============================================================================= 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 4.208 1.111 12.221 -99.200 -91.000 PHE 9 1.000 1.006 6.636 2.259 -99.200 -91.000 PHE 19 1.000 -0.746 2.302 4.515 -99.200 -91.000 TRP 36 1.040 7.942 7.233 -3.363 -99.200 -91.000 TRP6 36 1.020 7.015 7.618 -1.227 -99.200 -91.000 TYR 37 0.840 6.768 -2.048 -3.793 -99.200 -91.000 TYR 52 0.840 5.212 5.047 6.860 -99.200 -91.000 HIS 58 0.900 -0.097 -14.496 7.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a37A2 MET 1 HA -0.01 -0.02 0.13 -0.75 4.52 3.87 2a37A2 MET 1 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.13 2a37A2 MET 1 HB3 -0.01 -0.05 -0.00 -0.04 2.03 1.93 2a37A2 MET 1 HG2 -0.01 0.06 0.16 -0.04 2.63 2.80 2a37A2 MET 1 HG3 -0.01 0.02 0.10 -0.04 2.56 2.63 2a37A2 MET 1 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.95 2a37A2 GLU 2 H -0.01 0.32 0.12 -0.55 8.60 8.48 2a37A2 GLU 2 HA -0.01 0.09 1.15 -0.75 4.29 4.76 2a37A2 GLU 2 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 2a37A2 GLU 2 HB3 -0.01 0.02 -0.06 -0.04 1.99 1.89 2a37A2 GLU 2 HG2 -0.03 -0.07 -0.03 -0.04 2.34 2.16 2a37A2 GLU 2 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.22 2a37A2 ALA 3 H -0.04 0.62 0.30 -0.55 8.40 8.74 2a37A2 ALA 3 HA -0.05 0.11 0.83 -0.75 4.34 4.48 2a37A2 ALA 3 HB3 -0.05 0.04 -0.17 -0.04 1.41 1.19 2a37A2 ILE 4 H -0.07 0.30 0.06 -0.55 8.25 7.99 2a37A2 ILE 4 HA -0.08 0.25 1.00 -0.75 4.18 4.60 2a37A2 ILE 4 HB -0.04 -0.17 -0.00 -0.04 1.89 1.64 2a37A2 ILE 4 HG12 -0.02 0.04 -0.24 -0.04 1.49 1.23 2a37A2 ILE 4 HG13 -0.02 0.15 -0.08 -0.04 1.21 1.22 2a37A2 ILE 4 HG23 -0.04 0.10 -0.01 -0.04 0.93 0.93 2a37A2 ILE 4 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 2a37A2 ALA 5 H -0.09 0.66 0.24 -0.55 8.40 8.66 2a37A2 ALA 5 HA -0.10 0.13 0.56 -0.75 4.34 4.17 2a37A2 ALA 5 HB3 0.17 -0.02 0.06 -0.04 1.41 1.59 2a37A2 LYS 6 H 0.09 0.41 0.26 -0.55 8.42 8.63 2a37A2 LYS 6 HA -0.13 0.12 0.66 -0.75 4.32 4.22 2a37A2 LYS 6 HB2 -0.07 -0.02 -0.01 -0.04 1.87 1.73 2a37A2 LYS 6 HB3 -0.04 0.04 -0.07 -0.04 1.79 1.68 2a37A2 LYS 6 HG2 -0.10 0.01 -0.03 -0.04 1.46 1.30 2a37A2 LYS 6 HG3 -0.77 -0.01 -0.06 -0.04 1.46 0.59 2a37A2 LYS 6 HD2 -0.20 0.02 0.15 -0.04 1.69 1.62 2a37A2 LYS 6 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.56 2a37A2 LYS 6 HE2 -0.08 -0.00 0.03 -0.04 2.99 2.90 2a37A2 LYS 6 HE3 -0.36 -0.02 0.09 -0.04 2.99 2.67 2a37A2 HIS 7 H 0.29 0.24 0.03 -0.55 8.41 8.43 2a37A2 HIS 7 HA 0.12 0.10 0.53 -0.75 4.63 4.63 2a37A2 HIS 7 HB2 0.04 0.01 0.00 -0.04 3.26 3.27 2a37A2 HIS 7 HB3 0.09 -0.07 0.21 -0.04 3.20 3.39 2a37A2 HIS 7 HD2 -0.13 0.02 -0.13 -0.04 6.97 6.68 2a37A2 HIS 7 HE1 -0.01 -0.04 0.05 -0.04 7.75 7.70 2a37A2 ASP 8 H 0.27 0.13 0.18 -0.55 8.40 8.44 2a37A2 ASP 8 HA 0.05 0.13 0.87 -0.75 4.63 4.92 2a37A2 ASP 8 HB2 0.10 -0.05 0.18 -0.04 2.71 2.90 2a37A2 ASP 8 HB3 0.09 0.01 0.13 -0.04 2.70 2.88 2a37A2 PHE 9 H -0.36 0.93 0.43 -0.55 8.34 8.78 2a37A2 PHE 9 HA -0.45 0.16 0.94 -0.75 4.62 4.51 2a37A2 PHE 9 HB2 -0.82 0.05 -0.12 -0.04 3.15 2.22 2a37A2 PHE 9 HB3 -2.22 -0.04 0.01 -0.04 3.06 0.78 2a37A2 PHE 9 HD2 -0.20 -0.03 -0.15 -0.04 7.28 6.87 2a37A2 PHE 9 HE2 0.03 -0.03 -0.21 -0.04 7.38 7.14 2a37A2 PHE 9 HZ -0.04 -0.07 0.00 -0.04 7.32 7.17 2a37A2 SER 10 H -0.27 0.24 0.14 -0.55 8.46 8.03 2a37A2 SER 10 HA -0.66 0.12 1.02 -0.75 4.49 4.21 2a37A2 SER 10 HB2 -0.22 0.08 0.05 -0.04 3.95 3.82 2a37A2 SER 10 HB3 -0.21 -0.03 -0.05 -0.04 3.93 3.60 2a37A2 ALA 11 H -0.61 0.18 0.16 -0.55 8.40 7.58 2a37A2 ALA 11 HA -0.17 -0.07 0.42 -0.75 4.34 3.77 2a37A2 ALA 11 HB3 -0.17 0.01 -0.03 -0.04 1.41 1.18 2a37A2 THR 12 H -0.04 0.09 0.20 -0.55 8.28 7.98 2a37A2 THR 12 HA -0.04 0.26 0.88 -0.75 4.39 4.72 2a37A2 THR 12 HB 0.04 -0.05 0.10 -0.04 4.32 4.36 2a37A2 THR 12 HG23 0.07 -0.01 0.11 -0.04 1.22 1.35 2a37A2 ALA 13 H -0.14 0.14 -0.02 -0.55 8.40 7.84 2a37A2 ALA 13 HA -0.10 0.19 0.59 -0.75 4.34 4.27 2a37A2 ALA 13 HB3 -0.24 -0.01 -0.09 -0.04 1.41 1.03 2a37A2 ASP 14 H -0.08 0.19 0.13 -0.55 8.40 8.10 2a37A2 ASP 14 HA -0.06 0.16 0.47 -0.75 4.63 4.45 2a37A2 ASP 14 HB2 -0.05 -0.03 0.07 -0.04 2.71 2.66 2a37A2 ASP 14 HB3 -0.04 0.07 0.06 -0.04 2.70 2.74 2a37A2 ASP 15 H -0.09 0.00 -0.19 -0.55 8.40 7.57 2a37A2 ASP 15 HA -0.04 0.25 0.70 -0.75 4.63 4.78 2a37A2 ASP 15 HB2 -0.07 -0.06 0.05 -0.04 2.71 2.59 2a37A2 ASP 15 HB3 -0.07 -0.02 0.04 -0.04 2.70 2.61 2a37A2 GLU 16 H -0.08 0.28 -0.57 -0.55 8.60 7.69 2a37A2 GLU 16 HA 0.02 -0.16 0.99 -0.75 4.29 4.38 2a37A2 GLU 16 HB2 -0.09 0.08 0.14 -0.04 2.09 2.18 2a37A2 GLU 16 HB3 0.15 0.17 0.18 -0.04 1.99 2.44 2a37A2 GLU 16 HG2 -0.22 0.03 -0.14 -0.04 2.34 1.97 2a37A2 GLU 16 HG3 -0.33 -0.11 -0.12 -0.04 2.34 1.73 2a37A2 LEU 17 H 0.26 0.53 0.23 -0.55 8.37 8.84 2a37A2 LEU 17 HA -0.01 0.27 0.90 -0.75 4.35 4.76 2a37A2 LEU 17 HB2 0.16 -0.11 -0.14 -0.04 1.64 1.51 2a37A2 LEU 17 HB3 0.22 -0.01 -0.01 -0.04 1.64 1.80 2a37A2 LEU 17 HG 0.04 0.12 -0.09 -0.04 1.64 1.67 2a37A2 LEU 17 HD13 0.07 -0.04 -0.60 -0.04 0.93 0.32 2a37A2 LEU 17 HD23 0.05 0.03 0.05 -0.04 0.89 0.98 2a37A2 SER 18 H 0.06 0.29 0.16 -0.55 8.46 8.42 2a37A2 SER 18 HA -0.73 0.18 0.64 -0.75 4.49 3.83 2a37A2 SER 18 HB2 -0.14 -0.05 0.01 -0.04 3.95 3.73 2a37A2 SER 18 HB3 -0.24 0.07 0.17 -0.04 3.93 3.88 2a37A2 PHE 19 H -0.32 0.64 0.40 -0.55 8.34 8.50 2a37A2 PHE 19 HA 0.05 0.08 0.53 -0.75 4.62 4.53 2a37A2 PHE 19 HB2 0.10 -0.02 0.08 -0.04 3.15 3.27 2a37A2 PHE 19 HB3 0.14 0.11 -0.29 -0.04 3.06 2.98 2a37A2 PHE 19 HD2 0.28 0.04 -0.42 -0.04 7.28 7.14 2a37A2 PHE 19 HE2 0.04 0.05 -0.12 -0.04 7.38 7.31 2a37A2 PHE 19 HZ 0.17 -0.00 -0.27 -0.04 7.32 7.18 2a37A2 ARG 20 H 0.30 0.16 0.17 -0.55 8.46 8.54 2a37A2 ARG 20 HA 0.13 0.08 1.00 -0.75 4.34 4.79 2a37A2 ARG 20 HB2 0.10 -0.03 0.05 -0.04 1.90 1.99 2a37A2 ARG 20 HB3 0.10 0.17 -0.06 -0.04 1.80 1.97 2a37A2 ARG 20 HG2 0.06 0.03 0.04 -0.04 1.67 1.75 2a37A2 ARG 20 HG3 0.04 -0.00 0.02 -0.04 1.67 1.69 2a37A2 ARG 20 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 2a37A2 ARG 20 HD3 0.03 -0.02 -0.10 -0.04 3.22 3.08 2a37A2 LYS 21 H 0.15 0.04 -0.07 -0.55 8.42 7.99 2a37A2 LYS 21 HA 0.16 0.11 0.09 -0.75 4.32 3.93 2a37A2 LYS 21 HB2 0.05 0.07 -0.16 -0.04 1.87 1.78 2a37A2 LYS 21 HB3 0.05 0.10 -0.33 -0.04 1.79 1.58 2a37A2 LYS 21 HG2 0.11 0.05 0.00 -0.04 1.46 1.58 2a37A2 LYS 21 HG3 0.13 -0.13 -0.01 -0.04 1.46 1.41 2a37A2 LYS 21 HD2 0.07 0.06 0.02 -0.04 1.69 1.79 2a37A2 LYS 21 HD3 0.06 0.04 0.00 -0.04 1.68 1.74 2a37A2 LYS 21 HE2 0.09 -0.21 0.08 -0.04 2.99 2.91 2a37A2 LYS 21 HE3 0.06 0.05 0.01 -0.04 2.99 3.06 2a37A2 GLY 22 H 0.05 0.71 0.29 -0.55 8.43 8.93 2a37A2 GLY 22 HA2 0.02 0.03 0.38 -0.51 4.01 3.93 2a37A2 GLY 22 HA3 0.04 0.11 0.71 -0.51 4.01 4.36 2a37A2 GLN 23 H 0.09 0.39 -0.14 -0.55 8.47 8.26 2a37A2 GLN 23 HA 0.03 0.11 0.56 -0.75 4.36 4.31 2a37A2 GLN 23 HB2 0.14 0.22 0.18 -0.04 2.15 2.66 2a37A2 GLN 23 HB3 0.05 -0.02 -0.01 -0.04 2.02 2.01 2a37A2 GLN 23 HG2 0.05 0.04 0.03 -0.04 2.40 2.48 2a37A2 GLN 23 HG3 0.09 -0.01 0.01 -0.04 2.39 2.44 2a37A2 GLN 23 HE21 0.05 0.02 0.01 -0.04 6.97 7.02 2a37A2 GLN 23 HE22 0.05 -0.00 0.03 -0.04 7.69 7.73 2a37A2 ILE 24 H 0.01 0.14 0.18 -0.55 8.25 8.03 2a37A2 ILE 24 HA -0.04 0.20 1.09 -0.75 4.18 4.68 2a37A2 ILE 24 HB -0.00 0.05 0.02 -0.04 1.89 1.91 2a37A2 ILE 24 HG12 -0.01 -0.04 -0.22 -0.04 1.49 1.18 2a37A2 ILE 24 HG13 -0.03 0.08 -0.01 -0.04 1.21 1.21 2a37A2 ILE 24 HG23 0.00 -0.01 0.16 -0.04 0.93 1.04 2a37A2 ILE 24 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.80 2a37A2 LEU 25 H -0.10 0.51 0.29 -0.55 8.37 8.53 2a37A2 LEU 25 HA -0.03 0.13 0.84 -0.75 4.35 4.54 2a37A2 LEU 25 HB2 -0.20 0.04 -0.01 -0.04 1.64 1.43 2a37A2 LEU 25 HB3 -0.07 -0.01 -0.20 -0.04 1.64 1.31 2a37A2 LEU 25 HG -0.07 -0.02 -0.18 -0.04 1.64 1.33 2a37A2 LEU 25 HD13 -0.81 -0.01 -0.21 -0.04 0.93 -0.15 2a37A2 LEU 25 HD23 0.08 0.01 -0.29 -0.04 0.89 0.64 2a37A2 LYS 26 H 0.00 0.63 0.36 -0.55 8.42 8.86 2a37A2 LYS 26 HA -0.01 0.14 0.86 -0.75 4.32 4.55 2a37A2 LYS 26 HB2 0.00 -0.01 0.14 -0.04 1.87 1.97 2a37A2 LYS 26 HB3 0.01 -0.12 0.13 -0.04 1.79 1.77 2a37A2 LYS 26 HG2 0.00 -0.05 -0.04 -0.04 1.46 1.33 2a37A2 LYS 26 HG3 -0.00 0.18 -0.02 -0.04 1.46 1.57 2a37A2 LYS 26 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 2a37A2 LYS 26 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.56 2a37A2 LYS 26 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2a37A2 LYS 26 HE3 -0.00 0.07 -0.04 -0.04 2.99 2.98 2a37A2 ILE 27 H -0.00 0.54 0.38 -0.55 8.25 8.61 2a37A2 ILE 27 HA 0.02 -0.03 0.59 -0.75 4.18 4.01 2a37A2 ILE 27 HB 0.00 0.09 -0.13 -0.04 1.89 1.81 2a37A2 ILE 27 HG12 0.06 -0.05 -0.30 -0.04 1.49 1.16 2a37A2 ILE 27 HG13 0.01 -0.05 -0.20 -0.04 1.21 0.93 2a37A2 ILE 27 HG23 0.01 -0.03 -0.27 -0.04 0.93 0.59 2a37A2 ILE 27 HD13 0.05 0.01 -0.53 -0.04 0.88 0.36 2a37A2 LEU 28 H 0.00 0.32 0.45 -0.55 8.37 8.59 2a37A2 LEU 28 HA -0.01 0.19 0.85 -0.75 4.35 4.63 2a37A2 LEU 28 HB2 0.00 0.00 0.08 -0.04 1.64 1.68 2a37A2 LEU 28 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 2a37A2 LEU 28 HG 0.00 0.04 -0.26 -0.04 1.64 1.39 2a37A2 LEU 28 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 2a37A2 LEU 28 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 2a37A2 ASN 29 H -0.03 0.50 0.34 -0.55 8.53 8.79 2a37A2 ASN 29 HA -0.08 0.16 0.74 -0.75 4.76 4.84 2a37A2 ASN 29 HB2 -0.06 -0.18 0.04 -0.04 2.88 2.64 2a37A2 ASN 29 HB3 -0.04 0.15 0.06 -0.04 2.79 2.92 2a37A2 ASN 29 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 2a37A2 ASN 29 HD22 -0.00 0.02 -0.06 -0.04 7.74 7.66 2a37A2 MET 30 H -0.19 0.26 0.15 -0.55 8.47 8.15 2a37A2 MET 30 HA -0.89 0.10 0.71 -0.75 4.52 3.69 2a37A2 MET 30 HB2 -1.25 0.02 0.11 -0.04 2.15 0.99 2a37A2 MET 30 HB3 -0.40 0.06 0.03 -0.04 2.03 1.68 2a37A2 MET 30 HG2 -0.23 -0.10 -0.39 -0.04 2.63 1.87 2a37A2 MET 30 HG3 -0.16 0.04 -0.06 -0.04 2.56 2.34 2a37A2 MET 30 HE3 -0.06 0.02 -0.01 -0.04 2.10 2.00 2a37A2 GLU 31 H -0.13 0.03 -0.23 -0.55 8.60 7.71 2a37A2 GLU 31 HA -0.03 0.07 0.26 -0.75 4.29 3.84 2a37A2 GLU 31 HB2 0.04 0.29 0.48 -0.04 2.09 2.86 2a37A2 GLU 31 HB3 0.06 -0.06 0.21 -0.04 1.99 2.16 2a37A2 GLU 31 HG2 0.03 -0.02 -0.17 -0.04 2.34 2.14 2a37A2 GLU 31 HG3 0.07 -0.06 -0.29 -0.04 2.34 2.02 2a37A2 ASP 32 H 0.04 0.16 0.17 -0.55 8.40 8.21 2a37A2 ASP 32 HA -0.00 0.26 0.91 -0.75 4.63 5.04 2a37A2 ASP 32 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 2a37A2 ASP 32 HB3 0.02 0.02 0.03 -0.04 2.70 2.72 2a37A2 ASP 33 H 0.00 0.17 -0.30 -0.55 8.40 7.73 2a37A2 ASP 33 HA 0.11 0.06 0.28 -0.75 4.63 4.32 2a37A2 ASP 33 HB2 0.02 0.41 0.32 -0.04 2.71 3.43 2a37A2 ASP 33 HB3 0.05 -0.02 0.19 -0.04 2.70 2.87 2a37A2 SER 34 H 0.24 0.17 0.07 -0.55 8.46 8.40 2a37A2 SER 34 HA 0.03 0.24 0.61 -0.75 4.49 4.61 2a37A2 SER 34 HB2 0.08 -0.05 -0.18 -0.04 3.95 3.76 2a37A2 SER 34 HB3 0.02 -0.41 0.23 -0.04 3.93 3.74 2a37A2 ASN 35 H -0.09 0.13 0.14 -0.55 8.53 8.17 2a37A2 ASN 35 HA -0.29 0.18 0.66 -0.75 4.76 4.55 2a37A2 ASN 35 HB2 -0.31 0.01 0.13 -0.04 2.88 2.67 2a37A2 ASN 35 HB3 -0.99 0.00 -0.01 -0.04 2.79 1.76 2a37A2 ASN 35 HD21 -0.19 0.00 -0.01 -0.04 7.03 6.80 2a37A2 ASN 35 HD22 -0.19 0.03 -0.02 -0.04 7.74 7.52 2a37A2 TRP 36 H 0.06 0.05 0.00 -0.55 7.97 7.54 2a37A2 TRP 36 HA 0.02 0.28 1.08 -0.75 4.62 5.25 2a37A2 TRP 36 HB2 0.06 -0.04 0.07 -0.04 3.23 3.27 2a37A2 TRP 36 HB3 0.05 0.05 -0.03 -0.04 3.23 3.26 2a37A2 TRP 36 HD1 0.03 -0.00 -0.02 -0.04 7.22 7.19 2a37A2 TRP 36 HE1 0.02 0.04 -0.05 -0.04 10.20 10.16 2a37A2 TRP 36 HE3 -0.06 0.25 -0.42 -0.04 7.59 7.32 2a37A2 TRP 36 HZ2 0.02 0.04 -0.05 -0.04 7.44 7.41 2a37A2 TRP 36 HZ3 -0.16 -0.01 -0.14 -0.04 7.13 6.77 2a37A2 TRP 36 HH2 0.01 0.04 -0.04 -0.04 7.19 7.17 2a37A2 TYR 37 H 0.37 0.51 0.27 -0.55 8.29 8.90 2a37A2 TYR 37 HA 0.09 0.21 0.81 -0.75 4.56 4.91 2a37A2 TYR 37 HB2 0.05 -0.01 -0.06 -0.04 3.06 3.00 2a37A2 TYR 37 HB3 0.04 0.05 -0.10 -0.04 2.98 2.92 2a37A2 TYR 37 HD2 0.02 0.01 -0.41 -0.04 7.15 6.72 2a37A2 TYR 37 HE2 -0.01 -0.06 -0.03 -0.04 6.85 6.71 2a37A2 ARG 38 H 0.01 0.46 0.27 -0.55 8.46 8.64 2a37A2 ARG 38 HA 0.09 0.31 1.18 -0.75 4.34 5.17 2a37A2 ARG 38 HB2 0.04 -0.08 -0.05 -0.04 1.90 1.76 2a37A2 ARG 38 HB3 -0.00 -0.04 0.21 -0.04 1.80 1.92 2a37A2 ARG 38 HG2 0.01 -0.06 -0.06 -0.04 1.67 1.52 2a37A2 ARG 38 HG3 0.04 0.16 0.03 -0.04 1.67 1.86 2a37A2 ARG 38 HD2 0.03 0.04 -0.13 -0.04 3.22 3.12 2a37A2 ARG 38 HD3 0.03 -0.06 -0.11 -0.04 3.22 3.05 2a37A2 ALA 39 H 0.08 0.69 0.36 -0.55 8.40 8.98 2a37A2 ALA 39 HA 0.03 -0.02 1.03 -0.75 4.34 4.62 2a37A2 ALA 39 HB3 0.05 0.02 -0.40 -0.04 1.41 1.04 2a37A2 GLU 40 H 0.03 0.94 0.41 -0.55 8.60 9.42 2a37A2 GLU 40 HA 0.04 0.33 1.14 -0.75 4.29 5.05 2a37A2 GLU 40 HB2 0.02 -0.03 -0.09 -0.04 2.09 1.95 2a37A2 GLU 40 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 2a37A2 GLU 40 HG2 0.02 -0.20 -0.23 -0.04 2.34 1.89 2a37A2 GLU 40 HG3 0.02 0.05 -0.68 -0.04 2.34 1.70 2a37A2 LEU 41 H 0.04 1.08 0.37 -0.55 8.37 9.31 2a37A2 LEU 41 HA 0.03 0.07 0.83 -0.75 4.35 4.53 2a37A2 LEU 41 HB2 0.08 -0.01 -0.24 -0.04 1.64 1.42 2a37A2 LEU 41 HB3 0.08 0.05 0.07 -0.04 1.64 1.80 2a37A2 LEU 41 HG 0.05 0.05 0.14 -0.04 1.64 1.83 2a37A2 LEU 41 HD13 0.15 0.02 -0.03 -0.04 0.93 1.03 2a37A2 LEU 41 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 2a37A2 ASP 42 H 0.03 0.21 0.19 -0.55 8.40 8.28 2a37A2 ASP 42 HA 0.02 0.05 0.36 -0.75 4.63 4.31 2a37A2 ASP 42 HB2 0.03 -0.04 -0.16 -0.04 2.71 2.51 2a37A2 ASP 42 HB3 0.02 0.11 0.15 -0.04 2.70 2.94 2a37A2 GLY 43 H 0.02 0.02 -0.32 -0.55 8.43 7.60 2a37A2 GLY 43 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 2a37A2 GLY 43 HA3 0.01 0.13 0.52 -0.51 4.01 4.16 2a37A2 LYS 44 H 0.02 0.36 -0.34 -0.55 8.42 7.91 2a37A2 LYS 44 HA 0.01 0.16 0.95 -0.75 4.32 4.69 2a37A2 LYS 44 HB2 0.02 0.02 -0.04 -0.04 1.87 1.83 2a37A2 LYS 44 HB3 0.03 0.13 0.13 -0.04 1.79 2.04 2a37A2 LYS 44 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 2a37A2 LYS 44 HG3 0.03 0.08 -0.20 -0.04 1.46 1.32 2a37A2 LYS 44 HD2 0.01 0.18 0.13 -0.04 1.69 1.97 2a37A2 LYS 44 HD3 0.01 -0.05 0.22 -0.04 1.68 1.83 2a37A2 LYS 44 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 2a37A2 LYS 44 HE3 -0.00 0.01 0.05 -0.04 2.99 3.01 2a37A2 GLU 45 H 0.02 0.17 0.18 -0.55 8.60 8.42 2a37A2 GLU 45 HA 0.04 0.25 1.09 -0.75 4.29 4.91 2a37A2 GLU 45 HB2 0.02 -0.04 -0.03 -0.04 2.09 2.00 2a37A2 GLU 45 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 2a37A2 GLU 45 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 2a37A2 GLU 45 HG3 0.03 0.13 -0.02 -0.04 2.34 2.43 2a37A2 GLY 46 H 0.05 0.63 0.39 -0.55 8.43 8.95 2a37A2 GLY 46 HA2 0.03 0.14 0.23 -0.51 4.01 3.91 2a37A2 GLY 46 HA3 0.07 0.03 0.35 -0.51 4.01 3.95 2a37A2 LEU 47 H 0.07 0.15 0.38 -0.55 8.37 8.41 2a37A2 LEU 47 HA 0.13 0.40 1.10 -0.75 4.35 5.22 2a37A2 LEU 47 HB2 -0.06 0.02 0.07 -0.04 1.64 1.63 2a37A2 LEU 47 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 2a37A2 LEU 47 HG 0.10 0.05 -0.17 -0.04 1.64 1.58 2a37A2 LEU 47 HD13 0.02 0.06 -0.22 -0.04 0.93 0.75 2a37A2 LEU 47 HD23 -0.11 -0.03 -0.12 -0.04 0.89 0.59 2a37A2 ILE 48 H 0.21 0.62 0.31 -0.55 8.25 8.84 2a37A2 ILE 48 HA -0.38 0.20 0.78 -0.75 4.18 4.02 2a37A2 ILE 48 HB 0.02 0.05 -0.24 -0.04 1.89 1.68 2a37A2 ILE 48 HG12 0.12 0.01 -0.32 -0.04 1.49 1.26 2a37A2 ILE 48 HG13 0.16 0.12 -0.10 -0.04 1.21 1.35 2a37A2 ILE 48 HG23 0.52 0.02 -0.28 -0.04 0.93 1.16 2a37A2 ILE 48 HD13 0.11 -0.01 -0.33 -0.04 0.88 0.61 2a37A2 PRO 49 HA -0.08 0.18 0.65 -0.51 4.44 4.68 2a37A2 PRO 49 HB2 -0.03 -0.02 0.08 -0.04 2.28 2.27 2a37A2 PRO 49 HB3 0.18 0.08 0.08 -0.04 2.02 2.31 2a37A2 PRO 49 HG2 -0.47 -0.06 0.13 -0.04 2.03 1.59 2a37A2 PRO 49 HG3 -0.81 0.12 0.05 -0.04 2.03 1.35 2a37A2 PRO 49 HD2 -0.94 0.11 0.06 -0.04 3.68 2.86 2a37A2 PRO 49 HD3 -3.03 0.18 0.08 -0.04 3.65 0.84 2a37A2 SER 50 H -0.29 0.81 0.43 -0.55 8.46 8.87 2a37A2 SER 50 HA -0.28 0.01 0.23 -0.75 4.49 3.70 2a37A2 SER 50 HB2 -0.45 0.00 0.18 -0.04 3.95 3.65 2a37A2 SER 50 HB3 -0.39 0.01 -0.03 -0.04 3.93 3.49 2a37A2 ASN 51 H 0.02 0.18 -1.32 -0.55 8.53 6.87 2a37A2 ASN 51 HA -0.07 0.26 0.92 -0.75 4.76 5.12 2a37A2 ASN 51 HB2 -0.01 -0.07 -0.09 -0.04 2.88 2.67 2a37A2 ASN 51 HB3 -0.06 0.02 -0.10 -0.04 2.79 2.60 2a37A2 ASN 51 HD21 -0.08 -0.04 -0.05 -0.04 7.03 6.82 2a37A2 ASN 51 HD22 -0.08 0.01 -0.02 -0.04 7.74 7.60 2a37A2 TYR 52 H 0.33 0.51 0.18 -0.55 8.29 8.77 2a37A2 TYR 52 HA 0.18 0.16 0.68 -0.75 4.56 4.82 2a37A2 TYR 52 HB2 0.19 0.04 0.02 -0.04 3.06 3.28 2a37A2 TYR 52 HB3 0.34 -0.02 -0.02 -0.04 2.98 3.23 2a37A2 TYR 52 HD2 0.04 -0.02 -0.09 -0.04 7.15 7.03 2a37A2 TYR 52 HE2 0.02 0.00 0.02 -0.04 6.85 6.84 2a37A2 ILE 53 H 0.07 0.19 -0.38 -0.55 8.25 7.58 2a37A2 ILE 53 HA -0.01 0.12 0.92 -0.75 4.18 4.45 2a37A2 ILE 53 HB -0.15 0.01 -0.22 -0.04 1.89 1.48 2a37A2 ILE 53 HG12 -0.06 0.10 -0.60 -0.04 1.49 0.89 2a37A2 ILE 53 HG13 -0.04 -0.03 -0.29 -0.04 1.21 0.81 2a37A2 ILE 53 HG23 0.00 0.03 -0.41 -0.04 0.93 0.51 2a37A2 ILE 53 HD13 -0.15 -0.02 -0.16 -0.04 0.88 0.50 2a37A2 GLU 54 H -0.05 0.72 0.25 -0.55 8.60 8.97 2a37A2 GLU 54 HA -0.04 0.16 0.66 -0.75 4.29 4.32 2a37A2 GLU 54 HB2 -0.05 0.03 0.11 -0.04 2.09 2.14 2a37A2 GLU 54 HB3 -0.04 -0.00 0.06 -0.04 1.99 1.96 2a37A2 GLU 54 HG2 -0.03 0.00 -0.12 -0.04 2.34 2.15 2a37A2 GLU 54 HG3 -0.04 0.03 -0.04 -0.04 2.34 2.24 2a37A2 MET 55 H -0.04 0.18 0.11 -0.55 8.47 8.17 2a37A2 MET 55 HA -0.02 0.18 0.57 -0.75 4.52 4.48 2a37A2 MET 55 HB2 -0.02 0.01 0.12 -0.04 2.15 2.21 2a37A2 MET 55 HB3 -0.03 -0.00 0.19 -0.04 2.03 2.15 2a37A2 MET 55 HG2 0.00 -0.01 0.06 -0.04 2.63 2.64 2a37A2 MET 55 HG3 -0.01 0.03 0.13 -0.04 2.56 2.67 2a37A2 MET 55 HE3 0.07 0.00 -0.04 -0.04 2.10 2.09 2a37A2 LYS 56 H -0.06 0.14 -0.81 -0.55 8.42 7.14 2a37A2 LYS 56 HA -0.12 0.10 0.38 -0.75 4.32 3.93 2a37A2 LYS 56 HB2 -0.37 -0.04 -0.00 -0.04 1.87 1.41 2a37A2 LYS 56 HB3 -0.15 0.27 0.12 -0.04 1.79 1.99 2a37A2 LYS 56 HG2 -0.07 0.03 -0.25 -0.04 1.46 1.13 2a37A2 LYS 56 HG3 -0.08 -0.08 -0.01 -0.04 1.46 1.25 2a37A2 LYS 56 HD2 -0.20 0.03 -0.03 -0.04 1.69 1.44 2a37A2 LYS 56 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 2a37A2 LYS 56 HE2 -0.06 -0.07 0.12 -0.04 2.99 2.95 2a37A2 LYS 56 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 2a37A2 ASN 57 H -0.09 0.24 -0.10 -0.55 8.53 8.03 2a37A2 ASN 57 HA -0.04 0.17 0.69 -0.75 4.76 4.83 2a37A2 ASN 57 HB2 -0.02 0.05 -0.02 -0.04 2.88 2.85 2a37A2 ASN 57 HB3 -0.04 -0.01 -0.47 -0.04 2.79 2.22 2a37A2 ASN 57 HD21 -0.01 -0.00 0.06 -0.04 7.03 7.03 2a37A2 ASN 57 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 2a37A2 HIS 58 H -0.01 0.35 -0.20 -0.55 8.41 8.01 2a37A2 HIS 58 HA -0.01 -0.02 0.37 -0.75 4.63 4.22 2a37A2 HIS 58 HB2 -0.01 0.05 0.09 -0.04 3.26 3.35 2a37A2 HIS 58 HB3 -0.01 0.03 -0.09 -0.04 3.20 3.09 2a37A2 HIS 58 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2a37A2 HIS 58 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 2a37A2 ASP 59 H 0.11 0.07 0.09 -0.55 8.40 8.12 2a37A2 ASP 59 HA 0.03 0.15 0.37 -0.75 4.63 4.43 2a37A2 ASP 59 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 2a37A2 ASP 59 HB3 0.03 0.15 -0.25 -0.04 2.70 2.59