 HB3 0.00 0.17 -0.11 -0.04 2.02 2.03 1qypA22 GLN 32 HG2 0.02 0.06 -0.29 -0.04 2.40 2.14 1qypA22 GLN 32 HG3 0.01 -0.08 -0.12 -0.04 2.39 2.17 1qypA22 GLN 32 HE21 0.01 -0.09 -0.16 -0.04 6.97 6.69 1qypA22 GLN 32 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 1qypA22 THR 33 H 0.00 0.14 0.18 -0.55 8.28 8.05 1qypA22 THR 33 HA -0.01 0.17 0.73 -0.75 4.39 4.52 1qypA22 THR 33 HB -0.11 0.01 0.04 -0.04 4.32 4.23 1qypA22 THR 33 HG23 -0.12 0.01 -0.06 -0.04 1.22 1.01 1qypA22 ARG 34 H -0.00 0.02 0.05 -0.55 8.46 7.97 1qypA22 ARG 34 HA -0.01 0.25 0.78 -0.75 4.34 4.61 1qypA22 ARG 34 HB2 0.00 0.07 0.07 -0.04 1.90 2.01 1qypA22 ARG 34 HB3 0.00 -0.16 0.13 -0.04 1.80 1.73 1qypA22 ARG 34 HG2 0.00 -0.01 0.04 -0.04 1.67 1.65 1qypA22 ARG 34 HG3 -0.01 0.11 -0.11 -0.04 1.67 1.62 1qypA22 ARG 34 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.09 1qypA22 ARG 34 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1qypA22 ALA 35 H 0.00 0.14 0.08 -0.55 8.40 8.07 1qypA22 ALA 35 HA -0.00 0.07 0.31 -0.75 4.34 3.97 1qypA22 ALA 35 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 1qypA22 GLY 36 H 0.00 0.02 -0.61 -0.55 8.43 7.29 1qypA22 GLY 36 HA2 0.00 0.07 0.17 -0.51 4.01 3.74 1qypA22 GLY 36 HA3 0.00 0.00 0.42 -0.51 4.01 3.93 1qypA22 ASP 37 H 0.01 0.12 0.04 -0.55 8.40 8.02 1qypA22 ASP 37 HA 0.01 -0.01 0.34 -0.75 4.63 4.21 1qypA22 ASP 37 HB2 0.01 0.01 -0.51 -0.04 2.71 2.18 1qypA22 ASP 37 HB3 0.02 0.07 0.25 -0.04 2.70 2.99 1qypA22 GLU 38 H 0.01 -0.07 -0.15 -0.55 8.60 7.85 1qypA22 GLU 38 HA 0.02 -0.05 0.33 -0.75 4.29 3.85 1qypA22 GLU 38 HB2 0.02 -0.10 -0.05 -0.04 2.09 1.92 1qypA22 GLU 38 HB3 0.02 0.21 -0.34 -0.04 1.99 1.85 1qypA22 GLU 38 HG2 0.04 0.09 -0.03 -0.04 2.34 2.39 1qypA22 GLU 38 HG3 0.04 0.05 -0.10 -0.04 2.34 2.28 1qypA22 PRO 39 HA 0.04 0.00 0.25 -0.51 4.44 4.22 1qypA22 PRO 39 HB2 0.07 -0.01 -0.11 -0.04 2.28 2.19 1qypA22 PRO 39 HB3 0.05 -0.07 -0.43 -0.04 2.02 1.53 1qypA22 PRO 39 HG2 0.06 0.04 -0.07 -0.04 2.03 2.02 1qypA22 PRO 39 HG3 0.04 0.04 -0.09 -0.04 2.03 1.98 1qypA22 PRO 39 HD2 0.04 0.13 0.10 -0.04 3.68 3.91 1qypA22 PRO 39 HD3 0.03 0.06 0.09 -0.04 3.65 3.78 1qypA22 SER 40 H 0.07 0.24 0.26 -0.55 8.46 8.48 1qypA22 SER 40 HA 0.07 0.08 0.43 -0.75 4.49 4.31 1qypA22 SER 40 HB2 0.07 0.20 0.11 -0.04 3.95 4.29 1qypA22 SER 40 HB3 0.06 -0.10 -0.22 -0.04 3.93 3.63 1qypA22 THR 41 H 0.07 0.18 0.27 -0.55 8.28 8.25 1qypA22 THR 41 HA 0.10 0.13 0.67 -0.75 4.39 4.53 1qypA22 THR 41 HB 0.14 0.04 0.11 -0.04 4.32 4.56 1qypA22 THR 41 HG23 -0.25 0.01 -0.13 -0.04 1.22 0.82 1qypA22 ILE 42 H -0.13 0.12 0.18 -0.55 8.25 7.86 1qypA22 ILE 42 HA -0.15 0.30 1.04 -0.75 4.18 4.61 1qypA22 ILE 42 HB -0.27 -0.07 0.13 -0.04 1.89 1.64 1qypA22 ILE 42 HG12 0.02 0.02 -0.15 -0.04 1.49 1.34 1qypA22 ILE 42 HG13 0.06 -0.00 -0.27 -0.04 1.21 0.96 1qypA22 ILE 42 HG23 -0.71 0.01 -0.24 -0.04 0.93 -0.05 1qypA22 ILE 42 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.60 1qypA22 PHE 43 H -0.86 0.58 0.33 -0.55 8.34 7.83 1qypA22 PHE 43 HA -0.83 0.32 1.01 -0.75 4.62 4.36 1qypA22 PHE 43 HB2 -2.14 -0.02 0.05 -0.04 3.15 1.00 1qypA22 PHE 43 HB3 -0.75 -0.00 -0.04 -0.04 3.06 2.23 1qypA22 PHE 43 HD2 -0.29 -0.00 -0.20 -0.04 7.28 6.74 1qypA22 PHE 43 HE2 -0.07 0.00 -0.17 -0.04 7.38 7.10 1qypA22 PHE 43 HZ -0.06 0.01 -0.12 -0.04 7.32 7.10 1qypA22 TYR 44 H -1.19 0.18 0.03 -0.55 8.29 6.75 1qypA22 TYR 44 HA -0.50 0.54 1.00 -0.75 4.56 4.85 1qypA22 TYR 44 HB2 -2.56 -0.14 0.06 -0.04 3.06 0.37 1qypA22 TYR 44 HB3 -0.75 0.02 -0.13 -0.04 2.98 2.08 1qypA22 TYR 44 HD2 -0.01 0.13 -0.21 -0.04 7.15 7.02 1qypA22 TYR 44 HE2 -0.04 -0.01 -0.16 -0.04 6.85 6.60 1qypA22 LYS 45 H 0.39 0.42 -0.01 -0.55 8.42 8.67 1qypA22 LYS 45 HA 0.07 0.28 0.61 -0.75 4.32 4.52 1qypA22 LYS 45 HB2 0.70 0.02 0.03 -0.04 1.87 2.58 1qypA22 LYS 45 HB3 0.52 0.02 0.02 -0.04 1.79 2.30 1qypA22 LYS 45 HG2 0.23 -0.04 -0.39 -0.04 1.46 1.22 1qypA22 LYS 45 HG3 0.46 -0.01 -0.20 -0.04 1.46 1.67 1qypA22 LYS 45 HD2 -0.04 0.02 -0.11 -0.04 1.69 1.51 1qypA22 LYS 45 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 1qypA22 LYS 45 HE2 0.15 -0.02 -0.12 -0.04 2.99 2.96 1qypA22 LYS 45 HE3 0.14 -0.01 -0.36 -0.04 2.99 2.72 1qypA22 CYS 46 H 0.49 0.66 0.43 -0.55 8.50 9.54 1qypA22 CYS 46 HA 0.32 0.29 0.66 -0.75 4.58 5.09 1qypA22 CYS 46 HB2 0.50 0.09 0.11 -0.04 2.97 3.63 1qypA22 CYS 46 HB3 0.57 0.01 0.34 -0.04 2.97 3.84 1qypA22 THR 47 H -0.01 0.50 0.11 -0.55 8.28 8.33 1qypA22 THR 47 HA 0.28 0.19 0.59 -0.75 4.39 4.69 1qypA22 THR 47 HB -0.04 0.06 0.14 -0.04 4.32 4.43 1qypA22 THR 47 HG23 -0.89 0.01 -0.16 -0.04 1.22 0.14 1qypA22 LYS 48 H 0.17 0.07 -0.63 -0.55 8.42 7.47 1qypA22 LYS 48 HA 0.08 0.26 0.79 -0.75 4.32 4.69 1qypA22 LYS 48 HB2 0.07 0.02 -0.19 -0.04 1.87 1.73 1qypA22 LYS 48 HB3 0.09 -0.26 0.14 -0.04 1.79 1.72 1qypA22 LYS 48 HG2 0.05 -0.01 0.00 -0.04 1.46 1.46 1qypA22 LYS 48 HG3 0.06 0.07 -0.14 -0.04 1.46 1.41 1qypA22 LYS 48 HD2 0.05 0.10 0.09 -0.04 1.69 1.88 1qypA22 LYS 48 HD3 0.03 -0.02 0.02 -0.04 1.68 1.68 1qypA22 LYS 48 HE2 0.04 0.02 0.03 -0.04 2.99 3.04 1qypA22 LYS 48 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1qypA22 CYS 49 H 0.13 -0.00 0.12 -0.55 8.50 8.20 1qypA22 CYS 49 HA 0.08 0.21 0.60 -0.75 4.58 4.73 1qypA22 CYS 49 HB2 0.08 0.10 0.04 -0.04 2.97 3.16 1qypA22 CYS 49 HB3 0.07 -0.01 0.08 -0.04 2.97 3.07 1qypA22 GLY 50 H 0.20 -0.16 -0.11 -0.55 8.43 7.81 1qypA22 GLY 50 HA2 0.20 0.12 0.28 -0.51 4.01 4.11 1qypA22 GLY 50 HA3 0.12 0.18 0.58 -0.51 4.01 4.39 1qypA22 HIS 51 H 0.38 0.08 0.20 -0.55 8.41 8.52 1qypA22 HIS 51 HA 0.23 0.25 0.84 -0.75 4.63 5.20 1qypA22 HIS 51 HB2 0.19 0.13 -0.18 -0.04 3.26 3.36 1qypA22 HIS 51 HB3 0.30 -0.20 0.06 -0.04 3.20 3.32 1qypA22 HIS 51 HD2 0.27 -0.15 -0.13 -0.04 6.97 6.92 1qypA22 HIS 51 HE1 0.18 0.04 -0.01 -0.04 7.75 7.91 1qypA22 THR 52 H -0.22 0.24 0.16 -0.55 8.28 7.92 1qypA22 THR 52 HA -0.42 0.59 1.06 -0.75 4.39 4.86 1qypA22 THR 52 HB 0.25 -0.03 -0.35 -0.04 4.32 4.14 1qypA22 THR 52 HG23 0.18 0.01 -0.03 -0.04 1.22 1.33 1qypA22 TRP 53 H -1.13 0.22 0.19 -0.55 7.97 6.71 1qypA22 TRP 53 HA -0.08 0.24 0.89 -0.75 4.62 4.91 1qypA22 TRP 53 HB2 -0.02 -0.09 0.25 -0.04 3.23 3.33 1qypA22 TRP 53 HB3 0.05 0.02 -0.01 -0.04 3.23 3.25 1qypA22 TRP 53 HD1 0.07 0.15 -0.02 -0.04 7.22 7.37 1qypA22 TRP 53 HE1 0.12 0.01 -0.08 -0.04 10.20 10.21 1qypA22 TRP 53 HE3 -0.14 -0.18 -0.30 -0.04 7.59 6.93 1qypA22 TRP 53 HZ2 -0.03 -0.02 -0.23 -0.04 7.44 7.12 1qypA22 TRP 53 HZ3 0.18 -0.08 0.19 -0.04 7.13 7.38 1qypA22 TRP 53 HH2 0.09 -0.12 -0.21 -0.04 7.19 6.92 1qypA22 ARG 54 H 0.19 0.19 0.22 -0.55 8.46 8.52 1qypA22 ARG 54 HA -0.90 0.40 1.09 -0.75 4.34 4.18 1qypA22 ARG 54 HB2 -0.43 -0.14 0.05 -0.04 1.90 1.34 1qypA22 ARG 54 HB3 -0.95 0.10 -0.13 -0.04 1.80 0.78 1qypA22 ARG 54 HG2 0.00 -0.03 0.17 -0.04 1.67 1.77 1qypA22 ARG 54 HG3 -0.07 0.04 -0.03 -0.04 1.67 1.57 1qypA22 ARG 54 HD2 -0.16 0.09 -0.13 -0.04 3.22 2.98 1qypA22 ARG 54 HD3 0.03 -0.14 0.02 -0.04 3.22 3.08 1qypA22 SER 55 H -0.42 0.75 0.38 -0.55 8.46 8.63 1qypA22 SER 55 HA 0.14 0.14 0.71 -0.75 4.49 4.73 1qypA22 SER 55 HB2 -0.10 -0.06 0.14 -0.04 3.95 3.89 1qypA22 SER 55 HB3 0.14 0.04 0.13 -0.04 3.93 4.20 1qypA22 TYR 56 H 0.00 0.04 -0.33 -0.55 8.29 7.45 1qypA22 TYR 56 HA -0.05 0.14 0.44 -0.75 4.56 4.33 1qypA22 TYR 56 HB2 -0.13 -0.10 0.09 -0.04 3.06 2.88 1qypA22 TYR 56 HB3 -0.07 0.02 -0.06 -0.04 2.98 2.83 1qypA22 TYR 56 HD2 -0.03 -0.01 -0.05 -0.04 7.15 7.02 1qypA22 TYR 56 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.79 1qypA22 GLU 57 H 0.04 -0.01 -0.70 -0.55 8.60 7.39 1qypA22 GLU 57 HA -0.07 0.24 0.68 -0.75 4.29 4.38 1qypA22 GLU 57 HB2 0.05 -0.04 -0.14 -0.04 2.09 1.92 1qypA22 GLU 57 HB3 0.04 0.04 0.03 -0.04 1.99 2.05 1qypA22 GLU 57 HG2 -0.01 0.03 0.04 -0.04 2.34 2.35 1qypA22 GLU 57 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30