============================================================================= 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 3.755 1.481 12.413 -99.200 -91.000 PHE 9 1.000 0.733 6.352 1.762 -99.200 -91.000 PHE 19 1.000 -4.928 0.535 3.752 -99.200 -91.000 TRP 36 1.040 8.880 6.091 -3.102 -99.200 -91.000 TRP6 36 1.020 7.831 7.096 -1.242 -99.200 -91.000 TYR 37 0.840 6.616 -2.671 -3.349 -99.200 -91.000 TYR 52 0.840 5.174 5.194 7.148 -99.200 -91.000 HIS 58 0.900 -8.297 -8.700 3.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a37A4 MET 1 HA 0.02 0.00 0.17 -0.75 4.52 3.96 2a37A4 MET 1 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 2a37A4 MET 1 HB3 0.02 -0.02 -0.05 -0.04 2.03 1.94 2a37A4 MET 1 HG2 0.01 0.04 0.10 -0.04 2.63 2.74 2a37A4 MET 1 HG3 0.01 -0.00 0.07 -0.04 2.56 2.59 2a37A4 MET 1 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 2a37A4 GLU 2 H 0.03 0.43 0.18 -0.55 8.60 8.70 2a37A4 GLU 2 HA 0.03 0.12 1.05 -0.75 4.29 4.73 2a37A4 GLU 2 HB2 0.06 0.06 -0.03 -0.04 2.09 2.13 2a37A4 GLU 2 HB3 0.08 -0.08 -0.24 -0.04 1.99 1.71 2a37A4 GLU 2 HG2 0.07 -0.01 -0.17 -0.04 2.34 2.18 2a37A4 GLU 2 HG3 0.03 0.10 -0.15 -0.04 2.34 2.27 2a37A4 ALA 3 H 0.03 0.46 0.26 -0.55 8.40 8.61 2a37A4 ALA 3 HA 0.04 0.03 0.84 -0.75 4.34 4.51 2a37A4 ALA 3 HB3 0.03 -0.04 -0.14 -0.04 1.41 1.22 2a37A4 ILE 4 H 0.05 0.63 0.29 -0.55 8.25 8.68 2a37A4 ILE 4 HA 0.18 0.05 1.13 -0.75 4.18 4.78 2a37A4 ILE 4 HB 0.11 0.20 -0.00 -0.04 1.89 2.16 2a37A4 ILE 4 HG12 0.03 0.01 -0.59 -0.04 1.49 0.90 2a37A4 ILE 4 HG13 0.03 0.02 -0.13 -0.04 1.21 1.09 2a37A4 ILE 4 HG23 0.09 -0.04 -0.33 -0.04 0.93 0.61 2a37A4 ILE 4 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.78 2a37A4 ALA 5 H 0.27 0.72 0.25 -0.55 8.40 9.09 2a37A4 ALA 5 HA 0.16 0.05 0.60 -0.75 4.34 4.41 2a37A4 ALA 5 HB3 0.31 0.03 -0.03 -0.04 1.41 1.68 2a37A4 LYS 6 H 0.02 0.37 0.26 -0.55 8.42 8.51 2a37A4 LYS 6 HA -0.15 0.09 0.63 -0.75 4.32 4.13 2a37A4 LYS 6 HB2 -0.12 -0.00 0.00 -0.04 1.87 1.71 2a37A4 LYS 6 HB3 -0.07 0.03 -0.08 -0.04 1.79 1.63 2a37A4 LYS 6 HG2 -0.68 -0.00 -0.38 -0.04 1.46 0.36 2a37A4 LYS 6 HG3 -0.35 -0.04 -0.00 -0.04 1.46 1.03 2a37A4 LYS 6 HD2 -0.04 0.03 -0.10 -0.04 1.69 1.53 2a37A4 LYS 6 HD3 0.05 0.09 -0.05 -0.04 1.68 1.73 2a37A4 LYS 6 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.98 2a37A4 LYS 6 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.83 2a37A4 HIS 7 H 0.01 0.32 -0.00 -0.55 8.41 8.19 2a37A4 HIS 7 HA -0.09 0.07 0.53 -0.75 4.63 4.39 2a37A4 HIS 7 HB2 -0.38 0.03 -0.01 -0.04 3.26 2.86 2a37A4 HIS 7 HB3 -0.40 -0.06 0.21 -0.04 3.20 2.90 2a37A4 HIS 7 HD2 -0.09 0.02 -0.08 -0.04 6.97 6.78 2a37A4 HIS 7 HE1 -0.05 -0.05 0.06 -0.04 7.75 7.67 2a37A4 ASP 8 H -0.03 0.12 0.17 -0.55 8.40 8.12 2a37A4 ASP 8 HA 0.09 0.17 0.85 -0.75 4.63 4.98 2a37A4 ASP 8 HB2 0.00 0.01 0.11 -0.04 2.71 2.78 2a37A4 ASP 8 HB3 0.03 0.07 0.17 -0.04 2.70 2.92 2a37A4 PHE 9 H 0.24 0.99 0.41 -0.55 8.34 9.42 2a37A4 PHE 9 HA 0.37 0.15 0.90 -0.75 4.62 5.28 2a37A4 PHE 9 HB2 0.47 0.06 -0.12 -0.04 3.15 3.53 2a37A4 PHE 9 HB3 0.28 -0.02 -0.06 -0.04 3.06 3.22 2a37A4 PHE 9 HD2 0.20 0.01 -0.24 -0.04 7.28 7.21 2a37A4 PHE 9 HE2 0.11 -0.06 -0.30 -0.04 7.38 7.09 2a37A4 PHE 9 HZ 0.08 0.07 0.04 -0.04 7.32 7.47 2a37A4 SER 10 H 0.32 0.24 0.11 -0.55 8.46 8.58 2a37A4 SER 10 HA -0.38 0.12 1.03 -0.75 4.49 4.51 2a37A4 SER 10 HB2 0.05 0.01 0.09 -0.04 3.95 4.06 2a37A4 SER 10 HB3 -0.04 0.06 0.06 -0.04 3.93 3.96 2a37A4 ALA 11 H -0.42 0.25 0.17 -0.55 8.40 7.86 2a37A4 ALA 11 HA 0.34 -0.08 0.36 -0.75 4.34 4.21 2a37A4 ALA 11 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.35 2a37A4 THR 12 H 0.16 0.09 0.18 -0.55 8.28 8.16 2a37A4 THR 12 HA 0.04 0.26 0.88 -0.75 4.39 4.82 2a37A4 THR 12 HB 0.07 -0.05 0.09 -0.04 4.32 4.39 2a37A4 THR 12 HG23 0.02 -0.01 0.11 -0.04 1.22 1.30 2a37A4 ALA 13 H -0.01 0.14 -0.01 -0.55 8.40 7.98 2a37A4 ALA 13 HA -0.05 0.19 0.59 -0.75 4.34 4.32 2a37A4 ALA 13 HB3 -0.15 0.01 -0.04 -0.04 1.41 1.20 2a37A4 ASP 14 H -0.05 0.19 0.13 -0.55 8.40 8.12 2a37A4 ASP 14 HA -0.02 0.16 0.46 -0.75 4.63 4.47 2a37A4 ASP 14 HB2 -0.03 0.02 0.11 -0.04 2.71 2.78 2a37A4 ASP 14 HB3 -0.03 -0.03 0.06 -0.04 2.70 2.66 2a37A4 ASP 15 H -0.05 -0.00 -0.22 -0.55 8.40 7.58 2a37A4 ASP 15 HA -0.02 0.27 0.74 -0.75 4.63 4.87 2a37A4 ASP 15 HB2 -0.06 -0.06 0.07 -0.04 2.71 2.62 2a37A4 ASP 15 HB3 -0.04 -0.05 0.13 -0.04 2.70 2.69 2a37A4 GLU 16 H 0.00 0.30 -0.53 -0.55 8.60 7.83 2a37A4 GLU 16 HA 0.10 -0.11 0.89 -0.75 4.29 4.42 2a37A4 GLU 16 HB2 0.09 0.00 0.09 -0.04 2.09 2.23 2a37A4 GLU 16 HB3 0.44 0.21 0.09 -0.04 1.99 2.68 2a37A4 GLU 16 HG2 0.07 -0.01 -0.26 -0.04 2.34 2.10 2a37A4 GLU 16 HG3 -0.06 -0.14 -0.31 -0.04 2.34 1.79 2a37A4 LEU 17 H 0.31 0.47 -0.08 -0.55 8.37 8.53 2a37A4 LEU 17 HA -0.01 0.24 0.80 -0.75 4.35 4.62 2a37A4 LEU 17 HB2 0.03 -0.15 0.12 -0.04 1.64 1.61 2a37A4 LEU 17 HB3 0.04 0.03 -0.26 -0.04 1.64 1.40 2a37A4 LEU 17 HG 0.23 0.10 -0.23 -0.04 1.64 1.70 2a37A4 LEU 17 HD13 0.26 0.01 -0.33 -0.04 0.93 0.82 2a37A4 LEU 17 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 2a37A4 SER 18 H -0.01 0.27 0.15 -0.55 8.46 8.32 2a37A4 SER 18 HA -0.84 0.28 0.73 -0.75 4.49 3.91 2a37A4 SER 18 HB2 -0.10 -0.06 -0.04 -0.04 3.95 3.71 2a37A4 SER 18 HB3 -0.08 -0.01 0.04 -0.04 3.93 3.84 2a37A4 PHE 19 H 0.09 0.62 0.40 -0.55 8.34 8.89 2a37A4 PHE 19 HA 0.05 0.08 0.55 -0.75 4.62 4.54 2a37A4 PHE 19 HB2 0.26 -0.02 -0.49 -0.04 3.15 2.86 2a37A4 PHE 19 HB3 0.20 0.07 -0.11 -0.04 3.06 3.17 2a37A4 PHE 19 HD2 0.07 0.12 0.07 -0.04 7.28 7.51 2a37A4 PHE 19 HE2 0.03 -0.05 -0.37 -0.04 7.38 6.95 2a37A4 PHE 19 HZ 0.01 0.16 -0.29 -0.04 7.32 7.17 2a37A4 ARG 20 H -0.51 0.17 0.17 -0.55 8.46 7.73 2a37A4 ARG 20 HA -0.00 0.07 0.95 -0.75 4.34 4.61 2a37A4 ARG 20 HB2 -0.12 -0.04 -0.04 -0.04 1.90 1.66 2a37A4 ARG 20 HB3 -0.14 0.13 -0.08 -0.04 1.80 1.66 2a37A4 ARG 20 HG2 -0.04 0.07 0.03 -0.04 1.67 1.68 2a37A4 ARG 20 HG3 -0.02 -0.06 0.13 -0.04 1.67 1.68 2a37A4 ARG 20 HD2 -0.05 0.00 -0.05 -0.04 3.22 3.09 2a37A4 ARG 20 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 2a37A4 LYS 21 H -0.01 0.04 -0.11 -0.55 8.42 7.77 2a37A4 LYS 21 HA -0.03 0.14 -0.02 -0.75 4.32 3.66 2a37A4 LYS 21 HB2 -0.00 0.20 -0.19 -0.04 1.87 1.84 2a37A4 LYS 21 HB3 0.03 -0.12 0.04 -0.04 1.79 1.70 2a37A4 LYS 21 HG2 -0.04 0.08 -0.35 -0.04 1.46 1.11 2a37A4 LYS 21 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 2a37A4 LYS 21 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 2a37A4 LYS 21 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 2a37A4 LYS 21 HE2 -0.01 -0.10 0.04 -0.04 2.99 2.88 2a37A4 LYS 21 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2a37A4 GLY 22 H -0.04 0.74 0.27 -0.55 8.43 8.84 2a37A4 GLY 22 HA2 -0.02 0.01 0.37 -0.51 4.01 3.85 2a37A4 GLY 22 HA3 -0.04 0.10 0.70 -0.51 4.01 4.25 2a37A4 GLN 23 H -0.17 0.41 -0.16 -0.55 8.47 8.00 2a37A4 GLN 23 HA -0.08 0.13 0.58 -0.75 4.36 4.23 2a37A4 GLN 23 HB2 -1.71 -0.03 0.10 -0.04 2.15 0.47 2a37A4 GLN 23 HB3 -0.74 -0.05 0.14 -0.04 2.02 1.33 2a37A4 GLN 23 HG2 -0.28 0.04 -0.10 -0.04 2.40 2.02 2a37A4 GLN 23 HG3 -0.48 0.20 -0.03 -0.04 2.39 2.03 2a37A4 GLN 23 HE21 -0.15 -0.00 0.01 -0.04 6.97 6.79 2a37A4 GLN 23 HE22 -0.18 0.03 0.02 -0.04 7.69 7.52 2a37A4 ILE 24 H 0.18 0.14 0.19 -0.55 8.25 8.21 2a37A4 ILE 24 HA 0.23 0.20 1.17 -0.75 4.18 5.02 2a37A4 ILE 24 HB 0.27 0.04 0.08 -0.04 1.89 2.25 2a37A4 ILE 24 HG12 0.08 0.37 0.09 -0.04 1.49 1.98 2a37A4 ILE 24 HG13 -0.16 -0.13 0.02 -0.04 1.21 0.90 2a37A4 ILE 24 HG23 -0.22 -0.03 0.19 -0.04 0.93 0.83 2a37A4 ILE 24 HD13 -0.16 -0.02 -0.25 -0.04 0.88 0.41 2a37A4 LEU 25 H 0.18 0.19 0.06 -0.55 8.37 8.26 2a37A4 LEU 25 HA -0.37 0.19 0.77 -0.75 4.35 4.20 2a37A4 LEU 25 HB2 -0.08 -0.06 -0.15 -0.04 1.64 1.31 2a37A4 LEU 25 HB3 -0.16 0.00 -0.30 -0.04 1.64 1.14 2a37A4 LEU 25 HG -2.48 -0.05 -0.20 -0.04 1.64 -1.13 2a37A4 LEU 25 HD13 -0.09 -0.00 -0.26 -0.04 0.93 0.53 2a37A4 LEU 25 HD23 -0.63 0.01 -0.19 -0.04 0.89 0.03 2a37A4 LYS 26 H -0.12 0.44 0.30 -0.55 8.42 8.48 2a37A4 LYS 26 HA -0.02 0.09 0.83 -0.75 4.32 4.47 2a37A4 LYS 26 HB2 -0.05 -0.04 0.24 -0.04 1.87 1.98 2a37A4 LYS 26 HB3 -0.02 0.11 -0.04 -0.04 1.79 1.79 2a37A4 LYS 26 HG2 -0.06 -0.00 -0.02 -0.04 1.46 1.33 2a37A4 LYS 26 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 2a37A4 LYS 26 HD2 -0.01 0.03 0.18 -0.04 1.69 1.84 2a37A4 LYS 26 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.51 2a37A4 LYS 26 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2a37A4 LYS 26 HE3 0.01 0.10 -0.07 -0.04 2.99 2.98 2a37A4 ILE 27 H 0.01 0.29 0.07 -0.55 8.25 8.07 2a37A4 ILE 27 HA 0.03 0.11 0.48 -0.75 4.18 4.06 2a37A4 ILE 27 HB 0.05 0.07 -0.13 -0.04 1.89 1.84 2a37A4 ILE 27 HG12 0.09 -0.02 -0.32 -0.04 1.49 1.20 2a37A4 ILE 27 HG13 0.05 -0.00 -0.27 -0.04 1.21 0.94 2a37A4 ILE 27 HG23 0.11 0.00 -0.22 -0.04 0.93 0.78 2a37A4 ILE 27 HD13 0.11 0.01 -0.23 -0.04 0.88 0.73 2a37A4 LEU 28 H 0.00 0.32 0.33 -0.55 8.37 8.47 2a37A4 LEU 28 HA -0.01 0.20 0.85 -0.75 4.35 4.63 2a37A4 LEU 28 HB2 -0.02 -0.03 -0.08 -0.04 1.64 1.47 2a37A4 LEU 28 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 2a37A4 LEU 28 HG -0.01 0.10 0.06 -0.04 1.64 1.75 2a37A4 LEU 28 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.62 2a37A4 LEU 28 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.64 2a37A4 ASN 29 H -0.03 0.34 0.31 -0.55 8.53 8.60 2a37A4 ASN 29 HA -0.09 0.17 0.72 -0.75 4.76 4.82 2a37A4 ASN 29 HB2 -0.07 -0.11 0.07 -0.04 2.88 2.73 2a37A4 ASN 29 HB3 -0.04 0.18 -0.05 -0.04 2.79 2.83 2a37A4 ASN 29 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 2a37A4 ASN 29 HD22 -0.02 0.03 -0.07 -0.04 7.74 7.63 2a37A4 MET 30 H -0.22 0.25 0.16 -0.55 8.47 8.11 2a37A4 MET 30 HA -0.75 -0.00 0.80 -0.75 4.52 3.81 2a37A4 MET 30 HB2 -1.02 0.15 0.16 -0.04 2.15 1.40 2a37A4 MET 30 HB3 -1.24 -0.01 0.06 -0.04 2.03 0.80 2a37A4 MET 30 HG2 -0.21 0.07 -0.09 -0.04 2.63 2.36 2a37A4 MET 30 HG3 -0.21 0.00 -0.09 -0.04 2.56 2.22 2a37A4 MET 30 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.99 2a37A4 GLU 31 H -0.12 -0.03 -0.30 -0.55 8.60 7.61 2a37A4 GLU 31 HA -0.04 0.04 0.23 -0.75 4.29 3.76 2a37A4 GLU 31 HB2 0.01 -0.03 -0.40 -0.04 2.09 1.63 2a37A4 GLU 31 HB3 0.05 0.17 0.39 -0.04 1.99 2.56 2a37A4 GLU 31 HG2 -0.02 0.07 0.03 -0.04 2.34 2.38 2a37A4 GLU 31 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.25 2a37A4 ASP 32 H 0.03 0.14 0.17 -0.55 8.40 8.19 2a37A4 ASP 32 HA -0.00 0.27 1.01 -0.75 4.63 5.15 2a37A4 ASP 32 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 2a37A4 ASP 32 HB3 0.01 0.03 0.18 -0.04 2.70 2.88 2a37A4 ASP 33 H 0.05 0.39 -0.02 -0.55 8.40 8.26 2a37A4 ASP 33 HA 0.05 0.15 0.54 -0.75 4.63 4.62 2a37A4 ASP 33 HB2 0.13 0.01 -0.45 -0.04 2.71 2.37 2a37A4 ASP 33 HB3 0.17 -0.17 -0.05 -0.04 2.70 2.62 2a37A4 SER 34 H 0.05 0.17 0.15 -0.55 8.46 8.28 2a37A4 SER 34 HA 0.20 0.15 0.46 -0.75 4.49 4.54 2a37A4 SER 34 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 2a37A4 SER 34 HB3 0.03 0.05 0.02 -0.04 3.93 3.98 2a37A4 ASN 35 H 0.01 0.01 -0.23 -0.55 8.53 7.78 2a37A4 ASN 35 HA -0.26 0.21 0.78 -0.75 4.76 4.74 2a37A4 ASN 35 HB2 -0.19 0.00 0.04 -0.04 2.88 2.69 2a37A4 ASN 35 HB3 -0.39 0.01 0.01 -0.04 2.79 2.38 2a37A4 ASN 35 HD21 -0.51 0.01 -0.01 -0.04 7.03 6.48 2a37A4 ASN 35 HD22 -0.59 0.01 0.04 -0.04 7.74 7.16 2a37A4 TRP 36 H 0.18 0.38 -0.28 -0.55 7.97 7.70 2a37A4 TRP 36 HA 0.00 0.04 0.91 -0.75 4.62 4.82 2a37A4 TRP 36 HB2 0.01 -0.05 0.01 -0.04 3.23 3.16 2a37A4 TRP 36 HB3 -0.01 -0.00 -0.04 -0.04 3.23 3.13 2a37A4 TRP 36 HD1 -0.01 -0.05 -0.17 -0.04 7.22 6.95 2a37A4 TRP 36 HE1 -0.02 0.01 -0.08 -0.04 10.20 10.07 2a37A4 TRP 36 HE3 -0.13 0.09 -0.49 -0.04 7.59 7.02 2a37A4 TRP 36 HZ2 -0.04 0.02 -0.03 -0.04 7.44 7.35 2a37A4 TRP 36 HZ3 -0.16 0.01 -0.07 -0.04 7.13 6.86 2a37A4 TRP 36 HH2 -0.06 0.03 -0.01 -0.04 7.19 7.10 2a37A4 TYR 37 H 0.30 0.67 0.26 -0.55 8.29 8.97 2a37A4 TYR 37 HA 0.05 0.21 1.02 -0.75 4.56 5.09 2a37A4 TYR 37 HB2 -0.02 -0.03 -0.10 -0.04 3.06 2.88 2a37A4 TYR 37 HB3 -0.00 0.03 -0.18 -0.04 2.98 2.78 2a37A4 TYR 37 HD2 -0.00 -0.08 -0.54 -0.04 7.15 6.49 2a37A4 TYR 37 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.79 2a37A4 ARG 38 H -0.03 0.66 0.40 -0.55 8.46 8.94 2a37A4 ARG 38 HA 0.05 0.10 0.69 -0.75 4.34 4.43 2a37A4 ARG 38 HB2 -0.01 -0.10 -0.05 -0.04 1.90 1.70 2a37A4 ARG 38 HB3 -0.02 -0.07 0.18 -0.04 1.80 1.85 2a37A4 ARG 38 HG2 -0.01 -0.02 -0.15 -0.04 1.67 1.45 2a37A4 ARG 38 HG3 0.01 0.06 -0.19 -0.04 1.67 1.51 2a37A4 ARG 38 HD2 0.00 -0.01 -0.11 -0.04 3.22 3.06 2a37A4 ARG 38 HD3 -0.01 -0.06 -0.09 -0.04 3.22 3.02 2a37A4 ALA 39 H 0.03 0.52 0.22 -0.55 8.40 8.62 2a37A4 ALA 39 HA -0.01 0.24 0.94 -0.75 4.34 4.76 2a37A4 ALA 39 HB3 -0.04 -0.05 -0.28 -0.04 1.41 1.00 2a37A4 GLU 40 H -0.06 0.39 0.33 -0.55 8.60 8.71 2a37A4 GLU 40 HA -0.03 0.41 1.16 -0.75 4.29 5.08 2a37A4 GLU 40 HB2 -0.02 -0.07 -0.11 -0.04 2.09 1.85 2a37A4 GLU 40 HB3 -0.02 -0.00 -0.13 -0.04 1.99 1.80 2a37A4 GLU 40 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.31 2a37A4 GLU 40 HG3 -0.05 -0.10 0.19 -0.04 2.34 2.34 2a37A4 LEU 41 H -0.03 0.82 0.37 -0.55 8.37 9.00 2a37A4 LEU 41 HA -0.01 0.08 0.75 -0.75 4.35 4.42 2a37A4 LEU 41 HB2 0.24 -0.00 0.16 -0.04 1.64 1.99 2a37A4 LEU 41 HB3 -0.36 0.03 -0.18 -0.04 1.64 1.08 2a37A4 LEU 41 HG 0.05 -0.05 0.08 -0.04 1.64 1.68 2a37A4 LEU 41 HD13 0.38 0.05 0.03 -0.04 0.93 1.35 2a37A4 LEU 41 HD23 -0.04 0.11 -0.01 -0.04 0.89 0.91 2a37A4 ASP 42 H 0.06 0.21 0.19 -0.55 8.40 8.32 2a37A4 ASP 42 HA 0.04 0.05 0.36 -0.75 4.63 4.33 2a37A4 ASP 42 HB2 0.06 0.12 -0.25 -0.04 2.71 2.59 2a37A4 ASP 42 HB3 0.04 0.04 0.22 -0.04 2.70 2.95 2a37A4 GLY 43 H 0.01 -0.01 -0.47 -0.55 8.43 7.42 2a37A4 GLY 43 HA2 0.00 -0.01 0.24 -0.51 4.01 3.72 2a37A4 GLY 43 HA3 0.01 0.14 0.58 -0.51 4.01 4.24 2a37A4 LYS 44 H 0.01 0.46 -0.14 -0.55 8.42 8.20 2a37A4 LYS 44 HA 0.00 0.17 0.96 -0.75 4.32 4.70 2a37A4 LYS 44 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 2a37A4 LYS 44 HB3 0.01 0.02 0.03 -0.04 1.79 1.80 2a37A4 LYS 44 HG2 0.01 0.01 -0.43 -0.04 1.46 1.01 2a37A4 LYS 44 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.36 2a37A4 LYS 44 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2a37A4 LYS 44 HD3 0.01 0.03 -0.08 -0.04 1.68 1.60 2a37A4 LYS 44 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2a37A4 LYS 44 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2a37A4 GLU 45 H 0.00 0.21 0.16 -0.55 8.60 8.42 2a37A4 GLU 45 HA -0.00 0.29 1.12 -0.75 4.29 4.94 2a37A4 GLU 45 HB2 -0.00 0.01 -0.07 -0.04 2.09 1.99 2a37A4 GLU 45 HB3 -0.00 -0.03 -0.11 -0.04 1.99 1.80 2a37A4 GLU 45 HG2 -0.00 -0.03 0.16 -0.04 2.34 2.43 2a37A4 GLU 45 HG3 -0.00 0.00 -0.07 -0.04 2.34 2.22 2a37A4 GLY 46 H 0.02 0.67 0.35 -0.55 8.43 8.92 2a37A4 GLY 46 HA2 0.02 0.20 0.47 -0.51 4.01 4.20 2a37A4 GLY 46 HA3 0.06 -0.02 -0.04 -0.51 4.01 3.49 2a37A4 LEU 47 H 0.04 0.75 0.55 -0.55 8.37 9.17 2a37A4 LEU 47 HA 0.07 0.09 0.34 -0.75 4.35 4.09 2a37A4 LEU 47 HB2 -0.03 0.02 -0.06 -0.04 1.64 1.53 2a37A4 LEU 47 HB3 -0.01 -0.01 -0.16 -0.04 1.64 1.41 2a37A4 LEU 47 HG 0.03 0.00 -0.20 -0.04 1.64 1.43 2a37A4 LEU 47 HD13 -0.06 0.02 -0.06 -0.04 0.93 0.79 2a37A4 LEU 47 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 2a37A4 ILE 48 H 0.13 0.52 0.29 -0.55 8.25 8.64 2a37A4 ILE 48 HA -0.81 0.15 0.71 -0.75 4.18 3.48 2a37A4 ILE 48 HB -0.06 -0.03 -0.16 -0.04 1.89 1.59 2a37A4 ILE 48 HG12 0.23 -0.03 -0.28 -0.04 1.49 1.37 2a37A4 ILE 48 HG13 0.17 0.03 -0.84 -0.04 1.21 0.53 2a37A4 ILE 48 HG23 -0.68 0.01 -0.23 -0.04 0.93 -0.01 2a37A4 ILE 48 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 2a37A4 PRO 49 HA -0.34 0.15 0.62 -0.51 4.44 4.35 2a37A4 PRO 49 HB2 -0.60 -0.03 0.08 -0.04 2.28 1.69 2a37A4 PRO 49 HB3 -0.07 0.07 0.11 -0.04 2.02 2.08 2a37A4 PRO 49 HG2 -0.41 -0.01 0.09 -0.04 2.03 1.66 2a37A4 PRO 49 HG3 -0.20 0.10 0.05 -0.04 2.03 1.94 2a37A4 PRO 49 HD2 -1.79 0.12 0.05 -0.04 3.68 2.01 2a37A4 PRO 49 HD3 -1.28 0.14 0.05 -0.04 3.65 2.51 2a37A4 SER 50 H -0.39 0.44 0.21 -0.55 8.46 8.17 2a37A4 SER 50 HA -0.25 0.03 0.17 -0.75 4.49 3.69 2a37A4 SER 50 HB2 -0.42 0.05 -0.01 -0.04 3.95 3.53 2a37A4 SER 50 HB3 -0.13 -0.08 -0.41 -0.04 3.93 3.27 2a37A4 ASN 51 H -0.37 0.03 -0.53 -0.55 8.53 7.12 2a37A4 ASN 51 HA -0.10 0.13 0.42 -0.75 4.76 4.46 2a37A4 ASN 51 HB2 -0.28 -0.04 0.05 -0.04 2.88 2.57 2a37A4 ASN 51 HB3 -0.17 0.02 -0.08 -0.04 2.79 2.52 2a37A4 ASN 51 HD21 -0.15 -0.03 0.00 -0.04 7.03 6.81 2a37A4 ASN 51 HD22 -0.07 0.00 0.01 -0.04 7.74 7.65 2a37A4 TYR 52 H -0.06 0.58 -0.25 -0.55 8.29 8.01 2a37A4 TYR 52 HA 0.05 0.14 0.66 -0.75 4.56 4.65 2a37A4 TYR 52 HB2 -0.05 0.10 0.00 -0.04 3.06 3.07 2a37A4 TYR 52 HB3 0.12 -0.04 -0.08 -0.04 2.98 2.94 2a37A4 TYR 52 HD2 0.15 0.02 -0.25 -0.04 7.15 7.02 2a37A4 TYR 52 HE2 0.09 -0.03 0.01 -0.04 6.85 6.88 2a37A4 ILE 53 H -0.00 0.38 -0.34 -0.55 8.25 7.74 2a37A4 ILE 53 HA 0.05 -0.03 0.79 -0.75 4.18 4.23 2a37A4 ILE 53 HB 0.02 -0.04 -0.11 -0.04 1.89 1.71 2a37A4 ILE 53 HG12 -0.04 -0.04 -0.36 -0.04 1.49 1.01 2a37A4 ILE 53 HG13 -0.09 0.04 -0.21 -0.04 1.21 0.92 2a37A4 ILE 53 HG23 0.12 0.01 -0.27 -0.04 0.93 0.75 2a37A4 ILE 53 HD13 -0.15 -0.00 -0.35 -0.04 0.88 0.34 2a37A4 GLU 54 H 0.00 0.36 0.18 -0.55 8.60 8.59 2a37A4 GLU 54 HA -0.08 0.11 0.66 -0.75 4.29 4.22 2a37A4 GLU 54 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 2a37A4 GLU 54 HB3 -0.04 0.08 -0.20 -0.04 1.99 1.80 2a37A4 GLU 54 HG2 -0.00 0.06 0.09 -0.04 2.34 2.45 2a37A4 GLU 54 HG3 -0.01 0.08 -0.15 -0.04 2.34 2.22 2a37A4 MET 55 H -0.05 0.13 0.14 -0.55 8.47 8.15 2a37A4 MET 55 HA 0.02 0.04 0.51 -0.75 4.52 4.33 2a37A4 MET 55 HB2 -0.01 -0.06 0.17 -0.04 2.15 2.21 2a37A4 MET 55 HB3 0.01 0.05 0.02 -0.04 2.03 2.07 2a37A4 MET 55 HG2 0.05 0.03 0.02 -0.04 2.63 2.68 2a37A4 MET 55 HG3 0.06 -0.06 -0.01 -0.04 2.56 2.52 2a37A4 MET 55 HE3 0.06 -0.00 -0.03 -0.04 2.10 2.09 2a37A4 LYS 56 H 0.03 0.84 0.61 -0.55 8.42 9.35 2a37A4 LYS 56 HA 0.02 0.11 0.56 -0.75 4.32 4.26 2a37A4 LYS 56 HB2 0.05 -0.11 -0.03 -0.04 1.87 1.74 2a37A4 LYS 56 HB3 0.04 -0.09 0.17 -0.04 1.79 1.87 2a37A4 LYS 56 HG2 0.02 0.06 -1.00 -0.04 1.46 0.49 2a37A4 LYS 56 HG3 0.03 -0.04 -0.11 -0.04 1.46 1.30 2a37A4 LYS 56 HD2 0.01 -0.06 0.15 -0.04 1.69 1.75 2a37A4 LYS 56 HD3 0.00 0.12 0.06 -0.04 1.68 1.82 2a37A4 LYS 56 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2a37A4 LYS 56 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 2a37A4 ASN 57 H 0.05 0.07 0.09 -0.55 8.53 8.20 2a37A4 ASN 57 HA 0.06 0.14 0.61 -0.75 4.76 4.82 2a37A4 ASN 57 HB2 0.04 -0.03 0.12 -0.04 2.88 2.97 2a37A4 ASN 57 HB3 0.03 0.11 -0.08 -0.04 2.79 2.81 2a37A4 ASN 57 HD21 0.02 -0.03 -0.49 -0.04 7.03 6.50 2a37A4 ASN 57 HD22 0.01 -0.00 -0.14 -0.04 7.74 7.56 2a37A4 HIS 58 H 0.12 -0.06 0.01 -0.55 8.41 7.93 2a37A4 HIS 58 HA 0.03 0.07 0.26 -0.75 4.63 4.24 2a37A4 HIS 58 HB2 0.04 -0.02 -0.12 -0.04 3.26 3.12 2a37A4 HIS 58 HB3 0.03 0.23 0.13 -0.04 3.20 3.54 2a37A4 HIS 58 HD2 0.03 0.04 0.07 -0.04 6.97 7.06 2a37A4 HIS 58 HE1 0.04 -0.00 0.04 -0.04 7.75 7.78 2a37A4 ASP 59 H -0.87 0.05 0.10 -0.55 8.40 7.14 2a37A4 ASP 59 HA -0.31 0.03 0.21 -0.75 4.63 3.80 2a37A4 ASP 59 HB2 -0.06 0.21 -0.39 -0.04 2.71 2.43 2a37A4 ASP 59 HB3 -0.08 -0.02 0.07 -0.04 2.70 2.63