============================================================================= 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 3.812 4.705 10.317 -99.200 -91.000 PHE 9 1.000 -0.195 5.536 2.188 -99.200 -91.000 PHE 19 1.000 -4.945 0.624 3.591 -99.200 -91.000 TRP 36 1.040 7.321 7.160 -3.014 -99.200 -91.000 TRP6 36 1.020 5.752 7.594 -1.305 -99.200 -91.000 TYR 37 0.840 6.838 -1.921 -3.526 -99.200 -91.000 TYR 52 0.840 5.186 5.642 6.687 -99.200 -91.000 HIS 58 0.900 0.046 -14.981 6.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a37A3 MET 1 HA -0.02 -0.01 0.14 -0.75 4.52 3.89 2a37A3 MET 1 HB2 0.00 -0.03 0.04 -0.04 2.15 2.11 2a37A3 MET 1 HB3 -0.00 -0.00 0.03 -0.04 2.03 2.01 2a37A3 MET 1 HG2 -0.02 0.05 0.06 -0.04 2.63 2.68 2a37A3 MET 1 HG3 -0.01 -0.03 0.03 -0.04 2.56 2.50 2a37A3 MET 1 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 2a37A3 GLU 2 H 0.01 0.27 0.12 -0.55 8.60 8.45 2a37A3 GLU 2 HA 0.03 0.15 1.11 -0.75 4.29 4.82 2a37A3 GLU 2 HB2 0.04 -0.17 0.07 -0.04 2.09 2.00 2a37A3 GLU 2 HB3 0.05 0.06 0.06 -0.04 1.99 2.11 2a37A3 GLU 2 HG2 0.03 0.08 -0.16 -0.04 2.34 2.25 2a37A3 GLU 2 HG3 0.03 -0.00 -0.12 -0.04 2.34 2.20 2a37A3 ALA 3 H 0.06 0.53 0.31 -0.55 8.40 8.75 2a37A3 ALA 3 HA 0.06 0.19 0.61 -0.75 4.34 4.44 2a37A3 ALA 3 HB3 0.06 -0.01 -0.14 -0.04 1.41 1.28 2a37A3 ILE 4 H 0.08 0.60 0.27 -0.55 8.25 8.66 2a37A3 ILE 4 HA 0.19 0.14 1.01 -0.75 4.18 4.77 2a37A3 ILE 4 HB 0.08 -0.01 -0.03 -0.04 1.89 1.89 2a37A3 ILE 4 HG12 0.10 0.13 -0.49 -0.04 1.49 1.19 2a37A3 ILE 4 HG13 0.08 0.02 -0.20 -0.04 1.21 1.07 2a37A3 ILE 4 HG23 0.08 0.05 -0.09 -0.04 0.93 0.92 2a37A3 ILE 4 HD13 0.08 -0.00 -0.09 -0.04 0.88 0.83 2a37A3 ALA 5 H 0.22 0.38 0.16 -0.55 8.40 8.61 2a37A3 ALA 5 HA 0.17 0.17 0.56 -0.75 4.34 4.49 2a37A3 ALA 5 HB3 0.24 0.03 -0.18 -0.04 1.41 1.46 2a37A3 LYS 6 H 0.09 0.36 0.14 -0.55 8.42 8.45 2a37A3 LYS 6 HA 0.05 0.09 0.61 -0.75 4.32 4.32 2a37A3 LYS 6 HB2 0.04 -0.03 0.04 -0.04 1.87 1.88 2a37A3 LYS 6 HB3 0.04 0.02 -0.03 -0.04 1.79 1.79 2a37A3 LYS 6 HG2 0.04 0.06 -0.17 -0.04 1.46 1.35 2a37A3 LYS 6 HG3 0.07 -0.02 -0.19 -0.04 1.46 1.28 2a37A3 LYS 6 HD2 0.09 0.02 -0.09 -0.04 1.69 1.68 2a37A3 LYS 6 HD3 0.06 -0.07 -0.32 -0.04 1.68 1.31 2a37A3 LYS 6 HE2 0.03 0.13 0.01 -0.04 2.99 3.13 2a37A3 LYS 6 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.91 2a37A3 HIS 7 H 0.07 0.35 -0.01 -0.55 8.41 8.27 2a37A3 HIS 7 HA -0.04 0.02 0.67 -0.75 4.63 4.53 2a37A3 HIS 7 HB2 -0.12 0.04 0.06 -0.04 3.26 3.20 2a37A3 HIS 7 HB3 -0.15 -0.01 -0.12 -0.04 3.20 2.88 2a37A3 HIS 7 HD2 -0.69 -0.00 -0.05 -0.04 6.97 6.19 2a37A3 HIS 7 HE1 -0.18 -0.11 -0.03 -0.04 7.75 7.39 2a37A3 ASP 8 H 0.18 0.07 0.14 -0.55 8.40 8.24 2a37A3 ASP 8 HA 0.07 -0.00 0.40 -0.75 4.63 4.35 2a37A3 ASP 8 HB2 0.10 0.05 0.03 -0.04 2.71 2.85 2a37A3 ASP 8 HB3 0.06 -0.06 0.24 -0.04 2.70 2.90 2a37A3 PHE 9 H 0.15 0.93 0.40 -0.55 8.34 9.26 2a37A3 PHE 9 HA 0.34 0.14 0.91 -0.75 4.62 5.25 2a37A3 PHE 9 HB2 0.16 0.02 0.06 -0.04 3.15 3.36 2a37A3 PHE 9 HB3 0.19 0.05 -0.11 -0.04 3.06 3.14 2a37A3 PHE 9 HD2 0.17 0.04 -0.37 -0.04 7.28 7.08 2a37A3 PHE 9 HE2 0.07 0.03 -0.30 -0.04 7.38 7.15 2a37A3 PHE 9 HZ 0.06 -0.03 -0.36 -0.04 7.32 6.95 2a37A3 SER 10 H 0.32 0.24 0.14 -0.55 8.46 8.61 2a37A3 SER 10 HA -0.21 0.12 1.06 -0.75 4.49 4.70 2a37A3 SER 10 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 2a37A3 SER 10 HB3 0.05 -0.05 -0.03 -0.04 3.93 3.85 2a37A3 ALA 11 H -0.03 0.29 0.23 -0.55 8.40 8.34 2a37A3 ALA 11 HA 0.34 -0.11 0.37 -0.75 4.34 4.20 2a37A3 ALA 11 HB3 0.06 0.02 -0.01 -0.04 1.41 1.45 2a37A3 THR 12 H 0.09 0.08 0.18 -0.55 8.28 8.08 2a37A3 THR 12 HA 0.07 0.26 0.87 -0.75 4.39 4.84 2a37A3 THR 12 HB 0.33 -0.05 0.11 -0.04 4.32 4.67 2a37A3 THR 12 HG23 0.13 -0.01 0.08 -0.04 1.22 1.38 2a37A3 ALA 13 H -0.11 0.15 -0.03 -0.55 8.40 7.87 2a37A3 ALA 13 HA -0.09 0.19 0.59 -0.75 4.34 4.28 2a37A3 ALA 13 HB3 -0.29 0.01 -0.03 -0.04 1.41 1.06 2a37A3 ASP 14 H -0.09 0.19 0.13 -0.55 8.40 8.08 2a37A3 ASP 14 HA -0.05 0.17 0.47 -0.75 4.63 4.47 2a37A3 ASP 14 HB2 -0.06 -0.04 0.08 -0.04 2.71 2.65 2a37A3 ASP 14 HB3 -0.04 0.07 0.05 -0.04 2.70 2.73 2a37A3 ASP 15 H -0.14 0.00 -0.19 -0.55 8.40 7.52 2a37A3 ASP 15 HA -0.07 0.26 0.71 -0.75 4.63 4.78 2a37A3 ASP 15 HB2 -0.10 -0.00 0.17 -0.04 2.71 2.73 2a37A3 ASP 15 HB3 -0.09 0.03 0.05 -0.04 2.70 2.65 2a37A3 GLU 16 H -0.11 0.29 -0.58 -0.55 8.60 7.65 2a37A3 GLU 16 HA -0.04 -0.10 0.93 -0.75 4.29 4.31 2a37A3 GLU 16 HB2 -0.14 0.01 0.08 -0.04 2.09 2.00 2a37A3 GLU 16 HB3 0.14 0.17 0.05 -0.04 1.99 2.31 2a37A3 GLU 16 HG2 -0.56 0.03 -0.30 -0.04 2.34 1.47 2a37A3 GLU 16 HG3 -0.56 -0.03 -0.31 -0.04 2.34 1.40 2a37A3 LEU 17 H 0.34 0.74 0.06 -0.55 8.37 8.96 2a37A3 LEU 17 HA 0.05 0.24 0.88 -0.75 4.35 4.77 2a37A3 LEU 17 HB2 0.14 -0.04 -0.18 -0.04 1.64 1.52 2a37A3 LEU 17 HB3 0.24 -0.00 0.03 -0.04 1.64 1.87 2a37A3 LEU 17 HG 0.02 0.04 -0.01 -0.04 1.64 1.66 2a37A3 LEU 17 HD13 0.01 0.04 -0.48 -0.04 0.93 0.47 2a37A3 LEU 17 HD23 0.01 -0.07 0.07 -0.04 0.89 0.85 2a37A3 SER 18 H -0.09 0.29 0.16 -0.55 8.46 8.28 2a37A3 SER 18 HA -1.87 0.24 0.71 -0.75 4.49 2.81 2a37A3 SER 18 HB2 -0.16 -0.04 -0.01 -0.04 3.95 3.70 2a37A3 SER 18 HB3 -0.31 0.06 0.23 -0.04 3.93 3.87 2a37A3 PHE 19 H -0.53 0.77 0.41 -0.55 8.34 8.43 2a37A3 PHE 19 HA -0.04 0.09 0.51 -0.75 4.62 4.42 2a37A3 PHE 19 HB2 0.39 0.00 -0.48 -0.04 3.15 3.02 2a37A3 PHE 19 HB3 0.32 0.01 -0.15 -0.04 3.06 3.20 2a37A3 PHE 19 HD2 0.10 0.08 0.04 -0.04 7.28 7.45 2a37A3 PHE 19 HE2 0.06 -0.02 -0.26 -0.04 7.38 7.12 2a37A3 PHE 19 HZ 0.06 0.16 -0.43 -0.04 7.32 7.06 2a37A3 ARG 20 H -0.53 0.21 0.15 -0.55 8.46 7.73 2a37A3 ARG 20 HA -0.00 0.06 0.94 -0.75 4.34 4.59 2a37A3 ARG 20 HB2 -0.05 0.01 0.13 -0.04 1.90 1.94 2a37A3 ARG 20 HB3 -0.08 0.01 -0.11 -0.04 1.80 1.58 2a37A3 ARG 20 HG2 -0.14 0.23 -0.26 -0.04 1.67 1.45 2a37A3 ARG 20 HG3 -0.10 0.03 -0.04 -0.04 1.67 1.51 2a37A3 ARG 20 HD2 -0.56 -0.11 0.11 -0.04 3.22 2.62 2a37A3 ARG 20 HD3 -0.26 0.05 -0.03 -0.04 3.22 2.93 2a37A3 LYS 21 H -0.00 0.05 0.11 -0.55 8.42 8.02 2a37A3 LYS 21 HA 0.01 0.27 0.22 -0.75 4.32 4.07 2a37A3 LYS 21 HB2 0.02 0.18 -0.03 -0.04 1.87 2.00 2a37A3 LYS 21 HB3 0.04 -0.16 0.03 -0.04 1.79 1.66 2a37A3 LYS 21 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 2a37A3 LYS 21 HG3 -0.01 -0.10 0.11 -0.04 1.46 1.41 2a37A3 LYS 21 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 2a37A3 LYS 21 HD3 -0.02 0.04 -0.55 -0.04 1.68 1.11 2a37A3 LYS 21 HE2 0.01 0.10 -0.03 -0.04 2.99 3.03 2a37A3 LYS 21 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2a37A3 GLY 22 H -0.00 0.52 0.26 -0.55 8.43 8.65 2a37A3 GLY 22 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 2a37A3 GLY 22 HA3 -0.04 0.13 0.73 -0.51 4.01 4.32 2a37A3 GLN 23 H -0.19 0.35 -0.21 -0.55 8.47 7.87 2a37A3 GLN 23 HA -0.11 0.11 0.56 -0.75 4.36 4.17 2a37A3 GLN 23 HB2 -0.67 0.07 0.09 -0.04 2.15 1.60 2a37A3 GLN 23 HB3 -1.80 -0.06 -0.01 -0.04 2.02 0.11 2a37A3 GLN 23 HG2 -0.66 -0.02 0.03 -0.04 2.40 1.71 2a37A3 GLN 23 HG3 -0.06 -0.10 0.14 -0.04 2.39 2.33 2a37A3 GLN 23 HE21 -0.08 0.02 -0.01 -0.04 6.97 6.86 2a37A3 GLN 23 HE22 -0.13 -0.02 0.01 -0.04 7.69 7.50 2a37A3 ILE 24 H 0.14 0.13 0.18 -0.55 8.25 8.15 2a37A3 ILE 24 HA 0.22 0.25 1.09 -0.75 4.18 4.99 2a37A3 ILE 24 HB 0.10 0.03 0.06 -0.04 1.89 2.04 2a37A3 ILE 24 HG12 0.08 -0.06 -0.04 -0.04 1.49 1.44 2a37A3 ILE 24 HG13 0.12 0.15 -0.13 -0.04 1.21 1.31 2a37A3 ILE 24 HG23 0.12 -0.02 0.17 -0.04 0.93 1.16 2a37A3 ILE 24 HD13 0.08 -0.02 -0.03 -0.04 0.88 0.87 2a37A3 LEU 25 H 0.30 0.37 0.20 -0.55 8.37 8.69 2a37A3 LEU 25 HA -0.15 0.15 0.81 -0.75 4.35 4.41 2a37A3 LEU 25 HB2 -0.22 0.01 -0.19 -0.04 1.64 1.20 2a37A3 LEU 25 HB3 -0.84 -0.02 -0.12 -0.04 1.64 0.62 2a37A3 LEU 25 HG 0.12 0.13 -0.23 -0.04 1.64 1.62 2a37A3 LEU 25 HD13 0.02 -0.00 -0.32 -0.04 0.93 0.59 2a37A3 LEU 25 HD23 0.41 0.00 -0.23 -0.04 0.89 1.02 2a37A3 LYS 26 H -0.06 0.45 0.30 -0.55 8.42 8.56 2a37A3 LYS 26 HA 0.01 0.14 0.84 -0.75 4.32 4.55 2a37A3 LYS 26 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 2a37A3 LYS 26 HB3 -0.01 -0.11 0.20 -0.04 1.79 1.83 2a37A3 LYS 26 HG2 -0.00 -0.06 -0.09 -0.04 1.46 1.26 2a37A3 LYS 26 HG3 -0.00 0.23 -0.04 -0.04 1.46 1.60 2a37A3 LYS 26 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2a37A3 LYS 26 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.59 2a37A3 LYS 26 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 2a37A3 LYS 26 HE3 0.00 0.10 -0.02 -0.04 2.99 3.03 2a37A3 ILE 27 H -0.00 0.49 0.25 -0.55 8.25 8.44 2a37A3 ILE 27 HA -0.03 0.09 0.61 -0.75 4.18 4.10 2a37A3 ILE 27 HB -0.03 0.06 -0.09 -0.04 1.89 1.79 2a37A3 ILE 27 HG12 0.02 -0.03 -0.30 -0.04 1.49 1.14 2a37A3 ILE 27 HG13 0.01 -0.02 -0.22 -0.04 1.21 0.94 2a37A3 ILE 27 HG23 -0.10 -0.01 -0.28 -0.04 0.93 0.50 2a37A3 ILE 27 HD13 0.02 -0.01 -0.46 -0.04 0.88 0.39 2a37A3 LEU 28 H -0.04 0.37 0.35 -0.55 8.37 8.52 2a37A3 LEU 28 HA -0.03 0.20 0.86 -0.75 4.35 4.63 2a37A3 LEU 28 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.58 2a37A3 LEU 28 HB3 -0.02 -0.01 0.00 -0.04 1.64 1.57 2a37A3 LEU 28 HG -0.02 0.01 -0.29 -0.04 1.64 1.30 2a37A3 LEU 28 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.73 2a37A3 LEU 28 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.79 2a37A3 ASN 29 H -0.05 0.36 0.26 -0.55 8.53 8.55 2a37A3 ASN 29 HA -0.08 0.18 0.74 -0.75 4.76 4.84 2a37A3 ASN 29 HB2 -0.04 -0.15 0.01 -0.04 2.88 2.67 2a37A3 ASN 29 HB3 -0.04 0.15 0.06 -0.04 2.79 2.92 2a37A3 ASN 29 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 2a37A3 ASN 29 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 2a37A3 MET 30 H -0.17 0.28 0.13 -0.55 8.47 8.15 2a37A3 MET 30 HA -0.58 0.08 0.81 -0.75 4.52 4.08 2a37A3 MET 30 HB2 -1.29 -0.00 0.11 -0.04 2.15 0.93 2a37A3 MET 30 HB3 -0.72 0.06 -0.00 -0.04 2.03 1.32 2a37A3 MET 30 HG2 -0.19 -0.01 0.03 -0.04 2.63 2.42 2a37A3 MET 30 HG3 -0.17 -0.01 -0.26 -0.04 2.56 2.08 2a37A3 MET 30 HE3 -0.09 0.01 -0.03 -0.04 2.10 1.95 2a37A3 GLU 31 H -0.07 0.03 -0.21 -0.55 8.60 7.80 2a37A3 GLU 31 HA 0.01 0.07 0.26 -0.75 4.29 3.88 2a37A3 GLU 31 HB2 0.15 0.28 0.51 -0.04 2.09 2.98 2a37A3 GLU 31 HB3 0.08 -0.05 0.20 -0.04 1.99 2.19 2a37A3 GLU 31 HG2 0.12 -0.15 -0.52 -0.04 2.34 1.75 2a37A3 GLU 31 HG3 0.18 0.09 -0.19 -0.04 2.34 2.38 2a37A3 ASP 32 H 0.07 0.15 0.16 -0.55 8.40 8.23 2a37A3 ASP 32 HA 0.02 0.25 0.87 -0.75 4.63 5.01 2a37A3 ASP 32 HB2 0.04 -0.06 0.05 -0.04 2.71 2.70 2a37A3 ASP 32 HB3 0.03 0.05 0.07 -0.04 2.70 2.82 2a37A3 ASP 33 H 0.09 0.17 -0.30 -0.55 8.40 7.81 2a37A3 ASP 33 HA 0.18 0.04 0.27 -0.75 4.63 4.37 2a37A3 ASP 33 HB2 0.04 0.38 0.47 -0.04 2.71 3.56 2a37A3 ASP 33 HB3 0.06 -0.03 0.16 -0.04 2.70 2.85 2a37A3 SER 34 H 0.25 0.19 0.08 -0.55 8.46 8.43 2a37A3 SER 34 HA 0.01 0.23 0.60 -0.75 4.49 4.58 2a37A3 SER 34 HB2 0.02 -0.04 0.17 -0.04 3.95 4.06 2a37A3 SER 34 HB3 0.05 0.17 -0.31 -0.04 3.93 3.81 2a37A3 ASN 35 H -0.04 0.14 0.15 -0.55 8.53 8.22 2a37A3 ASN 35 HA -0.34 0.16 0.65 -0.75 4.76 4.47 2a37A3 ASN 35 HB2 -0.17 0.02 0.14 -0.04 2.88 2.83 2a37A3 ASN 35 HB3 -0.56 0.01 0.00 -0.04 2.79 2.20 2a37A3 ASN 35 HD21 -0.81 -0.04 0.02 -0.04 7.03 6.16 2a37A3 ASN 35 HD22 -0.38 0.03 0.04 -0.04 7.74 7.39 2a37A3 TRP 36 H 0.09 0.05 -0.02 -0.55 7.97 7.54 2a37A3 TRP 36 HA -0.14 0.29 1.04 -0.75 4.62 5.05 2a37A3 TRP 36 HB2 -0.02 -0.04 0.06 -0.04 3.23 3.19 2a37A3 TRP 36 HB3 -0.04 0.03 -0.08 -0.04 3.23 3.10 2a37A3 TRP 36 HD1 -0.04 -0.02 -0.05 -0.04 7.22 7.07 2a37A3 TRP 36 HE1 -0.05 0.04 -0.07 -0.04 10.20 10.08 2a37A3 TRP 36 HE3 -0.17 0.05 -0.43 -0.04 7.59 7.00 2a37A3 TRP 36 HZ2 -0.07 0.05 -0.06 -0.04 7.44 7.33 2a37A3 TRP 36 HZ3 -0.23 0.05 -0.27 -0.04 7.13 6.64 2a37A3 TRP 36 HH2 -0.09 0.05 -0.03 -0.04 7.19 7.07 2a37A3 TYR 37 H 0.20 0.48 0.28 -0.55 8.29 8.70 2a37A3 TYR 37 HA 0.04 0.17 0.81 -0.75 4.56 4.83 2a37A3 TYR 37 HB2 -0.05 0.03 -0.04 -0.04 3.06 2.97 2a37A3 TYR 37 HB3 -0.02 0.05 -0.10 -0.04 2.98 2.88 2a37A3 TYR 37 HD2 -0.01 0.14 -0.20 -0.04 7.15 7.03 2a37A3 TYR 37 HE2 -0.02 -0.11 -0.02 -0.04 6.85 6.65 2a37A3 ARG 38 H 0.03 0.57 0.33 -0.55 8.46 8.85 2a37A3 ARG 38 HA 0.05 0.15 0.79 -0.75 4.34 4.57 2a37A3 ARG 38 HB2 0.00 0.05 0.13 -0.04 1.90 2.03 2a37A3 ARG 38 HB3 -0.01 -0.05 -0.05 -0.04 1.80 1.66 2a37A3 ARG 38 HG2 0.03 -0.03 -0.22 -0.04 1.67 1.41 2a37A3 ARG 38 HG3 0.00 -0.02 -0.09 -0.04 1.67 1.52 2a37A3 ARG 38 HD2 0.00 0.03 -0.12 -0.04 3.22 3.10 2a37A3 ARG 38 HD3 -0.01 0.03 -0.11 -0.04 3.22 3.10 2a37A3 ALA 39 H 0.01 0.50 0.21 -0.55 8.40 8.58 2a37A3 ALA 39 HA -0.02 0.15 1.06 -0.75 4.34 4.77 2a37A3 ALA 39 HB3 -0.05 -0.00 -0.31 -0.04 1.41 1.00 2a37A3 GLU 40 H -0.04 0.67 0.37 -0.55 8.60 9.05 2a37A3 GLU 40 HA -0.03 0.43 1.05 -0.75 4.29 4.98 2a37A3 GLU 40 HB2 -0.02 -0.02 -0.08 -0.04 2.09 1.93 2a37A3 GLU 40 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 2a37A3 GLU 40 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.13 2a37A3 GLU 40 HG3 -0.01 0.02 -0.25 -0.04 2.34 2.07 2a37A3 LEU 41 H -0.03 0.82 0.34 -0.55 8.37 8.96 2a37A3 LEU 41 HA 0.00 0.09 0.83 -0.75 4.35 4.52 2a37A3 LEU 41 HB2 -0.18 0.05 0.11 -0.04 1.64 1.58 2a37A3 LEU 41 HB3 -0.19 0.02 -0.12 -0.04 1.64 1.32 2a37A3 LEU 41 HG 0.06 -0.01 -0.13 -0.04 1.64 1.52 2a37A3 LEU 41 HD13 0.31 -0.03 -0.01 -0.04 0.93 1.16 2a37A3 LEU 41 HD23 0.09 -0.04 0.05 -0.04 0.89 0.95 2a37A3 ASP 42 H 0.06 0.21 0.18 -0.55 8.40 8.30 2a37A3 ASP 42 HA 0.04 0.05 0.35 -0.75 4.63 4.32 2a37A3 ASP 42 HB2 0.04 0.03 0.19 -0.04 2.71 2.92 2a37A3 ASP 42 HB3 0.07 -0.02 0.01 -0.04 2.70 2.72 2a37A3 GLY 43 H 0.02 -0.01 -0.45 -0.55 8.43 7.45 2a37A3 GLY 43 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 2a37A3 GLY 43 HA3 0.01 0.14 0.57 -0.51 4.01 4.22 2a37A3 LYS 44 H 0.01 0.41 -0.16 -0.55 8.42 8.12 2a37A3 LYS 44 HA 0.00 0.16 0.96 -0.75 4.32 4.69 2a37A3 LYS 44 HB2 0.01 0.03 -0.07 -0.04 1.87 1.80 2a37A3 LYS 44 HB3 0.01 0.05 0.10 -0.04 1.79 1.91 2a37A3 LYS 44 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.36 2a37A3 LYS 44 HG3 0.00 0.10 -0.22 -0.04 1.46 1.31 2a37A3 LYS 44 HD2 0.00 0.01 0.18 -0.04 1.69 1.84 2a37A3 LYS 44 HD3 0.00 -0.03 0.04 -0.04 1.68 1.66 2a37A3 LYS 44 HE2 -0.00 -0.03 0.06 -0.04 2.99 2.97 2a37A3 LYS 44 HE3 -0.00 0.43 0.13 -0.04 2.99 3.50 2a37A3 GLU 45 H -0.00 0.18 0.18 -0.55 8.60 8.40 2a37A3 GLU 45 HA -0.01 0.36 1.08 -0.75 4.29 4.97 2a37A3 GLU 45 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.05 2a37A3 GLU 45 HB3 -0.01 -0.03 -0.06 -0.04 1.99 1.86 2a37A3 GLU 45 HG2 -0.01 -0.02 0.16 -0.04 2.34 2.44 2a37A3 GLU 45 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.24 2a37A3 GLY 46 H 0.01 0.49 0.32 -0.55 8.43 8.70 2a37A3 GLY 46 HA2 -0.00 0.11 0.30 -0.51 4.01 3.91 2a37A3 GLY 46 HA3 0.04 0.08 0.14 -0.51 4.01 3.76 2a37A3 LEU 47 H -0.02 0.56 0.45 -0.55 8.37 8.82 2a37A3 LEU 47 HA 0.08 0.29 0.48 -0.75 4.35 4.44 2a37A3 LEU 47 HB2 -0.20 0.07 0.02 -0.04 1.64 1.49 2a37A3 LEU 47 HB3 -0.01 -0.06 -0.11 -0.04 1.64 1.42 2a37A3 LEU 47 HG -0.07 -0.07 -0.14 -0.04 1.64 1.32 2a37A3 LEU 47 HD13 0.14 -0.02 -0.47 -0.04 0.93 0.53 2a37A3 LEU 47 HD23 -0.09 0.02 -0.04 -0.04 0.89 0.74 2a37A3 ILE 48 H 0.19 0.49 0.34 -0.55 8.25 8.72 2a37A3 ILE 48 HA -0.79 0.16 0.71 -0.75 4.18 3.51 2a37A3 ILE 48 HB -0.18 -0.05 -0.15 -0.04 1.89 1.47 2a37A3 ILE 48 HG12 -0.05 0.04 -0.33 -0.04 1.49 1.10 2a37A3 ILE 48 HG13 -0.03 0.05 -0.38 -0.04 1.21 0.82 2a37A3 ILE 48 HG23 -0.91 0.03 -0.25 -0.04 0.93 -0.25 2a37A3 ILE 48 HD13 -0.07 -0.01 -0.27 -0.04 0.88 0.49 2a37A3 PRO 49 HA -1.42 0.11 0.56 -0.51 4.44 3.18 2a37A3 PRO 49 HB2 -1.02 -0.04 0.09 -0.04 2.28 1.27 2a37A3 PRO 49 HB3 -1.05 0.05 0.10 -0.04 2.02 1.08 2a37A3 PRO 49 HG2 -0.78 0.03 0.11 -0.04 2.03 1.36 2a37A3 PRO 49 HG3 -0.60 0.10 0.05 -0.04 2.03 1.54 2a37A3 PRO 49 HD2 -1.72 0.13 0.05 -0.04 3.68 2.10 2a37A3 PRO 49 HD3 -0.19 0.13 0.01 -0.04 3.65 3.55 2a37A3 SER 50 H -0.69 0.69 0.47 -0.55 8.46 8.39 2a37A3 SER 50 HA -0.38 0.02 0.26 -0.75 4.49 3.65 2a37A3 SER 50 HB2 -0.64 0.16 0.08 -0.04 3.95 3.51 2a37A3 SER 50 HB3 -0.43 -0.06 0.12 -0.04 3.93 3.53 2a37A3 ASN 51 H -0.33 0.01 -0.42 -0.55 8.53 7.25 2a37A3 ASN 51 HA -0.05 0.14 0.48 -0.75 4.76 4.58 2a37A3 ASN 51 HB2 0.17 0.02 -0.04 -0.04 2.88 2.98 2a37A3 ASN 51 HB3 0.05 0.03 0.09 -0.04 2.79 2.92 2a37A3 ASN 51 HD21 -0.04 0.03 0.02 -0.04 7.03 7.00 2a37A3 ASN 51 HD22 -0.12 -0.02 0.01 -0.04 7.74 7.57 2a37A3 TYR 52 H -0.03 0.49 -0.21 -0.55 8.29 8.00 2a37A3 TYR 52 HA -0.06 0.12 0.73 -0.75 4.56 4.59 2a37A3 TYR 52 HB2 -0.18 0.01 0.05 -0.04 3.06 2.90 2a37A3 TYR 52 HB3 -0.18 0.29 0.14 -0.04 2.98 3.18 2a37A3 TYR 52 HD2 -0.09 -0.12 -0.14 -0.04 7.15 6.76 2a37A3 TYR 52 HE2 0.06 -0.06 0.02 -0.04 6.85 6.83 2a37A3 ILE 53 H -0.00 0.33 -0.43 -0.55 8.25 7.60 2a37A3 ILE 53 HA 0.08 0.04 0.82 -0.75 4.18 4.37 2a37A3 ILE 53 HB 0.03 -0.02 -0.31 -0.04 1.89 1.55 2a37A3 ILE 53 HG12 0.08 -0.03 -0.06 -0.04 1.49 1.44 2a37A3 ILE 53 HG13 0.06 -0.06 -0.26 -0.04 1.21 0.91 2a37A3 ILE 53 HG23 -0.10 -0.01 -0.25 -0.04 0.93 0.54 2a37A3 ILE 53 HD13 0.06 0.02 -0.38 -0.04 0.88 0.54 2a37A3 GLU 54 H 0.06 0.39 0.25 -0.55 8.60 8.75 2a37A3 GLU 54 HA 0.02 0.13 0.77 -0.75 4.29 4.45 2a37A3 GLU 54 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 2a37A3 GLU 54 HB3 0.02 0.06 -0.01 -0.04 1.99 2.01 2a37A3 GLU 54 HG2 0.04 -0.06 -0.11 -0.04 2.34 2.17 2a37A3 GLU 54 HG3 0.05 0.23 0.17 -0.04 2.34 2.75 2a37A3 MET 55 H 0.02 0.08 0.15 -0.55 8.47 8.17 2a37A3 MET 55 HA 0.03 0.08 0.36 -0.75 4.52 4.24 2a37A3 MET 55 HB2 0.00 -0.02 0.18 -0.04 2.15 2.27 2a37A3 MET 55 HB3 -0.02 0.06 0.06 -0.04 2.03 2.09 2a37A3 MET 55 HG2 -0.00 -0.03 0.14 -0.04 2.63 2.69 2a37A3 MET 55 HG3 0.02 0.01 0.07 -0.04 2.56 2.63 2a37A3 MET 55 HE3 0.02 -0.00 0.03 -0.04 2.10 2.10 2a37A3 LYS 56 H -0.01 0.15 0.15 -0.55 8.42 8.16 2a37A3 LYS 56 HA -0.05 0.07 0.42 -0.75 4.32 4.01 2a37A3 LYS 56 HB2 0.04 0.05 -0.38 -0.04 1.87 1.54 2a37A3 LYS 56 HB3 0.04 0.01 -0.16 -0.04 1.79 1.63 2a37A3 LYS 56 HG2 0.08 0.07 -0.05 -0.04 1.46 1.52 2a37A3 LYS 56 HG3 0.09 0.01 -0.15 -0.04 1.46 1.36 2a37A3 LYS 56 HD2 0.11 0.00 -0.16 -0.04 1.69 1.60 2a37A3 LYS 56 HD3 0.19 0.01 -0.08 -0.04 1.68 1.76 2a37A3 LYS 56 HE2 0.22 0.01 -0.09 -0.04 2.99 3.09 2a37A3 LYS 56 HE3 0.12 0.00 -0.08 -0.04 2.99 2.99 2a37A3 ASN 57 H 0.05 0.17 0.02 -0.55 8.53 8.23 2a37A3 ASN 57 HA 0.05 0.05 0.38 -0.75 4.76 4.48 2a37A3 ASN 57 HB2 -0.01 0.27 0.18 -0.04 2.88 3.28 2a37A3 ASN 57 HB3 0.01 -0.03 -0.04 -0.04 2.79 2.70 2a37A3 ASN 57 HD21 0.01 0.13 0.06 -0.04 7.03 7.20 2a37A3 ASN 57 HD22 0.03 0.01 0.08 -0.04 7.74 7.81 2a37A3 HIS 58 H -0.11 0.41 -0.29 -0.55 8.41 7.88 2a37A3 HIS 58 HA 0.01 -0.05 0.30 -0.75 4.63 4.14 2a37A3 HIS 58 HB2 0.01 0.09 -0.42 -0.04 3.26 2.90 2a37A3 HIS 58 HB3 0.01 0.02 0.14 -0.04 3.20 3.33 2a37A3 HIS 58 HD2 0.01 -0.00 -0.03 -0.04 6.97 6.90 2a37A3 HIS 58 HE1 0.02 0.01 -0.05 -0.04 7.75 7.68 2a37A3 ASP 59 H 0.01 0.04 -0.02 -0.55 8.40 7.89 2a37A3 ASP 59 HA 0.02 0.02 0.16 -0.75 4.63 4.08 2a37A3 ASP 59 HB2 0.06 0.24 -0.28 -0.04 2.71 2.69 2a37A3 ASP 59 HB3 0.03 0.00 0.09 -0.04 2.70 2.78