============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 7 0.900 4.389 2.171 11.888 -99.200 -91.000 PHE 9 1.000 1.219 6.807 2.481 -99.200 -91.000 PHE 19 1.000 -0.572 2.635 3.866 -99.200 -91.000 TRP 36 1.040 8.785 6.143 -3.174 -99.200 -91.000 TRP6 36 1.020 7.541 6.991 -1.354 -99.200 -91.000 TYR 37 0.840 5.242 -0.956 -1.734 -99.200 -91.000 TYR 52 0.840 5.729 5.415 7.034 -99.200 -91.000 HIS 58 0.900 -1.392 -16.572 6.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a37A8 MET 1 HA -0.02 -0.04 0.13 -0.75 4.52 3.83 2a37A8 MET 1 HB2 -0.01 -0.00 0.04 -0.04 2.15 2.14 2a37A8 MET 1 HB3 -0.01 -0.02 0.01 -0.04 2.03 1.97 2a37A8 MET 1 HG2 -0.01 -0.01 -0.00 -0.04 2.63 2.57 2a37A8 MET 1 HG3 -0.01 -0.05 0.07 -0.04 2.56 2.53 2a37A8 MET 1 HE3 0.00 -0.01 0.05 -0.04 2.10 2.10 2a37A8 GLU 2 H -0.03 0.27 0.12 -0.55 8.60 8.41 2a37A8 GLU 2 HA -0.05 0.26 1.12 -0.75 4.29 4.88 2a37A8 GLU 2 HB2 -0.02 -0.07 0.21 -0.04 2.09 2.18 2a37A8 GLU 2 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.96 2a37A8 GLU 2 HG2 -0.02 0.04 0.04 -0.04 2.34 2.35 2a37A8 GLU 2 HG3 -0.02 0.06 -0.15 -0.04 2.34 2.20 2a37A8 ALA 3 H -0.09 0.55 0.36 -0.55 8.40 8.68 2a37A8 ALA 3 HA -0.10 0.23 0.85 -0.75 4.34 4.58 2a37A8 ALA 3 HB3 -0.20 -0.02 -0.25 -0.04 1.41 0.90 2a37A8 ILE 4 H -0.13 0.43 0.28 -0.55 8.25 8.27 2a37A8 ILE 4 HA -0.16 0.26 0.95 -0.75 4.18 4.48 2a37A8 ILE 4 HB -0.09 0.01 -0.01 -0.04 1.89 1.76 2a37A8 ILE 4 HG12 -0.06 0.01 -0.08 -0.04 1.49 1.32 2a37A8 ILE 4 HG13 -0.08 0.10 0.10 -0.04 1.21 1.29 2a37A8 ILE 4 HG23 -0.06 0.04 -0.12 -0.04 0.93 0.74 2a37A8 ILE 4 HD13 -0.08 -0.02 -0.21 -0.04 0.88 0.52 2a37A8 ALA 5 H -0.21 0.29 0.15 -0.55 8.40 8.09 2a37A8 ALA 5 HA -0.29 0.11 0.55 -0.75 4.34 3.96 2a37A8 ALA 5 HB3 -0.16 0.09 -0.19 -0.04 1.41 1.12 2a37A8 LYS 6 H -0.05 0.51 0.35 -0.55 8.42 8.68 2a37A8 LYS 6 HA -0.21 0.10 0.67 -0.75 4.32 4.13 2a37A8 LYS 6 HB2 -0.20 0.08 -0.05 -0.04 1.87 1.67 2a37A8 LYS 6 HB3 -0.75 -0.00 -0.05 -0.04 1.79 0.95 2a37A8 LYS 6 HG2 -0.15 -0.01 -0.06 -0.04 1.46 1.20 2a37A8 LYS 6 HG3 -0.16 0.03 -0.06 -0.04 1.46 1.24 2a37A8 LYS 6 HD2 -0.45 -0.01 0.04 -0.04 1.69 1.24 2a37A8 LYS 6 HD3 -0.20 -0.02 0.09 -0.04 1.68 1.51 2a37A8 LYS 6 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 2a37A8 LYS 6 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.88 2a37A8 HIS 7 H 0.12 0.17 0.03 -0.55 8.41 8.18 2a37A8 HIS 7 HA 0.09 0.13 0.54 -0.75 4.63 4.64 2a37A8 HIS 7 HB2 0.09 0.02 -0.07 -0.04 3.26 3.25 2a37A8 HIS 7 HB3 0.08 -0.06 0.13 -0.04 3.20 3.31 2a37A8 HIS 7 HD2 -0.46 0.01 -0.10 -0.04 6.97 6.38 2a37A8 HIS 7 HE1 -0.04 -0.03 0.01 -0.04 7.75 7.64 2a37A8 ASP 8 H 0.27 0.18 0.11 -0.55 8.40 8.42 2a37A8 ASP 8 HA 0.23 0.23 0.97 -0.75 4.63 5.31 2a37A8 ASP 8 HB2 0.08 0.06 0.11 -0.04 2.71 2.92 2a37A8 ASP 8 HB3 0.12 -0.04 0.16 -0.04 2.70 2.89 2a37A8 PHE 9 H 0.30 0.39 0.11 -0.55 8.34 8.58 2a37A8 PHE 9 HA -0.00 0.06 0.58 -0.75 4.62 4.51 2a37A8 PHE 9 HB2 -0.02 -0.00 -0.02 -0.04 3.15 3.07 2a37A8 PHE 9 HB3 -1.35 -0.00 0.06 -0.04 3.06 1.73 2a37A8 PHE 9 HD2 -1.27 -0.01 -0.18 -0.04 7.28 5.78 2a37A8 PHE 9 HE2 -0.08 0.01 -0.30 -0.04 7.38 6.97 2a37A8 PHE 9 HZ -0.02 -0.03 -0.17 -0.04 7.32 7.06 2a37A8 SER 10 H -0.02 0.21 0.21 -0.55 8.46 8.32 2a37A8 SER 10 HA -0.71 0.11 0.98 -0.75 4.49 4.12 2a37A8 SER 10 HB2 -0.14 0.01 -0.03 -0.04 3.95 3.75 2a37A8 SER 10 HB3 -0.10 0.01 0.10 -0.04 3.93 3.89 2a37A8 ALA 11 H -0.63 0.23 0.20 -0.55 8.40 7.66 2a37A8 ALA 11 HA 0.30 -0.12 0.37 -0.75 4.34 4.13 2a37A8 ALA 11 HB3 -0.09 0.14 0.17 -0.04 1.41 1.59 2a37A8 THR 12 H 0.16 0.08 0.20 -0.55 8.28 8.17 2a37A8 THR 12 HA 0.01 0.26 0.90 -0.75 4.39 4.81 2a37A8 THR 12 HB 0.11 -0.05 0.11 -0.04 4.32 4.44 2a37A8 THR 12 HG23 0.02 -0.01 0.09 -0.04 1.22 1.28 2a37A8 ALA 13 H -0.02 0.17 0.03 -0.55 8.40 8.03 2a37A8 ALA 13 HA -0.07 0.19 0.61 -0.75 4.34 4.32 2a37A8 ALA 13 HB3 -0.17 -0.01 -0.03 -0.04 1.41 1.16 2a37A8 ASP 14 H -0.06 0.18 0.13 -0.55 8.40 8.11 2a37A8 ASP 14 HA -0.03 0.18 0.46 -0.75 4.63 4.49 2a37A8 ASP 14 HB2 -0.03 0.05 0.02 -0.04 2.71 2.71 2a37A8 ASP 14 HB3 -0.03 0.04 0.10 -0.04 2.70 2.77 2a37A8 ASP 15 H -0.07 0.02 -0.20 -0.55 8.40 7.61 2a37A8 ASP 15 HA -0.02 0.23 0.66 -0.75 4.63 4.76 2a37A8 ASP 15 HB2 -0.08 -0.04 0.05 -0.04 2.71 2.60 2a37A8 ASP 15 HB3 -0.05 -0.03 0.14 -0.04 2.70 2.72 2a37A8 GLU 16 H -0.01 0.34 -0.62 -0.55 8.60 7.77 2a37A8 GLU 16 HA 0.13 -0.03 0.92 -0.75 4.29 4.55 2a37A8 GLU 16 HB2 0.07 -0.09 0.08 -0.04 2.09 2.11 2a37A8 GLU 16 HB3 0.46 0.17 -0.11 -0.04 1.99 2.47 2a37A8 GLU 16 HG2 0.19 0.01 -0.49 -0.04 2.34 2.00 2a37A8 GLU 16 HG3 0.01 -0.05 -0.32 -0.04 2.34 1.94 2a37A8 LEU 17 H 0.20 0.26 -0.13 -0.55 8.37 8.15 2a37A8 LEU 17 HA -0.01 0.11 0.36 -0.75 4.35 4.06 2a37A8 LEU 17 HB2 0.11 -0.04 -0.03 -0.04 1.64 1.63 2a37A8 LEU 17 HB3 0.17 0.04 0.02 -0.04 1.64 1.82 2a37A8 LEU 17 HG 0.00 0.03 0.09 -0.04 1.64 1.72 2a37A8 LEU 17 HD13 0.04 0.02 -0.16 -0.04 0.93 0.79 2a37A8 LEU 17 HD23 0.10 0.04 0.04 -0.04 0.89 1.03 2a37A8 SER 18 H -0.03 0.27 0.16 -0.55 8.46 8.32 2a37A8 SER 18 HA -1.05 0.21 0.60 -0.75 4.49 3.50 2a37A8 SER 18 HB2 -0.26 0.02 0.04 -0.04 3.95 3.71 2a37A8 SER 18 HB3 -0.44 -0.04 0.15 -0.04 3.93 3.56 2a37A8 PHE 19 H -0.48 0.67 0.31 -0.55 8.34 8.29 2a37A8 PHE 19 HA 0.03 0.08 0.48 -0.75 4.62 4.46 2a37A8 PHE 19 HB2 0.09 -0.04 0.09 -0.04 3.15 3.25 2a37A8 PHE 19 HB3 0.10 0.15 -0.10 -0.04 3.06 3.17 2a37A8 PHE 19 HD2 0.22 0.07 -0.42 -0.04 7.28 7.11 2a37A8 PHE 19 HE2 0.29 0.02 -0.15 -0.04 7.38 7.51 2a37A8 PHE 19 HZ 0.15 0.04 -0.25 -0.04 7.32 7.22 2a37A8 ARG 20 H 0.26 0.16 0.17 -0.55 8.46 8.50 2a37A8 ARG 20 HA 0.26 0.17 0.93 -0.75 4.34 4.94 2a37A8 ARG 20 HB2 0.10 0.02 0.05 -0.04 1.90 2.03 2a37A8 ARG 20 HB3 0.10 0.02 -0.11 -0.04 1.80 1.77 2a37A8 ARG 20 HG2 0.09 -0.07 0.01 -0.04 1.67 1.66 2a37A8 ARG 20 HG3 0.08 0.08 -0.22 -0.04 1.67 1.57 2a37A8 ARG 20 HD2 0.05 0.05 -0.05 -0.04 3.22 3.23 2a37A8 ARG 20 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.17 2a37A8 LYS 21 H 0.14 0.06 -0.14 -0.55 8.42 7.92 2a37A8 LYS 21 HA 0.02 0.40 0.28 -0.75 4.32 4.27 2a37A8 LYS 21 HB2 0.06 -0.06 -0.26 -0.04 1.87 1.58 2a37A8 LYS 21 HB3 0.05 -0.05 -0.01 -0.04 1.79 1.74 2a37A8 LYS 21 HG2 -0.04 0.17 0.09 -0.04 1.46 1.64 2a37A8 LYS 21 HG3 -0.03 0.12 -0.05 -0.04 1.46 1.46 2a37A8 LYS 21 HD2 0.01 -0.06 -0.26 -0.04 1.69 1.35 2a37A8 LYS 21 HD3 -0.01 -0.01 -0.15 -0.04 1.68 1.47 2a37A8 LYS 21 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2a37A8 LYS 21 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 2a37A8 GLY 22 H -0.03 0.41 0.26 -0.55 8.43 8.53 2a37A8 GLY 22 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 2a37A8 GLY 22 HA3 -0.00 0.14 0.73 -0.51 4.01 4.37 2a37A8 GLN 23 H 0.00 0.35 -0.16 -0.55 8.47 8.12 2a37A8 GLN 23 HA -0.01 0.10 0.52 -0.75 4.36 4.22 2a37A8 GLN 23 HB2 0.04 0.12 0.13 -0.04 2.15 2.40 2a37A8 GLN 23 HB3 0.01 -0.05 -0.03 -0.04 2.02 1.91 2a37A8 GLN 23 HG2 0.05 -0.02 0.05 -0.04 2.40 2.43 2a37A8 GLN 23 HG3 0.02 -0.06 0.12 -0.04 2.39 2.43 2a37A8 GLN 23 HE21 0.01 -0.03 0.07 -0.04 6.97 6.98 2a37A8 GLN 23 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2a37A8 ILE 24 H -0.01 0.13 0.18 -0.55 8.25 8.00 2a37A8 ILE 24 HA -0.06 0.28 1.06 -0.75 4.18 4.71 2a37A8 ILE 24 HB -0.02 -0.05 0.22 -0.04 1.89 2.00 2a37A8 ILE 24 HG12 -0.02 -0.05 0.09 -0.04 1.49 1.47 2a37A8 ILE 24 HG13 -0.03 0.00 0.03 -0.04 1.21 1.18 2a37A8 ILE 24 HG23 -0.03 0.02 0.00 -0.04 0.93 0.88 2a37A8 ILE 24 HD13 -0.04 0.04 -0.21 -0.04 0.88 0.63 2a37A8 LEU 25 H -0.10 0.51 0.23 -0.55 8.37 8.47 2a37A8 LEU 25 HA -0.02 0.16 0.86 -0.75 4.35 4.60 2a37A8 LEU 25 HB2 -0.17 -0.03 -0.09 -0.04 1.64 1.32 2a37A8 LEU 25 HB3 -0.05 0.02 -0.23 -0.04 1.64 1.34 2a37A8 LEU 25 HG -0.04 -0.03 -0.31 -0.04 1.64 1.22 2a37A8 LEU 25 HD13 -0.60 -0.01 -0.22 -0.04 0.93 0.06 2a37A8 LEU 25 HD23 0.20 0.03 -0.20 -0.04 0.89 0.88 2a37A8 LYS 26 H -0.01 0.50 0.30 -0.55 8.42 8.66 2a37A8 LYS 26 HA -0.03 0.17 0.92 -0.75 4.32 4.63 2a37A8 LYS 26 HB2 0.00 0.06 0.25 -0.04 1.87 2.14 2a37A8 LYS 26 HB3 -0.00 0.06 -0.01 -0.04 1.79 1.80 2a37A8 LYS 26 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.30 2a37A8 LYS 26 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 2a37A8 LYS 26 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 2a37A8 LYS 26 HD3 -0.01 0.10 0.02 -0.04 1.68 1.75 2a37A8 LYS 26 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2a37A8 LYS 26 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2a37A8 ILE 27 H -0.04 0.61 0.29 -0.55 8.25 8.56 2a37A8 ILE 27 HA -0.02 0.05 0.63 -0.75 4.18 4.09 2a37A8 ILE 27 HB -0.04 0.06 -0.07 -0.04 1.89 1.79 2a37A8 ILE 27 HG12 -0.23 -0.03 -0.29 -0.04 1.49 0.90 2a37A8 ILE 27 HG13 -0.12 0.02 -0.22 -0.04 1.21 0.84 2a37A8 ILE 27 HG23 -0.02 -0.03 -0.22 -0.04 0.93 0.63 2a37A8 ILE 27 HD13 -0.18 -0.01 -0.36 -0.04 0.88 0.28 2a37A8 LEU 28 H 0.03 0.37 0.36 -0.55 8.37 8.58 2a37A8 LEU 28 HA 0.02 0.21 0.88 -0.75 4.35 4.70 2a37A8 LEU 28 HB2 0.04 -0.02 0.03 -0.04 1.64 1.64 2a37A8 LEU 28 HB3 0.02 -0.00 0.02 -0.04 1.64 1.64 2a37A8 LEU 28 HG 0.02 0.09 -0.36 -0.04 1.64 1.34 2a37A8 LEU 28 HD13 0.03 0.00 -0.16 -0.04 0.93 0.76 2a37A8 LEU 28 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2a37A8 ASN 29 H 0.06 0.30 0.26 -0.55 8.53 8.60 2a37A8 ASN 29 HA 0.05 0.16 0.75 -0.75 4.76 4.96 2a37A8 ASN 29 HB2 0.05 0.02 0.09 -0.04 2.88 2.99 2a37A8 ASN 29 HB3 0.05 0.07 -0.24 -0.04 2.79 2.62 2a37A8 ASN 29 HD21 0.08 -0.16 -0.36 -0.04 7.03 6.55 2a37A8 ASN 29 HD22 0.09 0.01 -0.10 -0.04 7.74 7.70 2a37A8 MET 30 H 0.08 0.23 0.08 -0.55 8.47 8.31 2a37A8 MET 30 HA 0.20 0.11 0.82 -0.75 4.52 4.90 2a37A8 MET 30 HB2 0.38 0.05 0.19 -0.04 2.15 2.73 2a37A8 MET 30 HB3 0.25 0.05 -0.11 -0.04 2.03 2.18 2a37A8 MET 30 HG2 0.07 -0.04 -0.18 -0.04 2.63 2.45 2a37A8 MET 30 HG3 0.10 0.03 -0.11 -0.04 2.56 2.54 2a37A8 MET 30 HE3 0.08 0.01 -0.02 -0.04 2.10 2.12 2a37A8 GLU 31 H 0.07 0.12 0.08 -0.55 8.60 8.32 2a37A8 GLU 31 HA 0.05 0.27 0.95 -0.75 4.29 4.80 2a37A8 GLU 31 HB2 0.04 -0.08 0.03 -0.04 2.09 2.04 2a37A8 GLU 31 HB3 0.03 0.06 0.12 -0.04 1.99 2.16 2a37A8 GLU 31 HG2 0.03 0.02 0.13 -0.04 2.34 2.47 2a37A8 GLU 31 HG3 0.03 0.05 0.03 -0.04 2.34 2.42 2a37A8 ASP 32 H 0.07 0.09 -0.05 -0.55 8.40 7.96 2a37A8 ASP 32 HA 0.04 0.40 1.21 -0.75 4.63 5.51 2a37A8 ASP 32 HB2 0.03 0.06 0.15 -0.04 2.71 2.91 2a37A8 ASP 32 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 2a37A8 ASP 33 H 0.05 -0.10 -0.11 -0.55 8.40 7.69 2a37A8 ASP 33 HA 0.05 0.21 0.52 -0.75 4.63 4.65 2a37A8 ASP 33 HB2 0.13 -0.02 -0.33 -0.04 2.71 2.45 2a37A8 ASP 33 HB3 0.13 -0.18 -0.16 -0.04 2.70 2.46 2a37A8 SER 34 H 0.00 0.05 0.04 -0.55 8.46 8.01 2a37A8 SER 34 HA -0.04 0.16 0.40 -0.75 4.49 4.26 2a37A8 SER 34 HB2 -0.02 0.20 -0.14 -0.04 3.95 3.95 2a37A8 SER 34 HB3 -0.07 0.00 0.14 -0.04 3.93 3.97 2a37A8 ASN 35 H -0.10 0.35 -0.51 -0.55 8.53 7.72 2a37A8 ASN 35 HA -0.42 0.15 0.58 -0.75 4.76 4.32 2a37A8 ASN 35 HB2 -0.18 0.07 0.05 -0.04 2.88 2.78 2a37A8 ASN 35 HB3 -0.67 -0.03 0.06 -0.04 2.79 2.12 2a37A8 ASN 35 HD21 -0.11 0.05 0.01 -0.04 7.03 6.94 2a37A8 ASN 35 HD22 -0.12 0.02 -0.00 -0.04 7.74 7.60 2a37A8 TRP 36 H -0.14 0.04 -0.48 -0.55 7.97 6.85 2a37A8 TRP 36 HA -0.29 0.20 0.79 -0.75 4.62 4.58 2a37A8 TRP 36 HB2 -0.08 -0.07 -0.09 -0.04 3.23 2.95 2a37A8 TRP 36 HB3 -0.06 0.03 -0.08 -0.04 3.23 3.07 2a37A8 TRP 36 HD1 -0.07 -0.03 -0.21 -0.04 7.22 6.87 2a37A8 TRP 36 HE1 -0.05 0.02 -0.08 -0.04 10.20 10.05 2a37A8 TRP 36 HE3 -0.12 0.11 -0.33 -0.04 7.59 7.21 2a37A8 TRP 36 HZ2 -0.06 0.03 -0.03 -0.04 7.44 7.34 2a37A8 TRP 36 HZ3 -0.28 0.00 -0.20 -0.04 7.13 6.61 2a37A8 TRP 36 HH2 -0.13 0.03 -0.03 -0.04 7.19 7.03 2a37A8 TYR 37 H 0.31 0.47 0.23 -0.55 8.29 8.75 2a37A8 TYR 37 HA 0.12 0.10 0.87 -0.75 4.56 4.89 2a37A8 TYR 37 HB2 0.07 0.08 -0.06 -0.04 3.06 3.11 2a37A8 TYR 37 HB3 0.06 -0.06 0.21 -0.04 2.98 3.15 2a37A8 TYR 37 HD2 0.06 0.00 -0.03 -0.04 7.15 7.14 2a37A8 TYR 37 HE2 -0.01 0.04 -0.27 -0.04 6.85 6.58 2a37A8 ARG 38 H 0.20 0.59 0.35 -0.55 8.46 9.05 2a37A8 ARG 38 HA 0.16 0.16 0.56 -0.75 4.34 4.47 2a37A8 ARG 38 HB2 0.10 0.04 0.19 -0.04 1.90 2.18 2a37A8 ARG 38 HB3 0.08 -0.01 -0.07 -0.04 1.80 1.77 2a37A8 ARG 38 HG2 0.07 0.01 -0.06 -0.04 1.67 1.65 2a37A8 ARG 38 HG3 0.10 -0.00 -0.16 -0.04 1.67 1.57 2a37A8 ARG 38 HD2 0.05 0.03 -0.06 -0.04 3.22 3.19 2a37A8 ARG 38 HD3 0.07 -0.04 -0.04 -0.04 3.22 3.16 2a37A8 ALA 39 H 0.12 0.44 0.26 -0.55 8.40 8.67 2a37A8 ALA 39 HA 0.04 0.05 1.05 -0.75 4.34 4.73 2a37A8 ALA 39 HB3 0.03 -0.01 -0.40 -0.04 1.41 0.99 2a37A8 GLU 40 H 0.03 1.00 0.39 -0.55 8.60 9.46 2a37A8 GLU 40 HA 0.05 0.51 0.92 -0.75 4.29 5.02 2a37A8 GLU 40 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 2a37A8 GLU 40 HB3 0.02 -0.09 -0.10 -0.04 1.99 1.78 2a37A8 GLU 40 HG2 0.02 -0.05 -0.33 -0.04 2.34 1.94 2a37A8 GLU 40 HG3 0.03 -0.01 -0.35 -0.04 2.34 1.97 2a37A8 LEU 41 H 0.04 0.84 0.39 -0.55 8.37 9.11 2a37A8 LEU 41 HA 0.03 0.11 0.88 -0.75 4.35 4.61 2a37A8 LEU 41 HB2 0.08 0.01 -0.11 -0.04 1.64 1.57 2a37A8 LEU 41 HB3 0.08 0.06 0.08 -0.04 1.64 1.82 2a37A8 LEU 41 HG 0.05 0.00 -0.06 -0.04 1.64 1.59 2a37A8 LEU 41 HD13 0.04 -0.03 0.08 -0.04 0.93 0.97 2a37A8 LEU 41 HD23 0.10 0.00 0.01 -0.04 0.89 0.96 2a37A8 ASP 42 H 0.02 0.22 0.19 -0.55 8.40 8.29 2a37A8 ASP 42 HA 0.01 0.05 0.36 -0.75 4.63 4.30 2a37A8 ASP 42 HB2 0.03 -0.04 -0.36 -0.04 2.71 2.30 2a37A8 ASP 42 HB3 0.02 0.07 0.18 -0.04 2.70 2.93 2a37A8 GLY 43 H 0.02 -0.03 -0.55 -0.55 8.43 7.32 2a37A8 GLY 43 HA2 0.02 -0.02 0.22 -0.51 4.01 3.71 2a37A8 GLY 43 HA3 0.01 0.15 0.59 -0.51 4.01 4.25 2a37A8 LYS 44 H 0.03 0.36 -0.11 -0.55 8.42 8.14 2a37A8 LYS 44 HA 0.02 0.15 0.96 -0.75 4.32 4.70 2a37A8 LYS 44 HB2 0.02 0.04 -0.07 -0.04 1.87 1.82 2a37A8 LYS 44 HB3 0.04 -0.01 0.10 -0.04 1.79 1.87 2a37A8 LYS 44 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.37 2a37A8 LYS 44 HG3 0.03 0.17 -0.01 -0.04 1.46 1.61 2a37A8 LYS 44 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 2a37A8 LYS 44 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 2a37A8 LYS 44 HE2 0.02 -0.21 0.22 -0.04 2.99 2.98 2a37A8 LYS 44 HE3 0.01 0.02 0.11 -0.04 2.99 3.09 2a37A8 GLU 45 H 0.03 0.16 0.20 -0.55 8.60 8.44 2a37A8 GLU 45 HA 0.06 0.60 1.07 -0.75 4.29 5.26 2a37A8 GLU 45 HB2 0.03 -0.02 -0.07 -0.04 2.09 1.99 2a37A8 GLU 45 HB3 0.03 -0.00 0.07 -0.04 1.99 2.05 2a37A8 GLU 45 HG2 0.06 -0.02 0.00 -0.04 2.34 2.34 2a37A8 GLU 45 HG3 0.05 -0.02 -0.14 -0.04 2.34 2.19 2a37A8 GLY 46 H 0.09 0.24 0.31 -0.55 8.43 8.52 2a37A8 GLY 46 HA2 0.07 0.08 0.34 -0.51 4.01 3.98 2a37A8 GLY 46 HA3 0.09 0.08 0.41 -0.51 4.01 4.09 2a37A8 LEU 47 H 0.09 0.63 0.43 -0.55 8.37 8.98 2a37A8 LEU 47 HA 0.20 0.23 0.45 -0.75 4.35 4.48 2a37A8 LEU 47 HB2 0.03 0.22 0.00 -0.04 1.64 1.85 2a37A8 LEU 47 HB3 0.10 -0.06 -0.13 -0.04 1.64 1.52 2a37A8 LEU 47 HG 0.12 -0.06 -0.23 -0.04 1.64 1.43 2a37A8 LEU 47 HD13 0.03 -0.05 0.04 -0.04 0.93 0.90 2a37A8 LEU 47 HD23 -0.12 -0.02 -0.14 -0.04 0.89 0.57 2a37A8 ILE 48 H 0.36 0.41 0.32 -0.55 8.25 8.79 2a37A8 ILE 48 HA -0.14 0.17 0.62 -0.75 4.18 4.08 2a37A8 ILE 48 HB 0.42 0.04 -0.14 -0.04 1.89 2.17 2a37A8 ILE 48 HG12 0.32 0.04 -0.19 -0.04 1.49 1.63 2a37A8 ILE 48 HG13 0.59 -0.14 -0.09 -0.04 1.21 1.52 2a37A8 ILE 48 HG23 0.64 0.02 -0.42 -0.04 0.93 1.13 2a37A8 ILE 48 HD13 0.22 0.01 -0.33 -0.04 0.88 0.73 2a37A8 PRO 49 HA -0.95 0.09 0.51 -0.51 4.44 3.58 2a37A8 PRO 49 HB2 -0.40 -0.03 0.01 -0.04 2.28 1.82 2a37A8 PRO 49 HB3 -0.35 0.07 0.07 -0.04 2.02 1.77 2a37A8 PRO 49 HG2 -0.65 0.00 0.04 -0.04 2.03 1.38 2a37A8 PRO 49 HG3 -0.96 0.11 -0.01 -0.04 2.03 1.13 2a37A8 PRO 49 HD2 -2.55 0.13 0.04 -0.04 3.68 1.26 2a37A8 PRO 49 HD3 -1.86 0.14 0.01 -0.04 3.65 1.90 2a37A8 SER 50 H -0.84 0.46 0.28 -0.55 8.46 7.81 2a37A8 SER 50 HA -0.11 0.05 0.24 -0.75 4.49 3.91 2a37A8 SER 50 HB2 -0.73 0.32 0.06 -0.04 3.95 3.56 2a37A8 SER 50 HB3 -0.37 0.02 -0.01 -0.04 3.93 3.54 2a37A8 ASN 51 H -0.23 0.10 -0.13 -0.55 8.53 7.73 2a37A8 ASN 51 HA -0.01 0.15 0.41 -0.75 4.76 4.56 2a37A8 ASN 51 HB2 -0.09 -0.05 0.10 -0.04 2.88 2.79 2a37A8 ASN 51 HB3 0.04 0.03 -0.01 -0.04 2.79 2.81 2a37A8 ASN 51 HD21 -0.02 0.03 0.15 -0.04 7.03 7.15 2a37A8 ASN 51 HD22 -0.02 -0.00 0.05 -0.04 7.74 7.72 2a37A8 TYR 52 H 0.19 0.34 -0.73 -0.55 8.29 7.54 2a37A8 TYR 52 HA 0.15 0.13 0.62 -0.75 4.56 4.71 2a37A8 TYR 52 HB2 0.01 0.19 0.05 -0.04 3.06 3.27 2a37A8 TYR 52 HB3 0.33 -0.09 0.03 -0.04 2.98 3.21 2a37A8 TYR 52 HD2 0.14 -0.10 -0.22 -0.04 7.15 6.94 2a37A8 TYR 52 HE2 0.08 0.02 -0.10 -0.04 6.85 6.81 2a37A8 ILE 53 H 0.15 0.40 -0.21 -0.55 8.25 8.03 2a37A8 ILE 53 HA -0.05 0.10 0.94 -0.75 4.18 4.41 2a37A8 ILE 53 HB -0.18 -0.12 -0.03 -0.04 1.89 1.52 2a37A8 ILE 53 HG12 0.24 -0.01 -0.24 -0.04 1.49 1.43 2a37A8 ILE 53 HG13 0.17 0.20 -0.14 -0.04 1.21 1.40 2a37A8 ILE 53 HG23 -0.17 0.02 -0.35 -0.04 0.93 0.39 2a37A8 ILE 53 HD13 -0.46 -0.03 -0.25 -0.04 0.88 0.10 2a37A8 GLU 54 H -0.11 0.22 0.20 -0.55 8.60 8.37 2a37A8 GLU 54 HA -0.02 0.11 0.76 -0.75 4.29 4.39 2a37A8 GLU 54 HB2 -0.06 -0.01 -0.23 -0.04 2.09 1.75 2a37A8 GLU 54 HB3 -0.05 0.02 -0.04 -0.04 1.99 1.89 2a37A8 GLU 54 HG2 -0.02 0.09 0.13 -0.04 2.34 2.50 2a37A8 GLU 54 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 2a37A8 MET 55 H -0.02 0.13 0.14 -0.55 8.47 8.17 2a37A8 MET 55 HA -0.07 0.10 0.51 -0.75 4.52 4.31 2a37A8 MET 55 HB2 -0.02 0.06 0.06 -0.04 2.15 2.21 2a37A8 MET 55 HB3 -0.01 -0.02 0.13 -0.04 2.03 2.08 2a37A8 MET 55 HG2 -0.01 -0.03 0.13 -0.04 2.63 2.67 2a37A8 MET 55 HG3 -0.02 0.03 0.03 -0.04 2.56 2.56 2a37A8 MET 55 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2a37A8 LYS 56 H -0.04 0.83 0.33 -0.55 8.42 8.99 2a37A8 LYS 56 HA 0.00 0.19 0.89 -0.75 4.32 4.65 2a37A8 LYS 56 HB2 -0.04 0.10 -0.19 -0.04 1.87 1.71 2a37A8 LYS 56 HB3 -0.03 -0.16 -0.13 -0.04 1.79 1.43 2a37A8 LYS 56 HG2 -0.02 0.04 -0.10 -0.04 1.46 1.34 2a37A8 LYS 56 HG3 0.03 -0.03 -0.17 -0.04 1.46 1.25 2a37A8 LYS 56 HD2 0.10 -0.05 -0.06 -0.04 1.69 1.64 2a37A8 LYS 56 HD3 0.01 0.10 0.01 -0.04 1.68 1.76 2a37A8 LYS 56 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2a37A8 LYS 56 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 2a37A8 ASN 57 H -0.00 0.13 0.01 -0.55 8.53 8.12 2a37A8 ASN 57 HA 0.01 0.03 0.38 -0.75 4.76 4.42 2a37A8 ASN 57 HB2 -0.01 -0.09 -0.14 -0.04 2.88 2.60 2a37A8 ASN 57 HB3 -0.00 0.12 0.20 -0.04 2.79 3.06 2a37A8 ASN 57 HD21 0.01 0.00 -0.09 -0.04 7.03 6.91 2a37A8 ASN 57 HD22 0.02 0.04 -0.46 -0.04 7.74 7.30 2a37A8 HIS 58 H 0.05 0.61 -0.64 -0.55 8.41 7.88 2a37A8 HIS 58 HA -0.02 0.00 0.28 -0.75 4.63 4.14 2a37A8 HIS 58 HB2 -0.02 -0.09 -0.27 -0.04 3.26 2.84 2a37A8 HIS 58 HB3 -0.02 0.12 0.17 -0.04 3.20 3.44 2a37A8 HIS 58 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.92 2a37A8 HIS 58 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 2a37A8 ASP 59 H -0.09 0.08 -0.04 -0.55 8.40 7.81 2a37A8 ASP 59 HA -0.05 0.16 0.37 -0.75 4.63 4.37 2a37A8 ASP 59 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.66 2a37A8 ASP 59 HB3 0.01 0.19 -0.20 -0.04 2.70 2.65