============================================================================= 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 4.609 1.244 12.122 -99.200 -91.000 PHE 9 1.000 0.988 6.689 2.375 -99.200 -91.000 PHE 19 1.000 -0.420 2.373 3.956 -99.200 -91.000 TRP 36 1.040 8.101 7.463 -3.471 -99.200 -91.000 TRP6 36 1.020 7.257 7.918 -1.315 -99.200 -91.000 TYR 37 0.840 6.431 -1.710 -2.904 -99.200 -91.000 TYR 52 0.840 4.601 4.910 7.598 -99.200 -91.000 HIS 58 0.900 -4.186 -17.391 3.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a37A1 MET 1 HA -0.04 -0.02 0.16 -0.75 4.52 3.87 2a37A1 MET 1 HB2 -0.02 -0.02 0.02 -0.04 2.15 2.09 2a37A1 MET 1 HB3 -0.02 0.02 0.09 -0.04 2.03 2.07 2a37A1 MET 1 HG2 -0.02 0.04 0.04 -0.04 2.63 2.65 2a37A1 MET 1 HG3 -0.02 -0.02 0.04 -0.04 2.56 2.51 2a37A1 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2a37A1 GLU 2 H -0.03 0.31 0.15 -0.55 8.60 8.49 2a37A1 GLU 2 HA -0.04 0.22 1.13 -0.75 4.29 4.84 2a37A1 GLU 2 HB2 -0.05 -0.03 0.18 -0.04 2.09 2.15 2a37A1 GLU 2 HB3 -0.05 -0.03 0.02 -0.04 1.99 1.89 2a37A1 GLU 2 HG2 -0.05 0.01 0.02 -0.04 2.34 2.29 2a37A1 GLU 2 HG3 -0.04 0.08 -0.15 -0.04 2.34 2.19 2a37A1 ALA 3 H -0.05 0.55 0.33 -0.55 8.40 8.68 2a37A1 ALA 3 HA -0.04 0.09 0.89 -0.75 4.34 4.53 2a37A1 ALA 3 HB3 -0.05 -0.00 -0.23 -0.04 1.41 1.09 2a37A1 ILE 4 H -0.06 0.53 0.24 -0.55 8.25 8.41 2a37A1 ILE 4 HA -0.10 0.35 1.13 -0.75 4.18 4.81 2a37A1 ILE 4 HB -0.05 -0.04 -0.12 -0.04 1.89 1.64 2a37A1 ILE 4 HG12 -0.06 0.26 -0.10 -0.04 1.49 1.55 2a37A1 ILE 4 HG13 -0.04 -0.01 -0.11 -0.04 1.21 1.01 2a37A1 ILE 4 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2a37A1 ILE 4 HD13 -0.05 -0.02 -0.22 -0.04 0.88 0.55 2a37A1 ALA 5 H -0.14 0.48 0.21 -0.55 8.40 8.40 2a37A1 ALA 5 HA -0.20 0.12 0.58 -0.75 4.34 4.08 2a37A1 ALA 5 HB3 -0.05 0.02 -0.06 -0.04 1.41 1.27 2a37A1 LYS 6 H 0.01 0.42 0.27 -0.55 8.42 8.58 2a37A1 LYS 6 HA -0.15 0.09 0.62 -0.75 4.32 4.13 2a37A1 LYS 6 HB2 -0.03 0.03 -0.04 -0.04 1.87 1.79 2a37A1 LYS 6 HB3 -0.31 0.01 -0.06 -0.04 1.79 1.39 2a37A1 LYS 6 HG2 -0.09 -0.00 -0.03 -0.04 1.46 1.30 2a37A1 LYS 6 HG3 -0.05 0.02 -0.05 -0.04 1.46 1.34 2a37A1 LYS 6 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.59 2a37A1 LYS 6 HD3 -0.37 -0.00 0.03 -0.04 1.68 1.30 2a37A1 LYS 6 HE2 -0.22 -0.01 0.13 -0.04 2.99 2.84 2a37A1 LYS 6 HE3 -0.09 0.01 0.03 -0.04 2.99 2.89 2a37A1 HIS 7 H 0.12 0.24 -0.04 -0.55 8.41 8.18 2a37A1 HIS 7 HA 0.04 0.09 0.52 -0.75 4.63 4.52 2a37A1 HIS 7 HB2 0.18 0.04 -0.00 -0.04 3.26 3.44 2a37A1 HIS 7 HB3 0.04 -0.09 0.21 -0.04 3.20 3.31 2a37A1 HIS 7 HD2 0.28 0.04 -0.13 -0.04 6.97 7.12 2a37A1 HIS 7 HE1 0.07 -0.05 0.03 -0.04 7.75 7.76 2a37A1 ASP 8 H -0.00 0.13 0.18 -0.55 8.40 8.15 2a37A1 ASP 8 HA -0.02 0.13 0.87 -0.75 4.63 4.86 2a37A1 ASP 8 HB2 -0.02 -0.04 0.16 -0.04 2.71 2.77 2a37A1 ASP 8 HB3 -0.06 0.00 0.18 -0.04 2.70 2.78 2a37A1 PHE 9 H -0.24 0.72 0.39 -0.55 8.34 8.66 2a37A1 PHE 9 HA -0.36 0.15 0.90 -0.75 4.62 4.57 2a37A1 PHE 9 HB2 -0.52 0.07 -0.10 -0.04 3.15 2.56 2a37A1 PHE 9 HB3 -1.90 -0.01 0.00 -0.04 3.06 1.12 2a37A1 PHE 9 HD2 -0.78 -0.03 -0.13 -0.04 7.28 6.30 2a37A1 PHE 9 HE2 0.03 -0.02 -0.35 -0.04 7.38 6.99 2a37A1 PHE 9 HZ -0.01 -0.09 -0.06 -0.04 7.32 7.12 2a37A1 SER 10 H -0.03 0.24 0.14 -0.55 8.46 8.26 2a37A1 SER 10 HA -0.73 0.12 0.99 -0.75 4.49 4.12 2a37A1 SER 10 HB2 -0.15 0.11 -0.01 -0.04 3.95 3.87 2a37A1 SER 10 HB3 -0.21 0.02 0.03 -0.04 3.93 3.72 2a37A1 ALA 11 H -0.58 0.17 0.13 -0.55 8.40 7.58 2a37A1 ALA 11 HA 0.11 -0.07 0.41 -0.75 4.34 4.03 2a37A1 ALA 11 HB3 -0.11 0.04 -0.03 -0.04 1.41 1.26 2a37A1 THR 12 H 0.02 0.09 0.19 -0.55 8.28 8.02 2a37A1 THR 12 HA -0.01 0.25 0.86 -0.75 4.39 4.74 2a37A1 THR 12 HB 0.05 -0.06 0.10 -0.04 4.32 4.36 2a37A1 THR 12 HG23 0.08 -0.01 0.10 -0.04 1.22 1.35 2a37A1 ALA 13 H -0.12 0.13 -0.02 -0.55 8.40 7.84 2a37A1 ALA 13 HA -0.10 0.20 0.62 -0.75 4.34 4.30 2a37A1 ALA 13 HB3 -0.26 -0.01 -0.09 -0.04 1.41 1.00 2a37A1 ASP 14 H -0.08 0.19 0.13 -0.55 8.40 8.09 2a37A1 ASP 14 HA -0.05 0.17 0.46 -0.75 4.63 4.45 2a37A1 ASP 14 HB2 -0.04 -0.01 0.14 -0.04 2.71 2.76 2a37A1 ASP 14 HB3 -0.04 0.02 -0.03 -0.04 2.70 2.61 2a37A1 ASP 15 H -0.09 0.01 -0.17 -0.55 8.40 7.61 2a37A1 ASP 15 HA -0.03 0.24 0.68 -0.75 4.63 4.77 2a37A1 ASP 15 HB2 -0.07 -0.06 0.07 -0.04 2.71 2.61 2a37A1 ASP 15 HB3 -0.05 -0.03 0.14 -0.04 2.70 2.72 2a37A1 GLU 16 H -0.06 0.28 -0.63 -0.55 8.60 7.64 2a37A1 GLU 16 HA 0.03 -0.02 0.90 -0.75 4.29 4.45 2a37A1 GLU 16 HB2 -0.16 -0.15 -0.09 -0.04 2.09 1.65 2a37A1 GLU 16 HB3 -0.04 0.12 0.08 -0.04 1.99 2.11 2a37A1 GLU 16 HG2 0.42 0.26 0.06 -0.04 2.34 3.05 2a37A1 GLU 16 HG3 0.26 0.28 -0.14 -0.04 2.34 2.70 2a37A1 LEU 17 H 0.26 0.89 0.18 -0.55 8.37 9.16 2a37A1 LEU 17 HA 0.01 0.22 0.83 -0.75 4.35 4.65 2a37A1 LEU 17 HB2 0.23 0.14 -0.25 -0.04 1.64 1.73 2a37A1 LEU 17 HB3 0.19 -0.13 0.06 -0.04 1.64 1.71 2a37A1 LEU 17 HG 0.08 -0.08 -0.38 -0.04 1.64 1.21 2a37A1 LEU 17 HD13 0.10 0.04 -0.28 -0.04 0.93 0.75 2a37A1 LEU 17 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2a37A1 SER 18 H 0.04 0.29 0.15 -0.55 8.46 8.39 2a37A1 SER 18 HA -1.12 0.13 0.57 -0.75 4.49 3.31 2a37A1 SER 18 HB2 -0.21 -0.03 -0.03 -0.04 3.95 3.64 2a37A1 SER 18 HB3 -0.53 0.17 0.35 -0.04 3.93 3.89 2a37A1 PHE 19 H -0.47 0.55 0.35 -0.55 8.34 8.21 2a37A1 PHE 19 HA 0.02 0.08 0.51 -0.75 4.62 4.48 2a37A1 PHE 19 HB2 0.07 -0.01 0.06 -0.04 3.15 3.23 2a37A1 PHE 19 HB3 0.12 0.13 -0.16 -0.04 3.06 3.12 2a37A1 PHE 19 HD2 0.18 0.05 -0.47 -0.04 7.28 7.00 2a37A1 PHE 19 HE2 0.05 0.06 -0.22 -0.04 7.38 7.23 2a37A1 PHE 19 HZ 0.06 0.02 -0.29 -0.04 7.32 7.07 2a37A1 ARG 20 H 0.22 0.15 0.17 -0.55 8.46 8.44 2a37A1 ARG 20 HA 0.11 0.11 1.00 -0.75 4.34 4.80 2a37A1 ARG 20 HB2 0.06 -0.04 0.02 -0.04 1.90 1.90 2a37A1 ARG 20 HB3 0.05 0.13 -0.08 -0.04 1.80 1.87 2a37A1 ARG 20 HG2 0.03 -0.06 0.09 -0.04 1.67 1.70 2a37A1 ARG 20 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2a37A1 ARG 20 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 2a37A1 ARG 20 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2a37A1 LYS 21 H 0.07 0.04 -0.07 -0.55 8.42 7.91 2a37A1 LYS 21 HA 0.03 0.20 0.18 -0.75 4.32 3.98 2a37A1 LYS 21 HB2 -0.01 0.15 -0.36 -0.04 1.87 1.61 2a37A1 LYS 21 HB3 0.05 -0.13 -0.05 -0.04 1.79 1.62 2a37A1 LYS 21 HG2 0.00 0.07 -0.51 -0.04 1.46 0.98 2a37A1 LYS 21 HG3 0.01 0.04 -0.09 -0.04 1.46 1.38 2a37A1 LYS 21 HD2 0.03 -0.06 0.00 -0.04 1.69 1.62 2a37A1 LYS 21 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2a37A1 LYS 21 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 2a37A1 LYS 21 HE3 0.02 0.04 -0.05 -0.04 2.99 2.95 2a37A1 GLY 22 H -0.02 0.66 0.30 -0.55 8.43 8.82 2a37A1 GLY 22 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 2a37A1 GLY 22 HA3 -0.00 0.12 0.71 -0.51 4.01 4.33 2a37A1 GLN 23 H 0.01 0.39 -0.16 -0.55 8.47 8.17 2a37A1 GLN 23 HA -0.00 0.11 0.56 -0.75 4.36 4.27 2a37A1 GLN 23 HB2 0.05 0.08 0.10 -0.04 2.15 2.33 2a37A1 GLN 23 HB3 0.01 -0.06 -0.00 -0.04 2.02 1.93 2a37A1 GLN 23 HG2 0.05 -0.03 0.03 -0.04 2.40 2.41 2a37A1 GLN 23 HG3 0.01 -0.09 0.12 -0.04 2.39 2.39 2a37A1 GLN 23 HE21 0.00 -0.04 0.10 -0.04 6.97 7.00 2a37A1 GLN 23 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2a37A1 ILE 24 H -0.02 0.14 0.18 -0.55 8.25 8.01 2a37A1 ILE 24 HA -0.06 0.34 1.18 -0.75 4.18 4.89 2a37A1 ILE 24 HB -0.03 -0.05 0.23 -0.04 1.89 1.99 2a37A1 ILE 24 HG12 -0.04 0.05 -0.09 -0.04 1.49 1.37 2a37A1 ILE 24 HG13 -0.03 -0.01 -0.08 -0.04 1.21 1.05 2a37A1 ILE 24 HG23 -0.04 0.03 -0.04 -0.04 0.93 0.83 2a37A1 ILE 24 HD13 -0.04 -0.01 -0.00 -0.04 0.88 0.79 2a37A1 LEU 25 H -0.10 0.41 0.19 -0.55 8.37 8.33 2a37A1 LEU 25 HA -0.01 0.16 0.78 -0.75 4.35 4.52 2a37A1 LEU 25 HB2 -0.01 -0.00 -0.16 -0.04 1.64 1.42 2a37A1 LEU 25 HB3 -0.09 -0.00 -0.11 -0.04 1.64 1.40 2a37A1 LEU 25 HG -0.14 0.11 -0.10 -0.04 1.64 1.46 2a37A1 LEU 25 HD13 -0.06 -0.01 -0.35 -0.04 0.93 0.46 2a37A1 LEU 25 HD23 -0.61 -0.00 -0.27 -0.04 0.89 -0.04 2a37A1 LYS 26 H 0.00 0.44 0.30 -0.55 8.42 8.61 2a37A1 LYS 26 HA -0.02 0.18 0.87 -0.75 4.32 4.59 2a37A1 LYS 26 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 2a37A1 LYS 26 HB3 0.00 -0.10 0.23 -0.04 1.79 1.89 2a37A1 LYS 26 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.28 2a37A1 LYS 26 HG3 -0.02 0.22 0.04 -0.04 1.46 1.66 2a37A1 LYS 26 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 2a37A1 LYS 26 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2a37A1 LYS 26 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2a37A1 LYS 26 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2a37A1 ILE 27 H -0.03 0.54 0.25 -0.55 8.25 8.45 2a37A1 ILE 27 HA -0.03 0.04 0.52 -0.75 4.18 3.96 2a37A1 ILE 27 HB -0.07 0.05 -0.07 -0.04 1.89 1.76 2a37A1 ILE 27 HG12 -0.05 0.16 -0.38 -0.04 1.49 1.18 2a37A1 ILE 27 HG13 -0.08 0.00 -0.29 -0.04 1.21 0.81 2a37A1 ILE 27 HG23 -0.16 -0.01 -0.18 -0.04 0.93 0.54 2a37A1 ILE 27 HD13 -0.04 -0.05 -0.38 -0.04 0.88 0.37 2a37A1 LEU 28 H -0.03 0.29 0.34 -0.55 8.37 8.43 2a37A1 LEU 28 HA -0.02 0.21 0.90 -0.75 4.35 4.69 2a37A1 LEU 28 HB2 0.00 -0.02 -0.01 -0.04 1.64 1.57 2a37A1 LEU 28 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 2a37A1 LEU 28 HG -0.00 0.03 -0.67 -0.04 1.64 0.96 2a37A1 LEU 28 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 2a37A1 LEU 28 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.75 2a37A1 ASN 29 H -0.02 0.36 0.25 -0.55 8.53 8.58 2a37A1 ASN 29 HA -0.03 0.16 0.79 -0.75 4.76 4.92 2a37A1 ASN 29 HB2 0.00 0.17 -0.03 -0.04 2.88 2.98 2a37A1 ASN 29 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.74 2a37A1 ASN 29 HD21 0.04 0.03 -0.06 -0.04 7.03 6.99 2a37A1 ASN 29 HD22 0.05 -0.01 -0.07 -0.04 7.74 7.67 2a37A1 MET 30 H -0.07 0.28 0.12 -0.55 8.47 8.25 2a37A1 MET 30 HA -0.20 0.00 0.78 -0.75 4.52 4.35 2a37A1 MET 30 HB2 -0.33 -0.01 0.13 -0.04 2.15 1.91 2a37A1 MET 30 HB3 -0.53 0.04 0.02 -0.04 2.03 1.51 2a37A1 MET 30 HG2 -0.05 0.02 -0.02 -0.04 2.63 2.54 2a37A1 MET 30 HG3 0.00 -0.02 -0.14 -0.04 2.56 2.36 2a37A1 MET 30 HE3 -0.10 0.00 -0.04 -0.04 2.10 1.92 2a37A1 GLU 31 H 0.04 0.03 -0.29 -0.55 8.60 7.83 2a37A1 GLU 31 HA 0.07 0.07 0.25 -0.75 4.29 3.93 2a37A1 GLU 31 HB2 0.18 0.06 -0.29 -0.04 2.09 1.99 2a37A1 GLU 31 HB3 0.17 0.07 0.50 -0.04 1.99 2.70 2a37A1 GLU 31 HG2 0.13 -0.04 0.10 -0.04 2.34 2.48 2a37A1 GLU 31 HG3 0.09 0.07 0.05 -0.04 2.34 2.51 2a37A1 ASP 32 H 0.10 0.15 0.16 -0.55 8.40 8.26 2a37A1 ASP 32 HA 0.05 0.24 0.87 -0.75 4.63 5.04 2a37A1 ASP 32 HB2 0.06 -0.05 0.05 -0.04 2.71 2.73 2a37A1 ASP 32 HB3 0.04 0.06 0.13 -0.04 2.70 2.89 2a37A1 ASP 33 H 0.12 0.18 -0.28 -0.55 8.40 7.88 2a37A1 ASP 33 HA 0.17 0.04 0.28 -0.75 4.63 4.36 2a37A1 ASP 33 HB2 0.05 0.10 -0.49 -0.04 2.71 2.33 2a37A1 ASP 33 HB3 0.04 -0.00 0.37 -0.04 2.70 3.07 2a37A1 SER 34 H 0.10 0.19 0.09 -0.55 8.46 8.30 2a37A1 SER 34 HA -0.06 0.23 0.58 -0.75 4.49 4.49 2a37A1 SER 34 HB2 0.03 -0.05 -0.25 -0.04 3.95 3.64 2a37A1 SER 34 HB3 -0.05 -0.35 0.23 -0.04 3.93 3.72 2a37A1 ASN 35 H -0.21 0.15 0.15 -0.55 8.53 8.08 2a37A1 ASN 35 HA -0.44 0.14 0.64 -0.75 4.76 4.34 2a37A1 ASN 35 HB2 -0.55 0.00 0.15 -0.04 2.88 2.45 2a37A1 ASN 35 HB3 -1.10 -0.01 0.04 -0.04 2.79 1.68 2a37A1 ASN 35 HD21 -0.55 -0.03 0.04 -0.04 7.03 6.45 2a37A1 ASN 35 HD22 -0.29 0.05 0.02 -0.04 7.74 7.48 2a37A1 TRP 36 H -0.08 0.05 -0.02 -0.55 7.97 7.37 2a37A1 TRP 36 HA -0.07 0.24 1.09 -0.75 4.62 5.12 2a37A1 TRP 36 HB2 0.02 -0.04 0.08 -0.04 3.23 3.25 2a37A1 TRP 36 HB3 0.03 0.06 -0.00 -0.04 3.23 3.28 2a37A1 TRP 36 HD1 0.00 0.00 -0.01 -0.04 7.22 7.17 2a37A1 TRP 36 HE1 -0.00 0.04 -0.04 -0.04 10.20 10.15 2a37A1 TRP 36 HE3 -0.07 0.14 -0.32 -0.04 7.59 7.30 2a37A1 TRP 36 HZ2 -0.00 0.04 -0.04 -0.04 7.44 7.39 2a37A1 TRP 36 HZ3 -0.09 0.00 -0.09 -0.04 7.13 6.92 2a37A1 TRP 36 HH2 0.01 0.05 -0.03 -0.04 7.19 7.18 2a37A1 TYR 37 H 0.33 0.76 0.35 -0.55 8.29 9.18 2a37A1 TYR 37 HA 0.10 0.20 0.78 -0.75 4.56 4.89 2a37A1 TYR 37 HB2 0.09 0.04 -0.09 -0.04 3.06 3.06 2a37A1 TYR 37 HB3 0.07 -0.00 -0.07 -0.04 2.98 2.94 2a37A1 TYR 37 HD2 0.04 0.12 -0.07 -0.04 7.15 7.19 2a37A1 TYR 37 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 2a37A1 ARG 38 H 0.11 0.31 0.27 -0.55 8.46 8.60 2a37A1 ARG 38 HA 0.14 0.16 0.85 -0.75 4.34 4.73 2a37A1 ARG 38 HB2 0.09 -0.09 -0.14 -0.04 1.90 1.73 2a37A1 ARG 38 HB3 0.05 -0.09 0.18 -0.04 1.80 1.90 2a37A1 ARG 38 HG2 0.05 -0.01 -0.12 -0.04 1.67 1.55 2a37A1 ARG 38 HG3 0.08 -0.00 -0.24 -0.04 1.67 1.47 2a37A1 ARG 38 HD2 0.07 -0.02 -0.12 -0.04 3.22 3.10 2a37A1 ARG 38 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.13 2a37A1 ALA 39 H 0.12 0.59 0.20 -0.55 8.40 8.77 2a37A1 ALA 39 HA 0.03 0.16 1.03 -0.75 4.34 4.81 2a37A1 ALA 39 HB3 0.08 -0.02 -0.29 -0.04 1.41 1.13 2a37A1 GLU 40 H 0.03 0.60 0.34 -0.55 8.60 9.03 2a37A1 GLU 40 HA 0.05 0.46 1.05 -0.75 4.29 5.08 2a37A1 GLU 40 HB2 0.02 -0.01 -0.09 -0.04 2.09 1.98 2a37A1 GLU 40 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 2a37A1 GLU 40 HG2 0.02 0.02 -0.20 -0.04 2.34 2.14 2a37A1 GLU 40 HG3 0.02 0.01 -0.26 -0.04 2.34 2.07 2a37A1 LEU 41 H 0.05 0.89 0.31 -0.55 8.37 9.07 2a37A1 LEU 41 HA 0.03 0.10 0.90 -0.75 4.35 4.63 2a37A1 LEU 41 HB2 0.10 -0.02 -0.19 -0.04 1.64 1.49 2a37A1 LEU 41 HB3 0.07 0.05 0.08 -0.04 1.64 1.81 2a37A1 LEU 41 HG 0.08 0.04 0.03 -0.04 1.64 1.74 2a37A1 LEU 41 HD13 0.03 0.00 0.14 -0.04 0.93 1.07 2a37A1 LEU 41 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 2a37A1 ASP 42 H 0.02 0.19 0.18 -0.55 8.40 8.24 2a37A1 ASP 42 HA 0.01 0.05 0.36 -0.75 4.63 4.29 2a37A1 ASP 42 HB2 0.02 0.19 -0.09 -0.04 2.71 2.79 2a37A1 ASP 42 HB3 0.01 0.02 0.20 -0.04 2.70 2.89 2a37A1 GLY 43 H 0.01 0.02 -0.26 -0.55 8.43 7.66 2a37A1 GLY 43 HA2 0.01 -0.01 0.23 -0.51 4.01 3.73 2a37A1 GLY 43 HA3 0.01 0.09 0.41 -0.51 4.01 4.01 2a37A1 LYS 44 H 0.02 0.22 -0.47 -0.55 8.42 7.64 2a37A1 LYS 44 HA 0.02 0.14 0.92 -0.75 4.32 4.65 2a37A1 LYS 44 HB2 0.02 0.27 0.09 -0.04 1.87 2.20 2a37A1 LYS 44 HB3 0.03 0.00 -0.09 -0.04 1.79 1.69 2a37A1 LYS 44 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 2a37A1 LYS 44 HG3 0.01 -0.02 0.08 -0.04 1.46 1.48 2a37A1 LYS 44 HD2 0.01 0.12 -0.63 -0.04 1.69 1.16 2a37A1 LYS 44 HD3 0.01 0.07 -0.08 -0.04 1.68 1.64 2a37A1 LYS 44 HE2 0.00 -0.02 0.05 -0.04 2.99 2.98 2a37A1 LYS 44 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2a37A1 GLU 45 H 0.02 0.17 0.18 -0.55 8.60 8.42 2a37A1 GLU 45 HA 0.05 0.36 1.05 -0.75 4.29 5.00 2a37A1 GLU 45 HB2 0.02 -0.03 -0.04 -0.04 2.09 2.01 2a37A1 GLU 45 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 2a37A1 GLU 45 HG2 0.03 -0.03 -0.07 -0.04 2.34 2.23 2a37A1 GLU 45 HG3 0.04 -0.06 0.11 -0.04 2.34 2.39 2a37A1 GLY 46 H 0.07 0.42 0.29 -0.55 8.43 8.65 2a37A1 GLY 46 HA2 0.05 0.07 0.26 -0.51 4.01 3.88 2a37A1 GLY 46 HA3 0.07 0.12 0.21 -0.51 4.01 3.90 2a37A1 LEU 47 H 0.06 0.51 0.37 -0.55 8.37 8.76 2a37A1 LEU 47 HA 0.16 0.25 0.71 -0.75 4.35 4.71 2a37A1 LEU 47 HB2 0.13 0.08 0.11 -0.04 1.64 1.92 2a37A1 LEU 47 HB3 0.03 0.09 0.17 -0.04 1.64 1.89 2a37A1 LEU 47 HG -0.02 -0.20 -0.10 -0.04 1.64 1.29 2a37A1 LEU 47 HD13 -0.18 -0.03 -0.20 -0.04 0.93 0.48 2a37A1 LEU 47 HD23 -0.30 -0.04 -0.33 -0.04 0.89 0.19 2a37A1 ILE 48 H 0.25 0.69 0.31 -0.55 8.25 8.96 2a37A1 ILE 48 HA -0.13 0.17 0.63 -0.75 4.18 4.09 2a37A1 ILE 48 HB 0.32 0.09 -0.19 -0.04 1.89 2.07 2a37A1 ILE 48 HG12 0.26 -0.01 -0.40 -0.04 1.49 1.30 2a37A1 ILE 48 HG13 0.29 -0.14 -0.27 -0.04 1.21 1.05 2a37A1 ILE 48 HG23 0.56 0.06 -0.44 -0.04 0.93 1.06 2a37A1 ILE 48 HD13 0.24 0.02 -0.35 -0.04 0.88 0.74 2a37A1 PRO 49 HA 0.05 0.17 0.70 -0.51 4.44 4.85 2a37A1 PRO 49 HB2 -0.14 -0.02 0.06 -0.04 2.28 2.14 2a37A1 PRO 49 HB3 0.32 0.05 0.08 -0.04 2.02 2.43 2a37A1 PRO 49 HG2 0.03 0.01 0.07 -0.04 2.03 2.11 2a37A1 PRO 49 HG3 -0.20 0.10 0.03 -0.04 2.03 1.92 2a37A1 PRO 49 HD2 -1.24 0.12 0.03 -0.04 3.68 2.55 2a37A1 PRO 49 HD3 -2.71 0.15 0.05 -0.04 3.65 1.11 2a37A1 SER 50 H -0.31 0.69 0.39 -0.55 8.46 8.69 2a37A1 SER 50 HA -0.26 0.01 0.23 -0.75 4.49 3.72 2a37A1 SER 50 HB2 -0.59 0.19 0.10 -0.04 3.95 3.62 2a37A1 SER 50 HB3 -0.44 0.01 0.01 -0.04 3.93 3.46 2a37A1 ASN 51 H -0.26 0.07 -0.25 -0.55 8.53 7.55 2a37A1 ASN 51 HA -0.10 0.13 0.38 -0.75 4.76 4.41 2a37A1 ASN 51 HB2 -0.25 -0.05 0.08 -0.04 2.88 2.61 2a37A1 ASN 51 HB3 -0.28 0.03 -0.07 -0.04 2.79 2.43 2a37A1 ASN 51 HD21 -0.19 -0.03 0.01 -0.04 7.03 6.78 2a37A1 ASN 51 HD22 -0.12 0.01 0.01 -0.04 7.74 7.60 2a37A1 TYR 52 H 0.07 0.45 -0.45 -0.55 8.29 7.81 2a37A1 TYR 52 HA 0.19 0.13 0.61 -0.75 4.56 4.73 2a37A1 TYR 52 HB2 0.09 0.11 0.04 -0.04 3.06 3.26 2a37A1 TYR 52 HB3 0.48 -0.05 -0.05 -0.04 2.98 3.32 2a37A1 TYR 52 HD2 0.16 -0.03 -0.01 -0.04 7.15 7.23 2a37A1 TYR 52 HE2 0.05 -0.06 0.04 -0.04 6.85 6.84 2a37A1 ILE 53 H 0.11 0.42 -0.28 -0.55 8.25 7.95 2a37A1 ILE 53 HA 0.01 0.06 0.90 -0.75 4.18 4.40 2a37A1 ILE 53 HB -0.08 -0.06 -0.11 -0.04 1.89 1.59 2a37A1 ILE 53 HG12 0.15 -0.07 -0.26 -0.04 1.49 1.27 2a37A1 ILE 53 HG13 0.09 0.25 -0.09 -0.04 1.21 1.42 2a37A1 ILE 53 HG23 -0.23 -0.02 -0.43 -0.04 0.93 0.20 2a37A1 ILE 53 HD13 0.16 -0.02 -0.33 -0.04 0.88 0.64 2a37A1 GLU 54 H -0.03 0.34 0.16 -0.55 8.60 8.53 2a37A1 GLU 54 HA 0.03 0.10 0.75 -0.75 4.29 4.41 2a37A1 GLU 54 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 2a37A1 GLU 54 HB3 0.01 0.02 -0.22 -0.04 1.99 1.76 2a37A1 GLU 54 HG2 -0.02 -0.10 0.09 -0.04 2.34 2.27 2a37A1 GLU 54 HG3 -0.01 0.05 -0.08 -0.04 2.34 2.26 2a37A1 MET 55 H 0.03 0.13 0.11 -0.55 8.47 8.19 2a37A1 MET 55 HA -0.00 -0.02 0.43 -0.75 4.52 4.17 2a37A1 MET 55 HB2 0.02 -0.04 0.15 -0.04 2.15 2.24 2a37A1 MET 55 HB3 0.01 0.05 0.08 -0.04 2.03 2.13 2a37A1 MET 55 HG2 -0.00 0.07 -0.04 -0.04 2.63 2.62 2a37A1 MET 55 HG3 -0.01 0.02 0.05 -0.04 2.56 2.58 2a37A1 MET 55 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2a37A1 LYS 56 H -0.02 0.48 0.43 -0.55 8.42 8.76 2a37A1 LYS 56 HA -0.00 0.23 0.95 -0.75 4.32 4.74 2a37A1 LYS 56 HB2 -0.03 0.02 -0.03 -0.04 1.87 1.79 2a37A1 LYS 56 HB3 -0.03 -0.10 -0.17 -0.04 1.79 1.44 2a37A1 LYS 56 HG2 -0.03 -0.03 -0.22 -0.04 1.46 1.13 2a37A1 LYS 56 HG3 -0.01 0.05 -0.10 -0.04 1.46 1.36 2a37A1 LYS 56 HD2 -0.04 -0.01 -0.27 -0.04 1.69 1.33 2a37A1 LYS 56 HD3 -0.05 -0.00 -0.15 -0.04 1.68 1.44 2a37A1 LYS 56 HE2 -0.02 0.02 -0.10 -0.04 2.99 2.85 2a37A1 LYS 56 HE3 -0.03 0.03 -0.11 -0.04 2.99 2.84 2a37A1 ASN 57 H -0.04 0.07 -0.04 -0.55 8.53 7.98 2a37A1 ASN 57 HA -0.04 -0.04 0.43 -0.75 4.76 4.36 2a37A1 ASN 57 HB2 0.02 0.36 0.46 -0.04 2.88 3.68 2a37A1 ASN 57 HB3 0.02 -0.05 0.08 -0.04 2.79 2.79 2a37A1 ASN 57 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 2a37A1 ASN 57 HD22 -0.01 0.18 0.02 -0.04 7.74 7.88 2a37A1 HIS 58 H 0.06 0.72 -0.27 -0.55 8.41 8.37 2a37A1 HIS 58 HA -0.01 0.01 0.23 -0.75 4.63 4.10 2a37A1 HIS 58 HB2 -0.01 0.11 -0.48 -0.04 3.26 2.84 2a37A1 HIS 58 HB3 -0.01 -0.05 -0.07 -0.04 3.20 3.03 2a37A1 HIS 58 HD2 -0.01 -0.04 0.08 -0.04 6.97 6.96 2a37A1 HIS 58 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.72 2a37A1 ASP 59 H 0.10 0.12 0.03 -0.55 8.40 8.10 2a37A1 ASP 59 HA 0.03 0.19 0.39 -0.75 4.63 4.49 2a37A1 ASP 59 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.73 2a37A1 ASP 59 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72