============================================================================= 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 -6.714 7.681 -27.788 -99.200 -91.000 TYR 27 0.840 -4.535 8.942 -6.971 -99.200 -91.000 TRP 28 1.040 -8.119 3.663 -1.435 -99.200 -91.000 TRP6 28 1.020 -9.180 1.514 -1.475 -99.200 -91.000 TRP 29 1.040 -2.434 -0.138 -5.483 -99.200 -91.000 TRP6 29 1.020 -1.637 2.100 -5.195 -99.200 -91.000 PHE 43 1.000 2.560 -1.819 -2.763 -99.200 -91.000 TYR 44 0.840 -2.405 3.463 1.967 -99.200 -91.000 HIS 51 0.900 6.450 8.652 -1.239 -99.200 -91.000 TRP 53 1.040 2.812 5.312 1.670 -99.200 -91.000 TRP6 53 1.020 2.140 7.187 0.335 -99.200 -91.000 TYR 56 0.840 3.536 -4.631 7.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qypA14 GLY 1 HA2 -0.03 -0.11 0.18 -0.51 4.01 3.54 1qypA14 GLY 1 HA3 -0.02 -0.04 0.20 -0.51 4.01 3.64 1qypA14 SER 2 H -0.07 0.01 0.06 -0.55 8.46 7.92 1qypA14 SER 2 HA -0.13 -0.09 0.38 -0.75 4.49 3.89 1qypA14 SER 2 HB2 -0.02 0.26 0.09 -0.04 3.95 4.24 1qypA14 SER 2 HB3 -0.04 -0.10 0.11 -0.04 3.93 3.86 1qypA14 HIS 3 H -0.08 0.01 0.14 -0.55 8.41 7.93 1qypA14 HIS 3 HA -0.02 0.03 0.40 -0.75 4.63 4.29 1qypA14 HIS 3 HB2 -0.01 -0.03 0.14 -0.04 3.26 3.32 1qypA14 HIS 3 HB3 -0.02 0.03 -0.01 -0.04 3.20 3.15 1qypA14 HIS 3 HD2 -0.01 -0.00 0.03 -0.04 6.97 6.94 1qypA14 HIS 3 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.70 1qypA14 MET 4 H 0.10 0.08 0.15 -0.55 8.47 8.24 1qypA14 MET 4 HA 0.02 0.06 0.49 -0.75 4.52 4.33 1qypA14 MET 4 HB2 0.02 0.10 -0.31 -0.04 2.15 1.92 1qypA14 MET 4 HB3 0.00 -0.07 -0.05 -0.04 2.03 1.87 1qypA14 MET 4 HG2 0.01 -0.06 0.24 -0.04 2.63 2.78 1qypA14 MET 4 HG3 0.01 0.21 -0.06 -0.04 2.56 2.68 1qypA14 MET 4 HE3 -0.01 -0.02 0.02 -0.04 2.10 2.05 1qypA14 GLU 5 H 0.02 0.16 0.22 -0.55 8.60 8.45 1qypA14 GLU 5 HA -0.03 0.22 0.92 -0.75 4.29 4.64 1qypA14 GLU 5 HB2 -0.02 0.01 0.04 -0.04 2.09 2.08 1qypA14 GLU 5 HB3 -0.04 -0.02 -0.05 -0.04 1.99 1.83 1qypA14 GLU 5 HG2 -0.05 -0.03 -0.01 -0.04 2.34 2.21 1qypA14 GLU 5 HG3 -0.04 0.10 0.04 -0.04 2.34 2.41 1qypA14 GLN 6 H -0.06 0.19 0.03 -0.55 8.47 8.09 1qypA14 GLN 6 HA -0.05 0.06 0.56 -0.75 4.36 4.17 1qypA14 GLN 6 HB2 -0.08 0.04 -0.54 -0.04 2.15 1.54 1qypA14 GLN 6 HB3 -0.07 -0.00 0.07 -0.04 2.02 1.97 1qypA14 GLN 6 HG2 -0.06 -0.01 0.03 -0.04 2.40 2.32 1qypA14 GLN 6 HG3 -0.08 0.03 0.07 -0.04 2.39 2.37 1qypA14 GLN 6 HE21 -0.19 0.00 -0.04 -0.04 6.97 6.71 1qypA14 GLN 6 HE22 -0.11 -0.01 -0.03 -0.04 7.69 7.50 1qypA14 ASP 7 H -0.08 0.20 0.09 -0.55 8.40 8.06 1qypA14 ASP 7 HA -0.09 0.13 0.44 -0.75 4.63 4.36 1qypA14 ASP 7 HB2 -0.10 -0.00 -0.54 -0.04 2.71 2.03 1qypA14 ASP 7 HB3 -0.14 -0.03 0.10 -0.04 2.70 2.60 1qypA14 LEU 8 H -0.19 0.22 0.12 -0.55 8.37 7.97 1qypA14 LEU 8 HA -0.31 0.07 0.37 -0.75 4.35 3.73 1qypA14 LEU 8 HB2 -0.17 -0.04 -0.16 -0.04 1.64 1.22 1qypA14 LEU 8 HB3 -0.14 0.12 0.19 -0.04 1.64 1.76 1qypA14 LEU 8 HG -0.25 0.05 -0.20 -0.04 1.64 1.20 1qypA14 LEU 8 HD13 -0.27 -0.00 -0.03 -0.04 0.93 0.59 1qypA14 LEU 8 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.71 1qypA14 LYS 9 H -0.12 0.57 0.46 -0.55 8.42 8.77 1qypA14 LYS 9 HA -0.09 0.00 0.30 -0.75 4.32 3.78 1qypA14 LYS 9 HB2 -0.06 0.09 0.19 -0.04 1.87 2.04 1qypA14 LYS 9 HB3 -0.04 -0.01 -0.09 -0.04 1.79 1.60 1qypA14 LYS 9 HG2 -0.00 0.00 0.08 -0.04 1.46 1.50 1qypA14 LYS 9 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.45 1qypA14 LYS 9 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 1qypA14 LYS 9 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1qypA14 LYS 9 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1qypA14 LYS 9 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1qypA14 THR 10 H -0.12 -0.09 -1.11 -0.55 8.28 6.42 1qypA14 THR 10 HA -0.01 0.13 0.78 -0.75 4.39 4.54 1qypA14 THR 10 HB -0.04 0.01 -0.04 -0.04 4.32 4.20 1qypA14 THR 10 HG23 -0.04 -0.02 -0.22 -0.04 1.22 0.89 1qypA14 LEU 11 H 0.04 0.17 0.08 -0.55 8.37 8.11 1qypA14 LEU 11 HA -0.10 0.03 0.42 -0.75 4.35 3.94 1qypA14 LEU 11 HB2 -0.25 0.21 -0.78 -0.04 1.64 0.78 1qypA14 LEU 11 HB3 0.05 -0.07 -0.17 -0.04 1.64 1.41 1qypA14 LEU 11 HG -0.23 -0.02 0.22 -0.04 1.64 1.56 1qypA14 LEU 11 HD13 -0.46 -0.02 0.02 -0.04 0.93 0.43 1qypA14 LEU 11 HD23 -0.24 0.00 -0.02 -0.04 0.89 0.59 1qypA14 PRO 12 HA 0.11 0.01 0.48 -0.51 4.44 4.53 1qypA14 PRO 12 HB2 0.00 0.06 0.09 -0.04 2.28 2.39 1qypA14 PRO 12 HB3 0.15 0.02 0.13 -0.04 2.02 2.28 1qypA14 PRO 12 HG2 -0.49 0.07 0.16 -0.04 2.03 1.74 1qypA14 PRO 12 HG3 -0.08 0.02 0.12 -0.04 2.03 2.05 1qypA14 PRO 12 HD2 -0.26 0.14 0.24 -0.04 3.68 3.76 1qypA14 PRO 12 HD3 -0.11 0.10 0.18 -0.04 3.65 3.78 1qypA14 THR 13 H 0.17 0.10 0.27 -0.55 8.28 8.27 1qypA14 THR 13 HA 0.30 0.06 0.91 -0.75 4.39 4.91 1qypA14 THR 13 HB -0.07 0.01 -0.06 -0.04 4.32 4.15 1qypA14 THR 13 HG23 -0.51 0.04 -0.18 -0.04 1.22 0.53 1qypA14 THR 14 H 0.33 0.75 0.34 -0.55 8.28 9.15 1qypA14 THR 14 HA 0.04 0.16 0.89 -0.75 4.39 4.72 1qypA14 THR 14 HB -0.45 0.02 -0.15 -0.04 4.32 3.69 1qypA14 THR 14 HG23 -0.04 0.01 -0.23 -0.04 1.22 0.92 1qypA14 LYS 15 H -0.06 0.13 0.13 -0.55 8.42 8.07 1qypA14 LYS 15 HA -0.01 0.10 0.69 -0.75 4.32 4.34 1qypA14 LYS 15 HB2 -0.05 -0.04 0.24 -0.04 1.87 1.99 1qypA14 LYS 15 HB3 -0.03 0.06 0.10 -0.04 1.79 1.89 1qypA14 LYS 15 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.40 1qypA14 LYS 15 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.46 1qypA14 LYS 15 HD2 -0.00 0.15 0.07 -0.04 1.69 1.87 1qypA14 LYS 15 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 1qypA14 LYS 15 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1qypA14 LYS 15 HE3 -0.00 0.02 0.00 -0.04 2.99 2.96 1qypA14 ILE 16 H -0.00 0.25 0.30 -0.55 8.25 8.25 1qypA14 ILE 16 HA -0.05 0.11 0.59 -0.75 4.18 4.08 1qypA14 ILE 16 HB -0.22 -0.00 -0.52 -0.04 1.89 1.11 1qypA14 ILE 16 HG12 0.09 0.05 0.03 -0.04 1.49 1.62 1qypA14 ILE 16 HG13 -0.07 0.02 0.08 -0.04 1.21 1.21 1qypA14 ILE 16 HG23 0.15 0.00 -0.42 -0.04 0.93 0.62 1qypA14 ILE 16 HD13 -0.48 -0.01 -0.11 -0.04 0.88 0.25 1qypA14 THR 17 H -0.01 0.11 0.06 -0.55 8.28 7.89 1qypA14 THR 17 HA 0.00 0.45 0.94 -0.75 4.39 5.02 1qypA14 THR 17 HB -0.08 -0.05 -0.12 -0.04 4.32 4.04 1qypA14 THR 17 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.12 1qypA14 CYS 18 H -0.04 0.47 0.03 -0.55 8.50 8.41 1qypA14 CYS 18 HA -0.47 0.28 0.90 -0.75 4.58 4.53 1qypA14 CYS 18 HB2 0.11 0.14 -0.02 -0.04 2.97 3.16 1qypA14 CYS 18 HB3 0.02 -0.19 0.29 -0.04 2.97 3.06 1qypA14 PRO 19 HA -0.11 0.13 0.33 -0.51 4.44 4.29 1qypA14 PRO 19 HB2 -0.10 0.05 -0.01 -0.04 2.28 2.19 1qypA14 PRO 19 HB3 -0.13 0.06 0.09 -0.04 2.02 2.01 1qypA14 PRO 19 HG2 -0.26 0.04 0.04 -0.04 2.03 1.80 1qypA14 PRO 19 HG3 -0.35 0.09 0.04 -0.04 2.03 1.76 1qypA14 PRO 19 HD2 -0.59 0.04 0.20 -0.04 3.68 3.28 1qypA14 PRO 19 HD3 -0.65 0.34 0.09 -0.04 3.65 3.39 1qypA14 LYS 20 H -0.07 -0.14 -0.71 -0.55 8.42 6.95 1qypA14 LYS 20 HA -0.14 0.24 0.69 -0.75 4.32 4.35 1qypA14 LYS 20 HB2 -0.26 -0.12 0.10 -0.04 1.87 1.56 1qypA14 LYS 20 HB3 -0.13 0.02 0.04 -0.04 1.79 1.67 1qypA14 LYS 20 HG2 -0.31 0.10 -0.02 -0.04 1.46 1.18 1qypA14 LYS 20 HG3 -1.21 -0.02 -0.03 -0.04 1.46 0.15 1qypA14 LYS 20 HD2 -0.21 -0.02 -0.05 -0.04 1.69 1.38 1qypA14 LYS 20 HD3 -0.13 0.03 -0.05 -0.04 1.68 1.49 1qypA14 LYS 20 HE2 -0.13 0.02 -0.01 -0.04 2.99 2.83 1qypA14 LYS 20 HE3 -0.17 -0.00 -0.02 -0.04 2.99 2.76 1qypA14 CYS 21 H -0.01 -0.07 0.11 -0.55 8.50 7.98 1qypA14 CYS 21 HA -0.01 0.29 0.77 -0.75 4.58 4.87 1qypA14 CYS 21 HB2 0.02 0.11 0.10 -0.04 2.97 3.16 1qypA14 CYS 21 HB3 0.02 0.00 0.05 -0.04 2.97 3.00 1qypA14 GLY 22 H -0.02 0.12 0.01 -0.55 8.43 7.99 1qypA14 GLY 22 HA2 -0.03 0.12 0.34 -0.51 4.01 3.93 1qypA14 GLY 22 HA3 -0.01 0.16 0.63 -0.51 4.01 4.28 1qypA14 ASN 23 H 0.03 -0.16 -0.04 -0.55 8.53 7.81 1qypA14 ASN 23 HA 0.04 0.10 0.34 -0.75 4.76 4.48 1qypA14 ASN 23 HB2 0.09 -0.09 0.10 -0.04 2.88 2.94 1qypA14 ASN 23 HB3 0.11 -0.02 0.09 -0.04 2.79 2.93 1qypA14 ASN 23 HD21 0.04 0.03 0.16 -0.04 7.03 7.23 1qypA14 ASN 23 HD22 0.04 0.15 0.02 -0.04 7.74 7.90 1qypA14 ASP 24 H 0.03 0.11 0.21 -0.55 8.40 8.20 1qypA14 ASP 24 HA 0.01 0.16 0.80 -0.75 4.63 4.85 1qypA14 ASP 24 HB2 0.01 -0.04 0.16 -0.04 2.71 2.80 1qypA14 ASP 24 HB3 0.01 -0.01 0.09 -0.04 2.70 2.74 1qypA14 THR 25 H 0.05 -0.07 -0.09 -0.55 8.28 7.62 1qypA14 THR 25 HA 0.03 0.01 0.93 -0.75 4.39 4.60 1qypA14 THR 25 HB -0.01 -0.08 -0.03 -0.04 4.32 4.17 1qypA14 THR 25 HG23 -0.03 0.09 -0.03 -0.04 1.22 1.21 1qypA14 ALA 26 H 0.03 0.59 0.27 -0.55 8.40 8.74 1qypA14 ALA 26 HA 0.06 0.01 0.58 -0.75 4.34 4.24 1qypA14 ALA 26 HB3 0.28 -0.02 -0.68 -0.04 1.41 0.95 1qypA14 TYR 27 H 0.31 1.02 0.29 -0.55 8.29 9.37 1qypA14 TYR 27 HA 0.23 0.10 0.58 -0.75 4.56 4.71 1qypA14 TYR 27 HB2 0.31 -0.11 0.11 -0.04 3.06 3.33 1qypA14 TYR 27 HB3 0.08 0.07 -0.01 -0.04 2.98 3.09 1qypA14 TYR 27 HD2 0.06 0.11 -0.14 -0.04 7.15 7.14 1qypA14 TYR 27 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 1qypA14 TRP 28 H 0.06 0.49 0.28 -0.55 7.97 8.25 1qypA14 TRP 28 HA 0.08 0.37 0.98 -0.75 4.62 5.29 1qypA14 TRP 28 HB2 0.33 -0.04 -0.08 -0.04 3.23 3.40 1qypA14 TRP 28 HB3 0.32 -0.01 -0.31 -0.04 3.23 3.19 1qypA14 TRP 28 HD1 0.12 -0.19 -0.21 -0.04 7.22 6.90 1qypA14 TRP 28 HE1 0.09 -0.00 -0.45 -0.04 10.20 9.80 1qypA14 TRP 28 HE3 0.09 -0.00 -0.48 -0.04 7.59 7.16 1qypA14 TRP 28 HZ2 0.07 -0.02 -0.03 -0.04 7.44 7.43 1qypA14 TRP 28 HZ3 0.08 -0.05 -0.07 -0.04 7.13 7.04 1qypA14 TRP 28 HH2 0.07 -0.01 -0.01 -0.04 7.19 7.19 1qypA14 TRP 29 H -0.42 0.45 0.28 -0.55 7.97 7.73 1qypA14 TRP 29 HA -0.05 0.10 0.59 -0.75 4.62 4.50 1qypA14 TRP 29 HB2 -0.15 0.01 0.15 -0.04 3.23 3.19 1qypA14 TRP 29 HB3 -0.27 0.12 -0.20 -0.04 3.23 2.83 1qypA14 TRP 29 HD1 -0.14 0.21 -0.22 -0.04 7.22 7.02 1qypA14 TRP 29 HE1 -0.36 -0.01 -0.13 -0.04 10.20 9.66 1qypA14 TRP 29 HE3 -0.05 -0.17 -0.50 -0.04 7.59 6.82 1qypA14 TRP 29 HZ2 -0.05 0.01 -0.15 -0.04 7.44 7.20 1qypA14 TRP 29 HZ3 0.06 -0.19 -0.29 -0.04 7.13 6.68 1qypA14 TRP 29 HH2 -0.06 -0.02 -0.36 -0.04 7.19 6.72 1qypA14 GLU 30 H 0.21 0.16 0.20 -0.55 8.60 8.63 1qypA14 GLU 30 HA -0.06 0.22 1.16 -0.75 4.29 4.85 1qypA14 GLU 30 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 1qypA14 GLU 30 HB3 0.10 -0.06 -0.01 -0.04 1.99 1.97 1qypA14 GLU 30 HG2 0.12 -0.02 0.18 -0.04 2.34 2.58 1qypA14 GLU 30 HG3 0.08 0.05 -0.09 -0.04 2.34 2.34 1qypA14 MET 31 H 0.04 0.62 0.45 -0.55 8.47 9.03 1qypA14 MET 31 HA 0.00 0.19 0.91 -0.75 4.52 4.87 1qypA14 MET 31 HB2 0.07 -0.04 0.03 -0.04 2.15 2.17 1qypA14 MET 31 HB3 -0.09 0.06 0.03 -0.04 2.03 1.99 1qypA14 MET 31 HG2 -0.19 0.04 0.05 -0.04 2.63 2.49 1qypA14 MET 31 HG3 -0.42 -0.03 -0.21 -0.04 2.56 1.86 1qypA14 MET 31 HE3 -0.30 0.00 -0.04 -0.04 2.10 1.72 1qypA14 GLN 32 H -0.03 0.18 0.18 -0.55 8.47 8.26 1qypA14 GLN 32 HA 0.01 0.21 0.82 -0.75 4.36 4.65 1qypA14 GLN 32 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.05 1qypA14 GLN 32 HB3 0.01 0.11 -0.15 -0.04 2.02 1.94 1qypA14 GLN 32 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.33 1qypA14 GLN 32 HG3 -0.01 0.03 -0.07 -0.04 2.39 2.30 1qypA14 GLN 32 HE21 -0.05 0.01 0.08 -0.04 6.97 6.97 1qypA14 GLN 32 HE22 -0.03 0.05 0.07 -0.04 7.69 7.74 1qypA14 THR 33 H 0.01 0.11 0.05 -0.55 8.28 7.90 1qypA14 THR 33 HA 0.01 0.20 0.80 -0.75 4.39 4.64 1qypA14 THR 33 HB 0.01 0.02 0.00 -0.04 4.32 4.32 1qypA14 THR 33 HG23 0.03 0.02 -0.30 -0.04 1.22 0.93 1qypA14 ARG 34 H 0.01 0.06 0.10 -0.55 8.46 8.08 1qypA14 ARG 34 HA 0.01 0.26 0.78 -0.75 4.34 4.63 1qypA14 ARG 34 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 1qypA14 ARG 34 HB3 0.01 -0.09 0.17 -0.04 1.80 1.85 1qypA14 ARG 34 HG2 0.01 0.00 -0.31 -0.04 1.67 1.33 1qypA14 ARG 34 HG3 0.01 0.03 -0.03 -0.04 1.67 1.64 1qypA14 ARG 34 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1qypA14 ARG 34 HD3 0.01 0.02 0.03 -0.04 3.22 3.23 1qypA14 ALA 35 H 0.01 0.17 0.08 -0.55 8.40 8.12 1qypA14 ALA 35 HA 0.01 0.11 0.49 -0.75 4.34 4.19 1qypA14 ALA 35 HB3 0.01 0.03 0.20 -0.04 1.41 1.60 1qypA14 GLY 36 H 0.01 0.62 -0.12 -0.55 8.43 8.40 1qypA14 GLY 36 HA2 0.01 0.21 0.76 -0.51 4.01 4.48 1qypA14 GLY 36 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1qypA14 ASP 37 H 0.01 0.06 -0.24 -0.55 8.40 7.67 1qypA14 ASP 37 HA 0.01 0.00 0.33 -0.75 4.63 4.22 1qypA14 ASP 37 HB2 0.01 -0.05 -0.49 -0.04 2.71 2.15 1qypA14 ASP 37 HB3 0.01 0.14 0.33 -0.04 2.70 3.15 1qypA14 GLU 38 H 0.01 0.52 -0.77 -0.55 8.60 7.82 1qypA14 GLU 38 HA 0.02 -0.03 0.27 -0.75 4.29 3.79 1qypA14 GLU 38 HB2 0.02 0.11 0.23 -0.04 2.09 2.40 1qypA14 GLU 38 HB3 0.02 -0.06 -0.43 -0.04 1.99 1.48 1qypA14 GLU 38 HG2 0.04 -0.01 -0.18 -0.04 2.34 2.14 1qypA14 GLU 38 HG3 0.04 -0.05 -0.22 -0.04 2.34 2.07 1qypA14 PRO 39 HA 0.03 -0.02 0.39 -0.51 4.44 4.33 1qypA14 PRO 39 HB2 0.02 0.03 0.01 -0.04 2.28 2.31 1qypA14 PRO 39 HB3 0.03 0.00 0.09 -0.04 2.02 2.11 1qypA14 PRO 39 HG2 0.02 0.09 0.14 -0.04 2.03 2.24 1qypA14 PRO 39 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 1qypA14 PRO 39 HD2 0.02 0.17 0.25 -0.04 3.68 4.08 1qypA14 PRO 39 HD3 0.03 0.12 0.07 -0.04 3.65 3.83 1qypA14 SER 40 H 0.01 0.04 0.13 -0.55 8.46 8.09 1qypA14 SER 40 HA 0.01 0.04 0.50 -0.75 4.49 4.28 1qypA14 SER 40 HB2 0.02 0.42 -0.17 -0.04 3.95 4.17 1qypA14 SER 40 HB3 0.01 -0.07 -0.07 -0.04 3.93 3.76 1qypA14 THR 41 H 0.01 0.39 0.28 -0.55 8.28 8.41 1qypA14 THR 41 HA -0.15 0.06 0.65 -0.75 4.39 4.20 1qypA14 THR 41 HB 0.09 -0.00 -0.08 -0.04 4.32 4.28 1qypA14 THR 41 HG23 -0.47 -0.00 -0.10 -0.04 1.22 0.61 1qypA14 ILE 42 H -0.31 0.07 0.12 -0.55 8.25 7.58 1qypA14 ILE 42 HA -0.28 0.37 1.18 -0.75 4.18 4.70 1qypA14 ILE 42 HB -0.38 -0.14 0.13 -0.04 1.89 1.45 1qypA14 ILE 42 HG12 -0.07 -0.15 -0.36 -0.04 1.49 0.87 1qypA14 ILE 42 HG13 -0.04 0.02 -0.13 -0.04 1.21 1.02 1qypA14 ILE 42 HG23 -0.68 0.03 -0.23 -0.04 0.93 0.01 1qypA14 ILE 42 HD13 0.13 0.05 -0.44 -0.04 0.88 0.58 1qypA14 PHE 43 H -0.87 0.45 0.26 -0.55 8.34 7.63 1qypA14 PHE 43 HA -0.92 0.25 0.90 -0.75 4.62 4.10 1qypA14 PHE 43 HB2 -1.90 -0.03 0.07 -0.04 3.15 1.25 1qypA14 PHE 43 HB3 -0.67 0.04 -0.05 -0.04 3.06 2.33 1qypA14 PHE 43 HD2 -0.29 -0.02 -0.19 -0.04 7.28 6.74 1qypA14 PHE 43 HE2 -0.10 -0.03 -0.14 -0.04 7.38 7.07 1qypA14 PHE 43 HZ -0.08 0.00 -0.10 -0.04 7.32 7.10 1qypA14 TYR 44 H -1.28 0.26 0.05 -0.55 8.29 6.77 1qypA14 TYR 44 HA -0.50 0.49 0.97 -0.75 4.56 4.76 1qypA14 TYR 44 HB2 -2.40 -0.10 0.05 -0.04 3.06 0.57 1qypA14 TYR 44 HB3 -0.69 -0.01 -0.15 -0.04 2.98 2.09 1qypA14 TYR 44 HD2 0.05 0.13 -0.12 -0.04 7.15 7.17 1qypA14 TYR 44 HE2 0.03 -0.02 -0.13 -0.04 6.85 6.69 1qypA14 LYS 45 H 0.44 0.64 0.14 -0.55 8.42 9.09 1qypA14 LYS 45 HA 0.12 0.44 1.01 -0.75 4.32 5.14 1qypA14 LYS 45 HB2 0.68 -0.00 0.05 -0.04 1.87 2.56 1qypA14 LYS 45 HB3 0.51 -0.00 0.03 -0.04 1.79 2.29 1qypA14 LYS 45 HG2 0.24 0.05 -0.21 -0.04 1.46 1.51 1qypA14 LYS 45 HG3 0.48 -0.03 -0.19 -0.04 1.46 1.67 1qypA14 LYS 45 HD2 -0.34 -0.01 -0.11 -0.04 1.69 1.18 1qypA14 LYS 45 HD3 -0.13 -0.00 -0.09 -0.04 1.68 1.41 1qypA14 LYS 45 HE2 0.02 0.03 -0.09 -0.04 2.99 2.91 1qypA14 LYS 45 HE3 0.08 0.00 -0.10 -0.04 2.99 2.93 1qypA14 CYS 46 H 0.55 0.69 0.30 -0.55 8.50 9.49 1qypA14 CYS 46 HA 0.38 0.28 0.57 -0.75 4.58 5.06 1qypA14 CYS 46 HB2 0.55 0.10 0.14 -0.04 2.97 3.71 1qypA14 CYS 46 HB3 0.56 -0.15 0.35 -0.04 2.97 3.69 1qypA14 THR 47 H 0.09 0.54 0.12 -0.55 8.28 8.48 1qypA14 THR 47 HA 0.24 0.20 0.58 -0.75 4.39 4.65 1qypA14 THR 47 HB -0.10 0.06 0.12 -0.04 4.32 4.36 1qypA14 THR 47 HG23 -0.54 0.03 -0.23 -0.04 1.22 0.44 1qypA14 LYS 48 H 0.19 0.08 -0.54 -0.55 8.42 7.59 1qypA14 LYS 48 HA 0.09 0.24 0.67 -0.75 4.32 4.56 1qypA14 LYS 48 HB2 0.08 0.08 -0.27 -0.04 1.87 1.71 1qypA14 LYS 48 HB3 0.10 -0.28 0.09 -0.04 1.79 1.66 1qypA14 LYS 48 HG2 0.06 -0.04 -0.08 -0.04 1.46 1.36 1qypA14 LYS 48 HG3 0.06 0.08 -0.02 -0.04 1.46 1.54 1qypA14 LYS 48 HD2 0.04 0.08 0.03 -0.04 1.69 1.80 1qypA14 LYS 48 HD3 0.04 -0.10 -0.03 -0.04 1.68 1.56 1qypA14 LYS 48 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1qypA14 LYS 48 HE3 0.03 0.03 -0.00 -0.04 2.99 3.00 1qypA14 CYS 49 H 0.14 -0.01 0.13 -0.55 8.50 8.21 1qypA14 CYS 49 HA 0.08 0.26 0.70 -0.75 4.58 4.87 1qypA14 CYS 49 HB2 0.06 0.11 0.08 -0.04 2.97 3.18 1qypA14 CYS 49 HB3 0.07 -0.00 0.06 -0.04 2.97 3.06 1qypA14 GLY 50 H 0.21 -0.14 -0.07 -0.55 8.43 7.88 1qypA14 GLY 50 HA2 0.23 0.15 0.25 -0.51 4.01 4.13 1qypA14 GLY 50 HA3 0.16 0.18 0.59 -0.51 4.01 4.43 1qypA14 HIS 51 H 0.42 -0.14 0.11 -0.55 8.41 8.25 1qypA14 HIS 51 HA 0.27 0.19 0.59 -0.75 4.63 4.92 1qypA14 HIS 51 HB2 0.20 -0.06 0.08 -0.04 3.26 3.44 1qypA14 HIS 51 HB3 0.51 -0.09 0.18 -0.04 3.20 3.76 1qypA14 HIS 51 HD2 -0.35 -0.19 0.02 -0.04 6.97 6.41 1qypA14 HIS 51 HE1 0.17 0.08 -0.04 -0.04 7.75 7.91 1qypA14 THR 52 H 0.50 0.20 0.16 -0.55 8.28 8.59 1qypA14 THR 52 HA -0.14 0.48 1.00 -0.75 4.39 4.98 1qypA14 THR 52 HB 0.25 -0.01 0.13 -0.04 4.32 4.64 1qypA14 THR 52 HG23 0.37 0.00 -0.22 -0.04 1.22 1.34 1qypA14 TRP 53 H -0.91 0.33 0.19 -0.55 7.97 7.03 1qypA14 TRP 53 HA -0.12 0.22 0.91 -0.75 4.62 4.88 1qypA14 TRP 53 HB2 -0.13 -0.05 0.26 -0.04 3.23 3.26 1qypA14 TRP 53 HB3 -0.25 -0.02 -0.01 -0.04 3.23 2.91 1qypA14 TRP 53 HD1 -0.04 0.28 0.06 -0.04 7.22 7.48 1qypA14 TRP 53 HE1 0.23 0.00 -0.06 -0.04 10.20 10.33 1qypA14 TRP 53 HE3 -0.83 -0.21 -0.35 -0.04 7.59 6.15 1qypA14 TRP 53 HZ2 -0.01 0.01 -0.17 -0.04 7.44 7.22 1qypA14 TRP 53 HZ3 0.03 -0.16 -0.03 -0.04 7.13 6.93 1qypA14 TRP 53 HH2 0.08 -0.09 -0.22 -0.04 7.19 6.92 1qypA14 ARG 54 H 0.07 0.19 0.23 -0.55 8.46 8.40 1qypA14 ARG 54 HA -1.04 0.23 0.96 -0.75 4.34 3.74 1qypA14 ARG 54 HB2 -0.37 -0.01 0.06 -0.04 1.90 1.54 1qypA14 ARG 54 HB3 -0.66 0.01 0.03 -0.04 1.80 1.14 1qypA14 ARG 54 HG2 -1.47 -0.02 -0.13 -0.04 1.67 0.01 1qypA14 ARG 54 HG3 -2.36 0.17 -0.30 -0.04 1.67 -0.87 1qypA14 ARG 54 HD2 -0.14 0.04 -0.14 -0.04 3.22 2.94 1qypA14 ARG 54 HD3 -0.25 -0.12 -0.24 -0.04 3.22 2.57 1qypA14 SER 55 H -0.56 0.12 0.18 -0.55 8.46 7.65 1qypA14 SER 55 HA 0.07 0.21 0.86 -0.75 4.49 4.87 1qypA14 SER 55 HB2 -0.21 -0.18 0.22 -0.04 3.95 3.73 1qypA14 SER 55 HB3 0.10 0.05 0.15 -0.04 3.93 4.18 1qypA14 TYR 56 H 0.04 0.17 0.06 -0.55 8.29 8.01 1qypA14 TYR 56 HA -0.05 0.02 0.49 -0.75 4.56 4.26 1qypA14 TYR 56 HB2 -0.02 0.01 -0.64 -0.04 3.06 2.37 1qypA14 TYR 56 HB3 -0.01 -0.00 0.02 -0.04 2.98 2.94 1qypA14 TYR 56 HD2 -0.02 -0.06 0.02 -0.04 7.15 7.05 1qypA14 TYR 56 HE2 -0.01 -0.01 0.02 -0.04 6.85 6.80 1qypA14 GLU 57 H 0.13 0.21 0.07 -0.55 8.60 8.46 1qypA14 GLU 57 HA 0.06 0.21 0.60 -0.75 4.29 4.40 1qypA14 GLU 57 HB2 0.02 -0.07 -0.01 -0.04 2.09 2.00 1qypA14 GLU 57 HB3 0.04 0.06 0.06 -0.04 1.99 2.11 1qypA14 GLU 57 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 1qypA14 GLU 57 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25