============================================================================= 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 4.895 1.071 11.698 -99.200 -91.000 PHE 9 1.000 0.245 5.994 2.112 -99.200 -91.000 PHE 19 1.000 -4.251 0.453 3.296 -99.200 -91.000 TRP 36 1.040 8.625 6.397 -2.977 -99.200 -91.000 TRP6 36 1.020 7.183 7.221 -1.300 -99.200 -91.000 TYR 37 0.840 6.557 -2.346 -3.065 -99.200 -91.000 TYR 52 0.840 5.384 5.068 6.753 -99.200 -91.000 HIS 58 0.900 -3.273 -13.825 6.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a37A6 MET 1 HA 0.00 -0.09 0.19 -0.75 4.52 3.86 2a37A6 MET 1 HB2 -0.01 0.17 0.20 -0.04 2.15 2.48 2a37A6 MET 1 HB3 -0.01 -0.07 0.06 -0.04 2.03 1.97 2a37A6 MET 1 HG2 -0.01 -0.04 0.05 -0.04 2.63 2.60 2a37A6 MET 1 HG3 -0.01 0.04 0.05 -0.04 2.56 2.60 2a37A6 MET 1 HE3 -0.04 0.02 -0.05 -0.04 2.10 1.99 2a37A6 GLU 2 H 0.01 0.04 0.11 -0.55 8.60 8.21 2a37A6 GLU 2 HA 0.01 0.16 0.95 -0.75 4.29 4.66 2a37A6 GLU 2 HB2 0.03 0.00 0.08 -0.04 2.09 2.17 2a37A6 GLU 2 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.93 2a37A6 GLU 2 HG2 0.04 0.15 0.08 -0.04 2.34 2.57 2a37A6 GLU 2 HG3 0.04 -0.05 0.01 -0.04 2.34 2.31 2a37A6 ALA 3 H 0.00 0.56 0.30 -0.55 8.40 8.72 2a37A6 ALA 3 HA -0.02 -0.05 0.81 -0.75 4.34 4.33 2a37A6 ALA 3 HB3 -0.03 0.01 -0.26 -0.04 1.41 1.10 2a37A6 ILE 4 H -0.02 0.71 0.24 -0.55 8.25 8.63 2a37A6 ILE 4 HA 0.08 0.20 1.08 -0.75 4.18 4.79 2a37A6 ILE 4 HB 0.03 -0.03 -0.13 -0.04 1.89 1.72 2a37A6 ILE 4 HG12 0.06 -0.05 -0.14 -0.04 1.49 1.32 2a37A6 ILE 4 HG13 0.13 0.47 -0.02 -0.04 1.21 1.75 2a37A6 ILE 4 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2a37A6 ILE 4 HD13 0.08 0.01 -0.10 -0.04 0.88 0.82 2a37A6 ALA 5 H 0.20 0.54 0.22 -0.55 8.40 8.81 2a37A6 ALA 5 HA 0.07 0.13 0.59 -0.75 4.34 4.37 2a37A6 ALA 5 HB3 0.37 0.06 -0.01 -0.04 1.41 1.78 2a37A6 LYS 6 H -0.02 0.41 0.24 -0.55 8.42 8.49 2a37A6 LYS 6 HA -0.18 0.10 0.62 -0.75 4.32 4.10 2a37A6 LYS 6 HB2 -0.46 0.03 -0.07 -0.04 1.87 1.32 2a37A6 LYS 6 HB3 -0.32 -0.03 0.06 -0.04 1.79 1.46 2a37A6 LYS 6 HG2 -0.10 -0.02 -0.11 -0.04 1.46 1.18 2a37A6 LYS 6 HG3 -0.08 0.04 -0.05 -0.04 1.46 1.33 2a37A6 LYS 6 HD2 -0.06 -0.02 -0.68 -0.04 1.69 0.89 2a37A6 LYS 6 HD3 -0.03 0.01 -0.33 -0.04 1.68 1.28 2a37A6 LYS 6 HE2 -0.06 -0.07 -0.11 -0.04 2.99 2.71 2a37A6 LYS 6 HE3 -0.05 0.08 -0.08 -0.04 2.99 2.91 2a37A6 HIS 7 H 0.05 0.26 0.02 -0.55 8.41 8.19 2a37A6 HIS 7 HA 0.05 0.11 0.58 -0.75 4.63 4.62 2a37A6 HIS 7 HB2 -0.14 0.06 0.01 -0.04 3.26 3.15 2a37A6 HIS 7 HB3 -0.02 -0.08 0.19 -0.04 3.20 3.25 2a37A6 HIS 7 HD2 -0.26 0.07 -0.09 -0.04 6.97 6.65 2a37A6 HIS 7 HE1 -0.06 -0.04 -0.00 -0.04 7.75 7.61 2a37A6 ASP 8 H 0.26 0.12 0.17 -0.55 8.40 8.40 2a37A6 ASP 8 HA 0.23 0.10 0.81 -0.75 4.63 5.02 2a37A6 ASP 8 HB2 0.17 0.01 0.14 -0.04 2.71 2.99 2a37A6 ASP 8 HB3 0.12 0.05 0.11 -0.04 2.70 2.94 2a37A6 PHE 9 H 0.22 0.88 0.42 -0.55 8.34 9.31 2a37A6 PHE 9 HA -0.04 0.14 0.89 -0.75 4.62 4.86 2a37A6 PHE 9 HB2 -0.27 0.03 -0.03 -0.04 3.15 2.84 2a37A6 PHE 9 HB3 0.14 0.05 -0.14 -0.04 3.06 3.07 2a37A6 PHE 9 HD2 0.07 0.06 -0.27 -0.04 7.28 7.09 2a37A6 PHE 9 HE2 0.11 -0.04 -0.36 -0.04 7.38 7.04 2a37A6 PHE 9 HZ 0.08 0.04 -0.18 -0.04 7.32 7.22 2a37A6 SER 10 H 0.06 0.25 0.13 -0.55 8.46 8.35 2a37A6 SER 10 HA -0.49 0.10 1.00 -0.75 4.49 4.35 2a37A6 SER 10 HB2 -0.09 -0.02 -0.06 -0.04 3.95 3.74 2a37A6 SER 10 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 2a37A6 ALA 11 H -0.27 0.25 0.22 -0.55 8.40 8.05 2a37A6 ALA 11 HA 0.40 -0.09 0.39 -0.75 4.34 4.28 2a37A6 ALA 11 HB3 0.06 0.04 0.03 -0.04 1.41 1.50 2a37A6 THR 12 H 0.11 0.09 0.19 -0.55 8.28 8.12 2a37A6 THR 12 HA 0.03 0.25 0.87 -0.75 4.39 4.79 2a37A6 THR 12 HB 0.15 -0.05 0.11 -0.04 4.32 4.49 2a37A6 THR 12 HG23 0.06 -0.01 0.12 -0.04 1.22 1.34 2a37A6 ALA 13 H -0.03 0.15 -0.03 -0.55 8.40 7.95 2a37A6 ALA 13 HA -0.06 0.19 0.59 -0.75 4.34 4.30 2a37A6 ALA 13 HB3 -0.19 0.02 -0.04 -0.04 1.41 1.15 2a37A6 ASP 14 H -0.06 0.19 0.13 -0.55 8.40 8.12 2a37A6 ASP 14 HA -0.02 0.17 0.47 -0.75 4.63 4.49 2a37A6 ASP 14 HB2 -0.04 -0.04 0.15 -0.04 2.71 2.74 2a37A6 ASP 14 HB3 -0.03 0.05 -0.07 -0.04 2.70 2.61 2a37A6 ASP 15 H -0.07 0.00 -0.20 -0.55 8.40 7.58 2a37A6 ASP 15 HA -0.02 0.24 0.70 -0.75 4.63 4.80 2a37A6 ASP 15 HB2 -0.04 0.02 0.14 -0.04 2.71 2.78 2a37A6 ASP 15 HB3 -0.05 0.01 0.03 -0.04 2.70 2.65 2a37A6 GLU 16 H -0.01 0.28 -0.56 -0.55 8.60 7.76 2a37A6 GLU 16 HA 0.08 -0.06 0.99 -0.75 4.29 4.54 2a37A6 GLU 16 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 2a37A6 GLU 16 HB3 0.28 0.17 0.12 -0.04 1.99 2.51 2a37A6 GLU 16 HG2 -0.13 0.02 -0.28 -0.04 2.34 1.92 2a37A6 GLU 16 HG3 -0.24 -0.11 -0.11 -0.04 2.34 1.84 2a37A6 LEU 17 H 0.40 0.91 0.31 -0.55 8.37 9.43 2a37A6 LEU 17 HA 0.09 0.26 0.95 -0.75 4.35 4.90 2a37A6 LEU 17 HB2 0.24 -0.07 -0.09 -0.04 1.64 1.69 2a37A6 LEU 17 HB3 0.25 -0.14 0.11 -0.04 1.64 1.82 2a37A6 LEU 17 HG 0.10 0.08 -0.16 -0.04 1.64 1.62 2a37A6 LEU 17 HD13 0.13 -0.04 -0.38 -0.04 0.93 0.60 2a37A6 LEU 17 HD23 0.06 -0.00 0.04 -0.04 0.89 0.94 2a37A6 SER 18 H 0.10 0.29 0.15 -0.55 8.46 8.46 2a37A6 SER 18 HA -1.42 0.16 0.72 -0.75 4.49 3.19 2a37A6 SER 18 HB2 -0.26 0.05 0.13 -0.04 3.95 3.82 2a37A6 SER 18 HB3 -0.27 -0.01 -0.01 -0.04 3.93 3.60 2a37A6 PHE 19 H -0.33 0.79 0.36 -0.55 8.34 8.60 2a37A6 PHE 19 HA 0.04 0.06 0.57 -0.75 4.62 4.54 2a37A6 PHE 19 HB2 0.49 -0.05 -0.50 -0.04 3.15 3.06 2a37A6 PHE 19 HB3 0.35 0.04 -0.13 -0.04 3.06 3.27 2a37A6 PHE 19 HD2 0.14 0.15 -0.05 -0.04 7.28 7.47 2a37A6 PHE 19 HE2 0.07 0.07 -0.36 -0.04 7.38 7.12 2a37A6 PHE 19 HZ 0.06 0.14 -1.12 -0.04 7.32 6.35 2a37A6 ARG 20 H -0.27 0.16 0.16 -0.55 8.46 7.95 2a37A6 ARG 20 HA 0.11 0.09 1.00 -0.75 4.34 4.78 2a37A6 ARG 20 HB2 -0.05 -0.00 -0.03 -0.04 1.90 1.78 2a37A6 ARG 20 HB3 -0.09 0.01 0.03 -0.04 1.80 1.71 2a37A6 ARG 20 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.62 2a37A6 ARG 20 HG3 0.02 0.23 -0.06 -0.04 1.67 1.82 2a37A6 ARG 20 HD2 0.03 0.04 0.04 -0.04 3.22 3.29 2a37A6 ARG 20 HD3 0.06 -0.17 0.12 -0.04 3.22 3.19 2a37A6 LYS 21 H 0.10 0.04 -0.02 -0.55 8.42 7.99 2a37A6 LYS 21 HA 0.10 0.18 0.16 -0.75 4.32 4.00 2a37A6 LYS 21 HB2 0.08 -0.10 -0.21 -0.04 1.87 1.59 2a37A6 LYS 21 HB3 0.05 -0.06 0.03 -0.04 1.79 1.77 2a37A6 LYS 21 HG2 -0.00 0.10 -0.13 -0.04 1.46 1.39 2a37A6 LYS 21 HG3 -0.02 0.11 -0.10 -0.04 1.46 1.41 2a37A6 LYS 21 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.58 2a37A6 LYS 21 HD3 0.02 -0.07 -0.17 -0.04 1.68 1.42 2a37A6 LYS 21 HE2 0.01 -0.04 -0.12 -0.04 2.99 2.80 2a37A6 LYS 21 HE3 0.01 0.06 -0.35 -0.04 2.99 2.67 2a37A6 GLY 22 H 0.07 0.59 0.25 -0.55 8.43 8.80 2a37A6 GLY 22 HA2 0.04 0.01 0.38 -0.51 4.01 3.93 2a37A6 GLY 22 HA3 0.03 0.12 0.74 -0.51 4.01 4.40 2a37A6 GLN 23 H 0.10 0.36 -0.23 -0.55 8.47 8.16 2a37A6 GLN 23 HA 0.05 0.11 0.57 -0.75 4.36 4.34 2a37A6 GLN 23 HB2 -0.37 0.00 0.09 -0.04 2.15 1.84 2a37A6 GLN 23 HB3 -0.29 -0.03 0.11 -0.04 2.02 1.76 2a37A6 GLN 23 HG2 -0.10 0.11 -0.14 -0.04 2.40 2.23 2a37A6 GLN 23 HG3 -0.38 -0.11 0.03 -0.04 2.39 1.90 2a37A6 GLN 23 HE21 -0.01 -0.04 -0.41 -0.04 6.97 6.47 2a37A6 GLN 23 HE22 -0.03 0.00 -0.09 -0.04 7.69 7.54 2a37A6 ILE 24 H 0.18 0.12 0.19 -0.55 8.25 8.20 2a37A6 ILE 24 HA 0.21 0.25 1.22 -0.75 4.18 5.10 2a37A6 ILE 24 HB 0.13 -0.04 0.11 -0.04 1.89 2.05 2a37A6 ILE 24 HG12 0.10 -0.09 0.18 -0.04 1.49 1.65 2a37A6 ILE 24 HG13 0.09 0.01 0.05 -0.04 1.21 1.33 2a37A6 ILE 24 HG23 0.09 0.03 0.05 -0.04 0.93 1.06 2a37A6 ILE 24 HD13 0.10 0.03 -0.09 -0.04 0.88 0.88 2a37A6 LEU 25 H -0.01 0.30 0.16 -0.55 8.37 8.27 2a37A6 LEU 25 HA 0.14 0.21 0.80 -0.75 4.35 4.74 2a37A6 LEU 25 HB2 -0.37 -0.02 -0.19 -0.04 1.64 1.02 2a37A6 LEU 25 HB3 -1.98 -0.01 -0.14 -0.04 1.64 -0.53 2a37A6 LEU 25 HG -0.25 0.07 -0.19 -0.04 1.64 1.23 2a37A6 LEU 25 HD13 -0.14 -0.02 -0.38 -0.04 0.93 0.35 2a37A6 LEU 25 HD23 -0.71 -0.00 -0.27 -0.04 0.89 -0.14 2a37A6 LYS 26 H 0.05 0.43 0.29 -0.55 8.42 8.64 2a37A6 LYS 26 HA 0.02 0.17 0.89 -0.75 4.32 4.64 2a37A6 LYS 26 HB2 0.05 0.03 0.06 -0.04 1.87 1.96 2a37A6 LYS 26 HB3 0.04 -0.10 0.22 -0.04 1.79 1.91 2a37A6 LYS 26 HG2 0.03 -0.05 -0.07 -0.04 1.46 1.32 2a37A6 LYS 26 HG3 0.02 0.03 -0.43 -0.04 1.46 1.04 2a37A6 LYS 26 HD2 0.01 0.11 -0.09 -0.04 1.69 1.68 2a37A6 LYS 26 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 2a37A6 LYS 26 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 2a37A6 LYS 26 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.88 2a37A6 ILE 27 H 0.00 0.48 0.28 -0.55 8.25 8.46 2a37A6 ILE 27 HA -0.01 0.17 0.64 -0.75 4.18 4.23 2a37A6 ILE 27 HB -0.02 0.13 0.08 -0.04 1.89 2.04 2a37A6 ILE 27 HG12 0.10 -0.06 -0.21 -0.04 1.49 1.28 2a37A6 ILE 27 HG13 0.00 -0.07 -0.21 -0.04 1.21 0.90 2a37A6 ILE 27 HG23 -0.09 -0.04 -0.19 -0.04 0.93 0.57 2a37A6 ILE 27 HD13 0.03 0.02 -0.38 -0.04 0.88 0.51 2a37A6 LEU 28 H -0.02 0.49 0.41 -0.55 8.37 8.71 2a37A6 LEU 28 HA -0.02 0.20 0.86 -0.75 4.35 4.64 2a37A6 LEU 28 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 2a37A6 LEU 28 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 2a37A6 LEU 28 HG 0.01 0.03 -0.35 -0.04 1.64 1.29 2a37A6 LEU 28 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 2a37A6 LEU 28 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 2a37A6 ASN 29 H -0.05 0.28 0.31 -0.55 8.53 8.52 2a37A6 ASN 29 HA -0.09 0.17 0.72 -0.75 4.76 4.81 2a37A6 ASN 29 HB2 -0.04 -0.16 0.01 -0.04 2.88 2.65 2a37A6 ASN 29 HB3 -0.04 0.15 0.04 -0.04 2.79 2.91 2a37A6 ASN 29 HD21 -0.01 -0.04 -0.08 -0.04 7.03 6.86 2a37A6 ASN 29 HD22 -0.00 0.04 -0.06 -0.04 7.74 7.68 2a37A6 MET 30 H -0.16 0.22 0.16 -0.55 8.47 8.15 2a37A6 MET 30 HA -0.48 0.03 0.77 -0.75 4.52 4.08 2a37A6 MET 30 HB2 -0.85 0.04 0.10 -0.04 2.15 1.40 2a37A6 MET 30 HB3 -0.42 -0.03 0.06 -0.04 2.03 1.60 2a37A6 MET 30 HG2 -0.07 0.09 -0.40 -0.04 2.63 2.21 2a37A6 MET 30 HG3 -0.04 0.02 -0.25 -0.04 2.56 2.25 2a37A6 MET 30 HE3 0.00 -0.01 -0.14 -0.04 2.10 1.91 2a37A6 GLU 31 H -0.05 -0.04 -0.19 -0.55 8.60 7.78 2a37A6 GLU 31 HA 0.00 0.03 0.23 -0.75 4.29 3.80 2a37A6 GLU 31 HB2 0.07 0.02 -0.43 -0.04 2.09 1.72 2a37A6 GLU 31 HB3 0.11 0.14 0.43 -0.04 1.99 2.63 2a37A6 GLU 31 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2a37A6 GLU 31 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 2a37A6 ASP 32 H 0.06 0.16 0.18 -0.55 8.40 8.25 2a37A6 ASP 32 HA 0.03 0.26 1.01 -0.75 4.63 5.17 2a37A6 ASP 32 HB2 0.03 0.01 0.19 -0.04 2.71 2.90 2a37A6 ASP 32 HB3 0.02 0.01 0.00 -0.04 2.70 2.70 2a37A6 ASP 33 H 0.10 0.40 -0.04 -0.55 8.40 8.31 2a37A6 ASP 33 HA 0.07 0.15 0.53 -0.75 4.63 4.62 2a37A6 ASP 33 HB2 0.10 -0.13 0.12 -0.04 2.71 2.76 2a37A6 ASP 33 HB3 0.10 0.24 -0.10 -0.04 2.70 2.90 2a37A6 SER 34 H 0.08 0.16 0.15 -0.55 8.46 8.30 2a37A6 SER 34 HA 0.27 0.15 0.46 -0.75 4.49 4.61 2a37A6 SER 34 HB2 0.05 0.04 0.05 -0.04 3.95 4.05 2a37A6 SER 34 HB3 0.07 0.03 0.09 -0.04 3.93 4.07 2a37A6 ASN 35 H 0.05 0.03 -0.20 -0.55 8.53 7.86 2a37A6 ASN 35 HA -0.25 0.19 0.76 -0.75 4.76 4.71 2a37A6 ASN 35 HB2 -0.08 -0.03 0.07 -0.04 2.88 2.80 2a37A6 ASN 35 HB3 -0.41 0.02 0.01 -0.04 2.79 2.37 2a37A6 ASN 35 HD21 -0.58 -0.08 0.20 -0.04 7.03 6.52 2a37A6 ASN 35 HD22 -0.26 0.03 0.06 -0.04 7.74 7.52 2a37A6 TRP 36 H 0.20 0.34 -0.28 -0.55 7.97 7.68 2a37A6 TRP 36 HA -0.04 0.03 0.94 -0.75 4.62 4.79 2a37A6 TRP 36 HB2 0.03 -0.07 0.04 -0.04 3.23 3.19 2a37A6 TRP 36 HB3 0.01 0.06 -0.00 -0.04 3.23 3.26 2a37A6 TRP 36 HD1 0.01 -0.06 -0.16 -0.04 7.22 6.97 2a37A6 TRP 36 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 2a37A6 TRP 36 HE3 -0.10 0.26 -0.23 -0.04 7.59 7.48 2a37A6 TRP 36 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.38 2a37A6 TRP 36 HZ3 -0.16 -0.02 -0.23 -0.04 7.13 6.67 2a37A6 TRP 36 HH2 -0.05 0.02 -0.02 -0.04 7.19 7.10 2a37A6 TYR 37 H 0.27 0.49 0.23 -0.55 8.29 8.73 2a37A6 TYR 37 HA 0.05 0.28 0.99 -0.75 4.56 5.13 2a37A6 TYR 37 HB2 -0.04 -0.03 -0.14 -0.04 3.06 2.80 2a37A6 TYR 37 HB3 -0.02 0.01 -0.06 -0.04 2.98 2.86 2a37A6 TYR 37 HD2 -0.01 0.15 -0.49 -0.04 7.15 6.75 2a37A6 TYR 37 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 2a37A6 ARG 38 H 0.03 0.46 0.33 -0.55 8.46 8.73 2a37A6 ARG 38 HA 0.07 0.18 1.24 -0.75 4.34 5.08 2a37A6 ARG 38 HB2 0.03 -0.04 -0.05 -0.04 1.90 1.80 2a37A6 ARG 38 HB3 -0.01 0.12 0.27 -0.04 1.80 2.15 2a37A6 ARG 38 HG2 0.00 -0.12 -0.03 -0.04 1.67 1.49 2a37A6 ARG 38 HG3 0.03 0.11 -0.19 -0.04 1.67 1.58 2a37A6 ARG 38 HD2 0.03 0.10 -0.06 -0.04 3.22 3.25 2a37A6 ARG 38 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.07 2a37A6 ALA 39 H 0.06 0.52 0.22 -0.55 8.40 8.65 2a37A6 ALA 39 HA 0.02 0.39 1.05 -0.75 4.34 5.05 2a37A6 ALA 39 HB3 -0.03 -0.05 -0.35 -0.04 1.41 0.94 2a37A6 GLU 40 H 0.04 0.45 0.34 -0.55 8.60 8.89 2a37A6 GLU 40 HA 0.08 0.31 1.07 -0.75 4.29 5.01 2a37A6 GLU 40 HB2 0.05 -0.02 -0.06 -0.04 2.09 2.01 2a37A6 GLU 40 HB3 0.05 -0.01 0.12 -0.04 1.99 2.12 2a37A6 GLU 40 HG2 0.07 -0.07 -0.40 -0.04 2.34 1.90 2a37A6 GLU 40 HG3 0.05 0.01 -0.33 -0.04 2.34 2.02 2a37A6 LEU 41 H 0.12 1.05 0.34 -0.55 8.37 9.33 2a37A6 LEU 41 HA 0.18 0.07 0.77 -0.75 4.35 4.61 2a37A6 LEU 41 HB2 0.66 0.05 -0.01 -0.04 1.64 2.30 2a37A6 LEU 41 HB3 0.30 0.03 -0.02 -0.04 1.64 1.90 2a37A6 LEU 41 HG 0.04 0.01 -0.23 -0.04 1.64 1.42 2a37A6 LEU 41 HD13 -0.39 -0.01 0.03 -0.04 0.93 0.52 2a37A6 LEU 41 HD23 0.04 0.04 0.00 -0.04 0.89 0.93 2a37A6 ASP 42 H 0.07 0.19 0.17 -0.55 8.40 8.29 2a37A6 ASP 42 HA 0.03 0.05 0.36 -0.75 4.63 4.31 2a37A6 ASP 42 HB2 0.00 -0.03 -0.08 -0.04 2.71 2.56 2a37A6 ASP 42 HB3 0.02 0.14 0.10 -0.04 2.70 2.92 2a37A6 GLY 43 H 0.05 0.05 -0.18 -0.55 8.43 7.80 2a37A6 GLY 43 HA2 0.03 -0.01 0.25 -0.51 4.01 3.77 2a37A6 GLY 43 HA3 0.02 0.09 0.41 -0.51 4.01 4.02 2a37A6 LYS 44 H 0.05 0.25 -0.61 -0.55 8.42 7.56 2a37A6 LYS 44 HA 0.03 0.13 0.94 -0.75 4.32 4.67 2a37A6 LYS 44 HB2 0.03 0.09 0.01 -0.04 1.87 1.97 2a37A6 LYS 44 HB3 0.06 -0.03 0.03 -0.04 1.79 1.80 2a37A6 LYS 44 HG2 0.03 -0.03 0.14 -0.04 1.46 1.56 2a37A6 LYS 44 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2a37A6 LYS 44 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.66 2a37A6 LYS 44 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 2a37A6 LYS 44 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2a37A6 LYS 44 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 2a37A6 GLU 45 H 0.04 0.15 0.17 -0.55 8.60 8.41 2a37A6 GLU 45 HA 0.06 0.20 0.98 -0.75 4.29 4.78 2a37A6 GLU 45 HB2 0.03 -0.00 0.08 -0.04 2.09 2.16 2a37A6 GLU 45 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 2a37A6 GLU 45 HG2 0.03 0.01 -0.08 -0.04 2.34 2.25 2a37A6 GLU 45 HG3 0.04 -0.03 -0.23 -0.04 2.34 2.08 2a37A6 GLY 46 H 0.06 0.35 0.26 -0.55 8.43 8.56 2a37A6 GLY 46 HA2 0.05 0.09 0.15 -0.51 4.01 3.80 2a37A6 GLY 46 HA3 0.10 0.07 0.41 -0.51 4.01 4.08 2a37A6 LEU 47 H 0.10 0.07 0.26 -0.55 8.37 8.26 2a37A6 LEU 47 HA 0.08 0.24 1.19 -0.75 4.35 5.11 2a37A6 LEU 47 HB2 0.00 0.35 0.22 -0.04 1.64 2.18 2a37A6 LEU 47 HB3 0.02 -0.08 -0.05 -0.04 1.64 1.49 2a37A6 LEU 47 HG 0.07 0.19 -0.04 -0.04 1.64 1.83 2a37A6 LEU 47 HD13 0.00 0.02 -0.08 -0.04 0.93 0.83 2a37A6 LEU 47 HD23 -0.07 -0.04 -0.12 -0.04 0.89 0.62 2a37A6 ILE 48 H 0.10 0.81 0.27 -0.55 8.25 8.88 2a37A6 ILE 48 HA -0.79 0.17 0.72 -0.75 4.18 3.53 2a37A6 ILE 48 HB -0.70 0.09 -0.19 -0.04 1.89 1.05 2a37A6 ILE 48 HG12 -0.01 -0.03 -0.40 -0.04 1.49 1.02 2a37A6 ILE 48 HG13 -0.11 -0.08 -0.51 -0.04 1.21 0.47 2a37A6 ILE 48 HG23 0.10 -0.02 -0.53 -0.04 0.93 0.43 2a37A6 ILE 48 HD13 -0.14 0.02 -0.38 -0.04 0.88 0.34 2a37A6 PRO 49 HA -0.73 0.14 0.66 -0.51 4.44 4.00 2a37A6 PRO 49 HB2 -0.43 -0.01 0.03 -0.04 2.28 1.82 2a37A6 PRO 49 HB3 -0.38 0.06 0.07 -0.04 2.02 1.73 2a37A6 PRO 49 HG2 -0.65 0.02 0.04 -0.04 2.03 1.40 2a37A6 PRO 49 HG3 -0.50 0.08 0.01 -0.04 2.03 1.58 2a37A6 PRO 49 HD2 -1.30 0.12 0.00 -0.04 3.68 2.46 2a37A6 PRO 49 HD3 -1.89 0.14 0.03 -0.04 3.65 1.90 2a37A6 SER 50 H -0.55 0.43 0.18 -0.55 8.46 7.97 2a37A6 SER 50 HA -0.48 0.03 0.18 -0.75 4.49 3.47 2a37A6 SER 50 HB2 -0.69 0.07 -0.02 -0.04 3.95 3.27 2a37A6 SER 50 HB3 -0.48 -0.07 -0.46 -0.04 3.93 2.87 2a37A6 ASN 51 H -0.28 0.11 -0.18 -0.55 8.53 7.64 2a37A6 ASN 51 HA -0.14 0.12 0.36 -0.75 4.76 4.34 2a37A6 ASN 51 HB2 -0.05 -0.02 0.01 -0.04 2.88 2.78 2a37A6 ASN 51 HB3 -0.12 0.03 0.08 -0.04 2.79 2.74 2a37A6 ASN 51 HD21 -0.12 -0.01 0.00 -0.04 7.03 6.86 2a37A6 ASN 51 HD22 -0.12 0.05 0.04 -0.04 7.74 7.66 2a37A6 TYR 52 H 0.07 0.38 -0.64 -0.55 8.29 7.55 2a37A6 TYR 52 HA 0.08 0.11 0.62 -0.75 4.56 4.61 2a37A6 TYR 52 HB2 -0.13 0.20 -0.00 -0.04 3.06 3.09 2a37A6 TYR 52 HB3 0.07 -0.05 -0.04 -0.04 2.98 2.93 2a37A6 TYR 52 HD2 0.02 -0.06 -0.29 -0.04 7.15 6.78 2a37A6 TYR 52 HE2 0.01 0.04 0.02 -0.04 6.85 6.88 2a37A6 ILE 53 H -0.07 0.48 -0.24 -0.55 8.25 7.87 2a37A6 ILE 53 HA -0.03 0.09 0.86 -0.75 4.18 4.35 2a37A6 ILE 53 HB -0.08 -0.07 -0.12 -0.04 1.89 1.57 2a37A6 ILE 53 HG12 -0.19 0.00 -0.23 -0.04 1.49 1.03 2a37A6 ILE 53 HG13 -0.19 0.13 -0.20 -0.04 1.21 0.90 2a37A6 ILE 53 HG23 -0.11 -0.03 -0.48 -0.04 0.93 0.27 2a37A6 ILE 53 HD13 -0.06 -0.03 -0.29 -0.04 0.88 0.46 2a37A6 GLU 54 H -0.05 0.37 0.18 -0.55 8.60 8.55 2a37A6 GLU 54 HA -0.06 0.08 0.62 -0.75 4.29 4.18 2a37A6 GLU 54 HB2 -0.06 0.03 -0.29 -0.04 2.09 1.73 2a37A6 GLU 54 HB3 -0.05 0.05 -0.02 -0.04 1.99 1.93 2a37A6 GLU 54 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 2a37A6 GLU 54 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 2a37A6 MET 55 H -0.03 0.12 0.13 -0.55 8.47 8.15 2a37A6 MET 55 HA -0.01 0.08 0.44 -0.75 4.52 4.28 2a37A6 MET 55 HB2 -0.03 -0.04 0.03 -0.04 2.15 2.06 2a37A6 MET 55 HB3 -0.00 0.04 0.13 -0.04 2.03 2.15 2a37A6 MET 55 HG2 -0.01 0.03 0.10 -0.04 2.63 2.71 2a37A6 MET 55 HG3 -0.03 -0.05 0.16 -0.04 2.56 2.59 2a37A6 MET 55 HE3 -0.01 0.01 0.02 -0.04 2.10 2.07 2a37A6 LYS 56 H -0.03 0.90 0.52 -0.55 8.42 9.26 2a37A6 LYS 56 HA -0.15 0.02 0.52 -0.75 4.32 3.96 2a37A6 LYS 56 HB2 -0.03 0.06 -0.25 -0.04 1.87 1.60 2a37A6 LYS 56 HB3 -0.00 0.04 -0.22 -0.04 1.79 1.57 2a37A6 LYS 56 HG2 -0.00 0.01 -0.08 -0.04 1.46 1.35 2a37A6 LYS 56 HG3 -0.15 -0.05 -0.05 -0.04 1.46 1.17 2a37A6 LYS 56 HD2 -0.15 0.07 0.17 -0.04 1.69 1.73 2a37A6 LYS 56 HD3 -0.06 0.04 -0.05 -0.04 1.68 1.57 2a37A6 LYS 56 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.87 2a37A6 LYS 56 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 2a37A6 ASN 57 H -0.06 0.07 0.08 -0.55 8.53 8.08 2a37A6 ASN 57 HA 0.03 0.21 0.77 -0.75 4.76 5.01 2a37A6 ASN 57 HB2 0.02 0.14 0.11 -0.04 2.88 3.11 2a37A6 ASN 57 HB3 0.00 -0.15 0.21 -0.04 2.79 2.82 2a37A6 ASN 57 HD21 0.02 0.11 -0.12 -0.04 7.03 7.00 2a37A6 ASN 57 HD22 0.01 -0.08 -0.06 -0.04 7.74 7.57 2a37A6 HIS 58 H -0.09 -0.05 -0.02 -0.55 8.41 7.70 2a37A6 HIS 58 HA 0.01 -0.02 0.29 -0.75 4.63 4.15 2a37A6 HIS 58 HB2 0.01 0.10 -0.41 -0.04 3.26 2.92 2a37A6 HIS 58 HB3 0.01 0.04 0.19 -0.04 3.20 3.39 2a37A6 HIS 58 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.89 2a37A6 HIS 58 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 2a37A6 ASP 59 H 0.04 -0.01 -0.07 -0.55 8.40 7.82 2a37A6 ASP 59 HA 0.05 0.20 0.41 -0.75 4.63 4.54 2a37A6 ASP 59 HB2 0.03 -0.04 -0.30 -0.04 2.71 2.36 2a37A6 ASP 59 HB3 0.02 -0.01 0.00 -0.04 2.70 2.68