============================================================================= 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 4.076 1.807 11.957 -99.200 -91.000 PHE 9 1.000 1.246 6.388 2.130 -99.200 -91.000 PHE 19 1.000 -0.405 2.295 4.146 -99.200 -91.000 TRP 36 1.040 8.318 6.875 -3.565 -99.200 -91.000 TRP6 36 1.020 7.136 7.355 -1.579 -99.200 -91.000 TYR 37 0.840 7.109 -2.100 -3.784 -99.200 -91.000 TYR 52 0.840 4.548 5.121 7.774 -99.200 -91.000 HIS 58 0.900 -0.930 -17.442 4.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a37A10 MET 1 HA 0.02 -0.05 0.16 -0.75 4.52 3.89 2a37A10 MET 1 HB2 0.01 0.16 0.13 -0.04 2.15 2.41 2a37A10 MET 1 HB3 0.02 -0.08 -0.05 -0.04 2.03 1.87 2a37A10 MET 1 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 2a37A10 MET 1 HG3 0.01 0.03 0.02 -0.04 2.56 2.57 2a37A10 MET 1 HE3 -0.00 0.03 -0.08 -0.04 2.10 2.01 2a37A10 GLU 2 H 0.02 0.12 0.15 -0.55 8.60 8.35 2a37A10 GLU 2 HA 0.02 0.20 1.16 -0.75 4.29 4.92 2a37A10 GLU 2 HB2 0.02 0.10 0.02 -0.04 2.09 2.18 2a37A10 GLU 2 HB3 0.02 -0.15 0.16 -0.04 1.99 1.98 2a37A10 GLU 2 HG2 0.00 -0.08 -0.16 -0.04 2.34 2.05 2a37A10 GLU 2 HG3 0.00 0.12 0.11 -0.04 2.34 2.53 2a37A10 ALA 3 H -0.00 0.66 0.38 -0.55 8.40 8.88 2a37A10 ALA 3 HA -0.02 0.10 0.90 -0.75 4.34 4.57 2a37A10 ALA 3 HB3 -0.02 -0.00 -0.16 -0.04 1.41 1.18 2a37A10 ILE 4 H -0.08 0.56 0.27 -0.55 8.25 8.46 2a37A10 ILE 4 HA -0.11 0.20 1.10 -0.75 4.18 4.61 2a37A10 ILE 4 HB -0.08 0.09 -0.03 -0.04 1.89 1.82 2a37A10 ILE 4 HG12 -0.06 0.00 -0.06 -0.04 1.49 1.33 2a37A10 ILE 4 HG13 -0.07 0.06 0.16 -0.04 1.21 1.32 2a37A10 ILE 4 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.70 2a37A10 ILE 4 HD13 -0.08 0.01 -0.23 -0.04 0.88 0.53 2a37A10 ALA 5 H -0.18 0.51 0.22 -0.55 8.40 8.40 2a37A10 ALA 5 HA -0.45 0.07 0.54 -0.75 4.34 3.74 2a37A10 ALA 5 HB3 -0.11 0.09 -0.05 -0.04 1.41 1.30 2a37A10 LYS 6 H -0.06 0.45 0.25 -0.55 8.42 8.51 2a37A10 LYS 6 HA -0.22 0.11 0.66 -0.75 4.32 4.12 2a37A10 LYS 6 HB2 -0.06 0.05 -0.12 -0.04 1.87 1.70 2a37A10 LYS 6 HB3 -0.35 -0.01 0.02 -0.04 1.79 1.41 2a37A10 LYS 6 HG2 -0.12 -0.01 -0.06 -0.04 1.46 1.23 2a37A10 LYS 6 HG3 -0.10 0.03 -0.21 -0.04 1.46 1.14 2a37A10 LYS 6 HD2 -0.04 -0.02 -0.38 -0.04 1.69 1.20 2a37A10 LYS 6 HD3 -0.01 0.07 -0.24 -0.04 1.68 1.46 2a37A10 LYS 6 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.92 2a37A10 LYS 6 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.85 2a37A10 HIS 7 H 0.12 0.21 0.00 -0.55 8.41 8.19 2a37A10 HIS 7 HA -0.04 0.12 0.51 -0.75 4.63 4.46 2a37A10 HIS 7 HB2 -1.02 -0.00 -0.05 -0.04 3.26 2.15 2a37A10 HIS 7 HB3 -0.39 -0.07 0.14 -0.04 3.20 2.84 2a37A10 HIS 7 HD2 -0.30 -0.00 -0.17 -0.04 6.97 6.45 2a37A10 HIS 7 HE1 -0.07 -0.04 0.03 -0.04 7.75 7.62 2a37A10 ASP 8 H 0.16 0.18 0.13 -0.55 8.40 8.32 2a37A10 ASP 8 HA 0.21 0.31 1.07 -0.75 4.63 5.46 2a37A10 ASP 8 HB2 0.13 -0.02 0.24 -0.04 2.71 3.02 2a37A10 ASP 8 HB3 0.10 0.04 0.15 -0.04 2.70 2.95 2a37A10 PHE 9 H 0.06 0.44 0.16 -0.55 8.34 8.45 2a37A10 PHE 9 HA 0.01 0.08 0.62 -0.75 4.62 4.58 2a37A10 PHE 9 HB2 -0.16 -0.02 0.01 -0.04 3.15 2.94 2a37A10 PHE 9 HB3 -2.59 -0.01 0.09 -0.04 3.06 0.50 2a37A10 PHE 9 HD2 -0.71 -0.02 -0.15 -0.04 7.28 6.36 2a37A10 PHE 9 HE2 0.01 0.02 -0.21 -0.04 7.38 7.17 2a37A10 PHE 9 HZ -0.01 -0.06 0.00 -0.04 7.32 7.21 2a37A10 SER 10 H -0.01 0.21 0.22 -0.55 8.46 8.33 2a37A10 SER 10 HA -0.61 0.09 0.99 -0.75 4.49 4.21 2a37A10 SER 10 HB2 -0.09 0.00 0.10 -0.04 3.95 3.92 2a37A10 SER 10 HB3 -0.16 0.04 0.05 -0.04 3.93 3.81 2a37A10 ALA 11 H -0.58 0.19 0.13 -0.55 8.40 7.59 2a37A10 ALA 11 HA 0.09 -0.08 0.38 -0.75 4.34 3.98 2a37A10 ALA 11 HB3 -0.14 0.06 -0.04 -0.04 1.41 1.26 2a37A10 THR 12 H 0.07 0.09 0.18 -0.55 8.28 8.07 2a37A10 THR 12 HA -0.01 0.25 0.87 -0.75 4.39 4.75 2a37A10 THR 12 HB 0.11 -0.06 0.10 -0.04 4.32 4.44 2a37A10 THR 12 HG23 0.04 -0.01 0.11 -0.04 1.22 1.32 2a37A10 ALA 13 H -0.08 0.15 -0.03 -0.55 8.40 7.89 2a37A10 ALA 13 HA -0.09 0.19 0.58 -0.75 4.34 4.27 2a37A10 ALA 13 HB3 -0.22 -0.01 -0.03 -0.04 1.41 1.11 2a37A10 ASP 14 H -0.08 0.19 0.13 -0.55 8.40 8.10 2a37A10 ASP 14 HA -0.05 0.17 0.47 -0.75 4.63 4.46 2a37A10 ASP 14 HB2 -0.05 -0.01 0.03 -0.04 2.71 2.63 2a37A10 ASP 14 HB3 -0.04 0.07 0.09 -0.04 2.70 2.78 2a37A10 ASP 15 H -0.09 0.00 -0.20 -0.55 8.40 7.56 2a37A10 ASP 15 HA -0.04 0.26 0.73 -0.75 4.63 4.83 2a37A10 ASP 15 HB2 -0.10 -0.03 0.03 -0.04 2.71 2.57 2a37A10 ASP 15 HB3 -0.04 0.04 0.14 -0.04 2.70 2.80 2a37A10 GLU 16 H -0.06 0.29 -0.55 -0.55 8.60 7.73 2a37A10 GLU 16 HA 0.05 -0.07 0.95 -0.75 4.29 4.47 2a37A10 GLU 16 HB2 -0.06 -0.06 0.07 -0.04 2.09 2.00 2a37A10 GLU 16 HB3 0.17 0.15 0.09 -0.04 1.99 2.36 2a37A10 GLU 16 HG2 0.04 -0.03 -0.15 -0.04 2.34 2.15 2a37A10 GLU 16 HG3 -0.01 -0.04 -0.17 -0.04 2.34 2.08 2a37A10 LEU 17 H 0.26 0.86 0.10 -0.55 8.37 9.04 2a37A10 LEU 17 HA -0.03 0.24 0.84 -0.75 4.35 4.64 2a37A10 LEU 17 HB2 0.17 0.03 -0.24 -0.04 1.64 1.56 2a37A10 LEU 17 HB3 0.19 -0.03 -0.05 -0.04 1.64 1.71 2a37A10 LEU 17 HG 0.05 0.10 -0.29 -0.04 1.64 1.45 2a37A10 LEU 17 HD13 0.11 0.05 -0.15 -0.04 0.93 0.90 2a37A10 LEU 17 HD23 0.02 -0.10 0.07 -0.04 0.89 0.83 2a37A10 SER 18 H -0.05 0.28 0.15 -0.55 8.46 8.29 2a37A10 SER 18 HA -1.13 0.22 0.66 -0.75 4.49 3.49 2a37A10 SER 18 HB2 -0.30 0.09 0.14 -0.04 3.95 3.84 2a37A10 SER 18 HB3 -0.42 -0.12 0.02 -0.04 3.93 3.36 2a37A10 PHE 19 H -0.46 0.72 0.36 -0.55 8.34 8.41 2a37A10 PHE 19 HA 0.04 0.08 0.52 -0.75 4.62 4.51 2a37A10 PHE 19 HB2 0.10 -0.02 0.10 -0.04 3.15 3.29 2a37A10 PHE 19 HB3 0.12 0.14 -0.16 -0.04 3.06 3.12 2a37A10 PHE 19 HD2 0.25 0.12 -0.40 -0.04 7.28 7.21 2a37A10 PHE 19 HE2 0.29 0.01 -0.10 -0.04 7.38 7.54 2a37A10 PHE 19 HZ 0.20 -0.06 -0.30 -0.04 7.32 7.12 2a37A10 ARG 20 H 0.26 0.15 0.18 -0.55 8.46 8.50 2a37A10 ARG 20 HA 0.23 0.14 0.90 -0.75 4.34 4.86 2a37A10 ARG 20 HB2 0.08 0.03 0.04 -0.04 1.90 2.01 2a37A10 ARG 20 HB3 0.09 0.01 -0.09 -0.04 1.80 1.78 2a37A10 ARG 20 HG2 0.10 -0.12 0.02 -0.04 1.67 1.63 2a37A10 ARG 20 HG3 0.06 0.14 -0.14 -0.04 1.67 1.69 2a37A10 ARG 20 HD2 0.04 0.03 -0.04 -0.04 3.22 3.21 2a37A10 ARG 20 HD3 0.05 0.03 -0.05 -0.04 3.22 3.20 2a37A10 LYS 21 H 0.10 0.05 -0.16 -0.55 8.42 7.84 2a37A10 LYS 21 HA -0.02 0.30 0.12 -0.75 4.32 3.97 2a37A10 LYS 21 HB2 -0.07 0.07 -0.10 -0.04 1.87 1.73 2a37A10 LYS 21 HB3 -0.09 0.06 -0.31 -0.04 1.79 1.41 2a37A10 LYS 21 HG2 0.03 -0.13 0.06 -0.04 1.46 1.38 2a37A10 LYS 21 HG3 -0.01 0.04 -0.04 -0.04 1.46 1.41 2a37A10 LYS 21 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2a37A10 LYS 21 HD3 0.04 -0.04 0.03 -0.04 1.68 1.67 2a37A10 LYS 21 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2a37A10 LYS 21 HE3 -0.04 0.07 0.00 -0.04 2.99 2.99 2a37A10 GLY 22 H -0.05 0.54 0.27 -0.55 8.43 8.64 2a37A10 GLY 22 HA2 -0.04 -0.00 0.38 -0.51 4.01 3.84 2a37A10 GLY 22 HA3 -0.01 0.14 0.75 -0.51 4.01 4.38 2a37A10 GLN 23 H 0.01 0.38 -0.19 -0.55 8.47 8.12 2a37A10 GLN 23 HA 0.00 0.11 0.57 -0.75 4.36 4.30 2a37A10 GLN 23 HB2 0.05 0.07 0.10 -0.04 2.15 2.34 2a37A10 GLN 23 HB3 0.03 -0.07 0.00 -0.04 2.02 1.94 2a37A10 GLN 23 HG2 0.06 -0.02 0.04 -0.04 2.40 2.44 2a37A10 GLN 23 HG3 0.02 -0.09 0.15 -0.04 2.39 2.43 2a37A10 GLN 23 HE21 0.05 -0.04 0.01 -0.04 6.97 6.95 2a37A10 GLN 23 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 2a37A10 ILE 24 H 0.00 0.15 0.19 -0.55 8.25 8.05 2a37A10 ILE 24 HA -0.04 0.23 1.17 -0.75 4.18 4.79 2a37A10 ILE 24 HB -0.01 0.03 0.04 -0.04 1.89 1.92 2a37A10 ILE 24 HG12 0.01 -0.04 0.27 -0.04 1.49 1.68 2a37A10 ILE 24 HG13 0.00 0.01 0.08 -0.04 1.21 1.27 2a37A10 ILE 24 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 2a37A10 ILE 24 HD13 -0.00 -0.03 0.12 -0.04 0.88 0.94 2a37A10 LEU 25 H -0.06 0.33 0.21 -0.55 8.37 8.30 2a37A10 LEU 25 HA 0.03 0.14 0.82 -0.75 4.35 4.58 2a37A10 LEU 25 HB2 -0.05 -0.07 -0.14 -0.04 1.64 1.34 2a37A10 LEU 25 HB3 0.05 0.07 -0.11 -0.04 1.64 1.61 2a37A10 LEU 25 HG -0.14 -0.06 -0.19 -0.04 1.64 1.22 2a37A10 LEU 25 HD13 -0.77 -0.02 -0.23 -0.04 0.93 -0.14 2a37A10 LEU 25 HD23 0.20 0.01 -0.12 -0.04 0.89 0.93 2a37A10 LYS 26 H 0.04 0.46 0.33 -0.55 8.42 8.70 2a37A10 LYS 26 HA 0.02 0.13 0.93 -0.75 4.32 4.65 2a37A10 LYS 26 HB2 0.03 -0.01 0.20 -0.04 1.87 2.05 2a37A10 LYS 26 HB3 0.03 0.00 -0.00 -0.04 1.79 1.78 2a37A10 LYS 26 HG2 0.02 0.02 0.00 -0.04 1.46 1.46 2a37A10 LYS 26 HG3 0.02 0.06 0.06 -0.04 1.46 1.56 2a37A10 LYS 26 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 2a37A10 LYS 26 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2a37A10 LYS 26 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 2a37A10 LYS 26 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2a37A10 ILE 27 H 0.03 0.46 0.33 -0.55 8.25 8.52 2a37A10 ILE 27 HA 0.06 -0.00 0.63 -0.75 4.18 4.12 2a37A10 ILE 27 HB 0.04 0.17 -0.05 -0.04 1.89 2.00 2a37A10 ILE 27 HG12 0.10 -0.03 -0.23 -0.04 1.49 1.30 2a37A10 ILE 27 HG13 0.10 -0.01 -0.24 -0.04 1.21 1.02 2a37A10 ILE 27 HG23 0.03 0.02 -0.29 -0.04 0.93 0.65 2a37A10 ILE 27 HD13 0.04 -0.01 -0.26 -0.04 0.88 0.61 2a37A10 LEU 28 H 0.04 0.30 0.36 -0.55 8.37 8.53 2a37A10 LEU 28 HA 0.01 0.22 0.88 -0.75 4.35 4.71 2a37A10 LEU 28 HB2 0.02 -0.02 -0.06 -0.04 1.64 1.53 2a37A10 LEU 28 HB3 0.02 0.02 0.04 -0.04 1.64 1.67 2a37A10 LEU 28 HG 0.04 -0.05 -0.15 -0.04 1.64 1.44 2a37A10 LEU 28 HD13 0.04 -0.01 -0.27 -0.04 0.93 0.65 2a37A10 LEU 28 HD23 0.03 0.01 -0.15 -0.04 0.89 0.73 2a37A10 ASN 29 H 0.01 0.37 0.30 -0.55 8.53 8.67 2a37A10 ASN 29 HA -0.05 0.18 0.75 -0.75 4.76 4.89 2a37A10 ASN 29 HB2 -0.02 -0.13 0.04 -0.04 2.88 2.73 2a37A10 ASN 29 HB3 -0.01 0.17 0.00 -0.04 2.79 2.91 2a37A10 ASN 29 HD21 0.01 0.01 -0.05 -0.04 7.03 6.95 2a37A10 ASN 29 HD22 0.02 0.02 -0.07 -0.04 7.74 7.66 2a37A10 MET 30 H -0.15 0.27 0.15 -0.55 8.47 8.19 2a37A10 MET 30 HA -0.52 0.03 0.75 -0.75 4.52 4.02 2a37A10 MET 30 HB2 -1.22 0.03 0.05 -0.04 2.15 0.96 2a37A10 MET 30 HB3 -0.36 0.03 0.08 -0.04 2.03 1.73 2a37A10 MET 30 HG2 -0.28 0.09 -0.24 -0.04 2.63 2.15 2a37A10 MET 30 HG3 -0.79 -0.04 -0.03 -0.04 2.56 1.66 2a37A10 MET 30 HE3 -0.09 0.01 -0.04 -0.04 2.10 1.94 2a37A10 GLU 31 H -0.09 -0.00 -0.22 -0.55 8.60 7.74 2a37A10 GLU 31 HA 0.00 0.05 0.25 -0.75 4.29 3.83 2a37A10 GLU 31 HB2 0.10 -0.06 -0.28 -0.04 2.09 1.81 2a37A10 GLU 31 HB3 0.12 0.52 0.53 -0.04 1.99 3.12 2a37A10 GLU 31 HG2 0.12 -0.16 0.15 -0.04 2.34 2.41 2a37A10 GLU 31 HG3 0.06 0.04 0.03 -0.04 2.34 2.44 2a37A10 ASP 32 H 0.07 0.22 0.17 -0.55 8.40 8.32 2a37A10 ASP 32 HA 0.01 0.24 0.91 -0.75 4.63 5.04 2a37A10 ASP 32 HB2 0.06 -0.01 0.05 -0.04 2.71 2.77 2a37A10 ASP 32 HB3 0.04 0.02 0.17 -0.04 2.70 2.88 2a37A10 ASP 33 H 0.03 0.27 -0.26 -0.55 8.40 7.90 2a37A10 ASP 33 HA 0.19 0.08 0.19 -0.75 4.63 4.34 2a37A10 ASP 33 HB2 0.03 0.01 -0.35 -0.04 2.71 2.37 2a37A10 ASP 33 HB3 0.06 -0.14 0.48 -0.04 2.70 3.05 2a37A10 SER 34 H 0.06 0.19 0.15 -0.55 8.46 8.31 2a37A10 SER 34 HA 0.01 0.04 0.37 -0.75 4.49 4.16 2a37A10 SER 34 HB2 0.08 -0.02 -0.28 -0.04 3.95 3.69 2a37A10 SER 34 HB3 0.02 -0.02 0.07 -0.04 3.93 3.95 2a37A10 ASN 35 H -0.02 -0.05 0.30 -0.55 8.53 8.22 2a37A10 ASN 35 HA -0.29 0.19 0.85 -0.75 4.76 4.75 2a37A10 ASN 35 HB2 -0.29 -0.05 -0.07 -0.04 2.88 2.44 2a37A10 ASN 35 HB3 -0.97 -0.04 -0.06 -0.04 2.79 1.67 2a37A10 ASN 35 HD21 -0.33 -0.02 -0.03 -0.04 7.03 6.61 2a37A10 ASN 35 HD22 -0.25 0.02 -0.02 -0.04 7.74 7.44 2a37A10 TRP 36 H 0.12 0.04 0.26 -0.55 7.97 7.85 2a37A10 TRP 36 HA 0.00 0.19 1.13 -0.75 4.62 5.19 2a37A10 TRP 36 HB2 0.05 -0.05 0.13 -0.04 3.23 3.33 2a37A10 TRP 36 HB3 0.05 0.04 0.02 -0.04 3.23 3.30 2a37A10 TRP 36 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.17 2a37A10 TRP 36 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 2a37A10 TRP 36 HE3 -0.08 0.29 -0.26 -0.04 7.59 7.50 2a37A10 TRP 36 HZ2 -0.04 0.04 -0.05 -0.04 7.44 7.35 2a37A10 TRP 36 HZ3 -0.29 -0.02 -0.26 -0.04 7.13 6.52 2a37A10 TRP 36 HH2 -0.09 0.03 -0.04 -0.04 7.19 7.06 2a37A10 TYR 37 H 0.40 0.39 0.30 -0.55 8.29 8.82 2a37A10 TYR 37 HA 0.11 0.33 0.76 -0.75 4.56 5.00 2a37A10 TYR 37 HB2 0.08 -0.03 -0.05 -0.04 3.06 3.02 2a37A10 TYR 37 HB3 0.07 0.01 -0.01 -0.04 2.98 3.01 2a37A10 TYR 37 HD2 0.04 0.07 -0.49 -0.04 7.15 6.73 2a37A10 TYR 37 HE2 0.00 -0.01 -0.13 -0.04 6.85 6.68 2a37A10 ARG 38 H 0.10 0.55 0.38 -0.55 8.46 8.93 2a37A10 ARG 38 HA 0.14 0.13 0.94 -0.75 4.34 4.81 2a37A10 ARG 38 HB2 0.04 -0.07 0.16 -0.04 1.90 1.99 2a37A10 ARG 38 HB3 0.06 0.01 -0.04 -0.04 1.80 1.79 2a37A10 ARG 38 HG2 0.09 -0.11 -0.51 -0.04 1.67 1.10 2a37A10 ARG 38 HG3 0.03 -0.10 -0.15 -0.04 1.67 1.41 2a37A10 ARG 38 HD2 0.06 0.04 -0.13 -0.04 3.22 3.16 2a37A10 ARG 38 HD3 0.05 -0.02 -0.15 -0.04 3.22 3.06 2a37A10 ALA 39 H 0.14 0.50 0.17 -0.55 8.40 8.67 2a37A10 ALA 39 HA 0.08 0.04 0.99 -0.75 4.34 4.70 2a37A10 ALA 39 HB3 0.14 0.01 -0.31 -0.04 1.41 1.21 2a37A10 GLU 40 H 0.07 0.94 0.36 -0.55 8.60 9.43 2a37A10 GLU 40 HA 0.07 0.36 1.10 -0.75 4.29 5.07 2a37A10 GLU 40 HB2 0.04 0.00 -0.01 -0.04 2.09 2.09 2a37A10 GLU 40 HB3 0.04 -0.09 -0.04 -0.04 1.99 1.87 2a37A10 GLU 40 HG2 0.04 0.22 -0.56 -0.04 2.34 2.00 2a37A10 GLU 40 HG3 0.03 -0.04 -0.27 -0.04 2.34 2.03 2a37A10 LEU 41 H 0.06 1.00 0.34 -0.55 8.37 9.23 2a37A10 LEU 41 HA 0.06 0.07 0.89 -0.75 4.35 4.61 2a37A10 LEU 41 HB2 0.13 0.00 -0.05 -0.04 1.64 1.68 2a37A10 LEU 41 HB3 0.11 0.04 0.05 -0.04 1.64 1.79 2a37A10 LEU 41 HG 0.06 -0.00 -0.13 -0.04 1.64 1.53 2a37A10 LEU 41 HD13 0.13 0.00 0.05 -0.04 0.93 1.07 2a37A10 LEU 41 HD23 0.07 0.05 0.03 -0.04 0.89 0.99 2a37A10 ASP 42 H 0.04 0.19 0.18 -0.55 8.40 8.26 2a37A10 ASP 42 HA 0.02 0.05 0.36 -0.75 4.63 4.31 2a37A10 ASP 42 HB2 0.03 -0.04 -0.09 -0.04 2.71 2.58 2a37A10 ASP 42 HB3 0.02 0.14 0.09 -0.04 2.70 2.91 2a37A10 GLY 43 H 0.03 0.03 -0.25 -0.55 8.43 7.69 2a37A10 GLY 43 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 2a37A10 GLY 43 HA3 0.02 0.11 0.47 -0.51 4.01 4.09 2a37A10 LYS 44 H 0.03 0.24 -0.44 -0.55 8.42 7.69 2a37A10 LYS 44 HA 0.02 0.15 0.91 -0.75 4.32 4.65 2a37A10 LYS 44 HB2 0.03 0.24 0.13 -0.04 1.87 2.23 2a37A10 LYS 44 HB3 0.02 0.03 -0.03 -0.04 1.79 1.78 2a37A10 LYS 44 HG2 0.02 0.13 -0.17 -0.04 1.46 1.39 2a37A10 LYS 44 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 2a37A10 LYS 44 HD2 0.01 0.08 0.12 -0.04 1.69 1.87 2a37A10 LYS 44 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 2a37A10 LYS 44 HE2 0.01 0.01 0.08 -0.04 2.99 3.05 2a37A10 LYS 44 HE3 0.00 -0.03 0.05 -0.04 2.99 2.97 2a37A10 GLU 45 H 0.02 0.18 0.17 -0.55 8.60 8.43 2a37A10 GLU 45 HA 0.05 0.26 1.04 -0.75 4.29 4.89 2a37A10 GLU 45 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 2a37A10 GLU 45 HB3 0.03 -0.02 -0.06 -0.04 1.99 1.90 2a37A10 GLU 45 HG2 0.02 -0.00 0.07 -0.04 2.34 2.39 2a37A10 GLU 45 HG3 0.02 0.04 -0.01 -0.04 2.34 2.34 2a37A10 GLY 46 H 0.08 0.56 0.31 -0.55 8.43 8.83 2a37A10 GLY 46 HA2 0.05 0.12 0.27 -0.51 4.01 3.93 2a37A10 GLY 46 HA3 0.07 0.08 0.08 -0.51 4.01 3.73 2a37A10 LEU 47 H 0.06 0.63 0.48 -0.55 8.37 8.99 2a37A10 LEU 47 HA 0.17 0.23 0.63 -0.75 4.35 4.63 2a37A10 LEU 47 HB2 -0.05 0.02 0.06 -0.04 1.64 1.63 2a37A10 LEU 47 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.58 2a37A10 LEU 47 HG 0.05 -0.04 0.00 -0.04 1.64 1.61 2a37A10 LEU 47 HD13 -0.12 0.01 -0.06 -0.04 0.93 0.72 2a37A10 LEU 47 HD23 0.20 -0.01 -0.20 -0.04 0.89 0.84 2a37A10 ILE 48 H 0.28 0.54 0.33 -0.55 8.25 8.85 2a37A10 ILE 48 HA -0.20 0.19 0.77 -0.75 4.18 4.19 2a37A10 ILE 48 HB 0.34 0.03 -0.09 -0.04 1.89 2.13 2a37A10 ILE 48 HG12 0.09 0.06 -0.61 -0.04 1.49 0.99 2a37A10 ILE 48 HG13 0.29 -0.01 -0.30 -0.04 1.21 1.15 2a37A10 ILE 48 HG23 0.45 -0.01 -0.35 -0.04 0.93 0.97 2a37A10 ILE 48 HD13 0.21 -0.02 -0.20 -0.04 0.88 0.83 2a37A10 PRO 49 HA -0.53 0.17 0.65 -0.51 4.44 4.22 2a37A10 PRO 49 HB2 -0.40 -0.03 0.08 -0.04 2.28 1.89 2a37A10 PRO 49 HB3 -0.17 0.09 0.08 -0.04 2.02 1.98 2a37A10 PRO 49 HG2 -0.54 -0.06 0.13 -0.04 2.03 1.51 2a37A10 PRO 49 HG3 -0.71 0.13 0.04 -0.04 2.03 1.45 2a37A10 PRO 49 HD2 -1.50 0.09 0.08 -0.04 3.68 2.31 2a37A10 PRO 49 HD3 -3.70 0.20 0.08 -0.04 3.65 0.19 2a37A10 SER 50 H -0.50 0.62 0.39 -0.55 8.46 8.43 2a37A10 SER 50 HA -0.30 -0.01 0.23 -0.75 4.49 3.65 2a37A10 SER 50 HB2 -0.48 0.13 0.01 -0.04 3.95 3.56 2a37A10 SER 50 HB3 -0.38 -0.01 0.15 -0.04 3.93 3.64 2a37A10 ASN 51 H -0.17 0.18 -1.24 -0.55 8.53 6.75 2a37A10 ASN 51 HA -0.04 0.26 0.93 -0.75 4.76 5.16 2a37A10 ASN 51 HB2 -0.15 -0.04 -0.11 -0.04 2.88 2.55 2a37A10 ASN 51 HB3 0.04 -0.01 -0.08 -0.04 2.79 2.70 2a37A10 ASN 51 HD21 0.12 -0.01 -0.00 -0.04 7.03 7.10 2a37A10 ASN 51 HD22 0.02 -0.00 0.03 -0.04 7.74 7.76 2a37A10 TYR 52 H 0.14 0.43 0.18 -0.55 8.29 8.49 2a37A10 TYR 52 HA 0.21 0.18 0.68 -0.75 4.56 4.87 2a37A10 TYR 52 HB2 0.07 0.06 0.11 -0.04 3.06 3.26 2a37A10 TYR 52 HB3 0.55 -0.06 0.07 -0.04 2.98 3.50 2a37A10 TYR 52 HD2 0.13 -0.03 -0.40 -0.04 7.15 6.81 2a37A10 TYR 52 HE2 0.02 0.14 -0.17 -0.04 6.85 6.80 2a37A10 ILE 53 H 0.08 0.16 -0.35 -0.55 8.25 7.59 2a37A10 ILE 53 HA -0.09 0.14 0.91 -0.75 4.18 4.38 2a37A10 ILE 53 HB -0.09 -0.05 -0.15 -0.04 1.89 1.56 2a37A10 ILE 53 HG12 -0.03 0.01 -0.22 -0.04 1.49 1.21 2a37A10 ILE 53 HG13 -0.07 0.06 -0.34 -0.04 1.21 0.82 2a37A10 ILE 53 HG23 -0.03 0.02 -0.40 -0.04 0.93 0.48 2a37A10 ILE 53 HD13 -0.03 -0.00 -0.27 -0.04 0.88 0.54 2a37A10 GLU 54 H -0.09 0.29 0.09 -0.55 8.60 8.34 2a37A10 GLU 54 HA -0.04 0.15 0.82 -0.75 4.29 4.47 2a37A10 GLU 54 HB2 -0.05 0.04 -0.14 -0.04 2.09 1.89 2a37A10 GLU 54 HB3 -0.06 0.04 0.11 -0.04 1.99 2.03 2a37A10 GLU 54 HG2 -0.04 -0.03 -0.06 -0.04 2.34 2.17 2a37A10 GLU 54 HG3 -0.03 0.11 -0.30 -0.04 2.34 2.08 2a37A10 MET 55 H -0.01 0.17 0.05 -0.55 8.47 8.13 2a37A10 MET 55 HA 0.02 -0.05 0.38 -0.75 4.52 4.11 2a37A10 MET 55 HB2 0.03 -0.02 0.11 -0.04 2.15 2.23 2a37A10 MET 55 HB3 0.02 0.07 0.06 -0.04 2.03 2.13 2a37A10 MET 55 HG2 0.06 0.02 -0.05 -0.04 2.63 2.62 2a37A10 MET 55 HG3 0.04 0.05 -0.07 -0.04 2.56 2.54 2a37A10 MET 55 HE3 0.08 -0.00 -0.19 -0.04 2.10 1.96 2a37A10 LYS 56 H 0.01 0.34 0.47 -0.55 8.42 8.68 2a37A10 LYS 56 HA 0.01 0.18 0.93 -0.75 4.32 4.69 2a37A10 LYS 56 HB2 -0.02 0.02 -0.02 -0.04 1.87 1.81 2a37A10 LYS 56 HB3 0.00 -0.02 -0.23 -0.04 1.79 1.50 2a37A10 LYS 56 HG2 0.03 -0.07 -0.13 -0.04 1.46 1.25 2a37A10 LYS 56 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.38 2a37A10 LYS 56 HD2 -0.03 0.02 -0.14 -0.04 1.69 1.49 2a37A10 LYS 56 HD3 -0.01 -0.00 -0.14 -0.04 1.68 1.49 2a37A10 LYS 56 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 2a37A10 LYS 56 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.81 2a37A10 ASN 57 H 0.03 0.10 0.05 -0.55 8.53 8.16 2a37A10 ASN 57 HA 0.04 -0.02 0.44 -0.75 4.76 4.46 2a37A10 ASN 57 HB2 0.03 -0.10 -0.16 -0.04 2.88 2.61 2a37A10 ASN 57 HB3 0.03 0.22 0.28 -0.04 2.79 3.28 2a37A10 ASN 57 HD21 0.01 0.03 -0.05 -0.04 7.03 6.99 2a37A10 ASN 57 HD22 0.01 0.00 -0.04 -0.04 7.74 7.66 2a37A10 HIS 58 H 0.10 0.53 -0.66 -0.55 8.41 7.84 2a37A10 HIS 58 HA -0.00 0.06 0.28 -0.75 4.63 4.21 2a37A10 HIS 58 HB2 -0.01 -0.01 -0.16 -0.04 3.26 3.04 2a37A10 HIS 58 HB3 -0.00 0.10 -0.01 -0.04 3.20 3.25 2a37A10 HIS 58 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 2a37A10 HIS 58 HE1 -0.00 0.02 -0.05 -0.04 7.75 7.67 2a37A10 ASP 59 H -0.21 0.13 0.17 -0.55 8.40 7.95 2a37A10 ASP 59 HA -0.21 0.01 0.22 -0.75 4.63 3.90 2a37A10 ASP 59 HB2 -0.05 0.06 -0.49 -0.04 2.71 2.19 2a37A10 ASP 59 HB3 -0.08 0.05 0.10 -0.04 2.70 2.73