============================================================================= 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 4.636 0.785 11.242 -99.200 -91.000 PHE 9 1.000 2.513 7.316 4.964 -99.200 -91.000 PHE 19 1.000 -1.158 1.931 4.597 -99.200 -91.000 TRP 36 1.040 7.661 6.552 -2.005 -99.200 -91.000 TRP6 36 1.020 6.483 6.761 0.031 -99.200 -91.000 TYR 37 0.840 6.229 -2.342 -3.320 -99.200 -91.000 TYR 52 0.840 4.708 4.148 7.597 -99.200 -91.000 HIS 58 0.900 6.066 -14.657 4.644 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a36A4 MET 1 HA -0.00 -0.10 0.24 -0.75 4.52 3.90 2a36A4 MET 1 HB2 -0.01 0.19 0.11 -0.04 2.15 2.40 2a36A4 MET 1 HB3 -0.00 -0.08 -0.04 -0.04 2.03 1.86 2a36A4 MET 1 HG2 -0.01 -0.02 0.05 -0.04 2.63 2.60 2a36A4 MET 1 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.55 2a36A4 MET 1 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.04 2a36A4 GLU 2 H -0.01 0.16 0.14 -0.55 8.60 8.34 2a36A4 GLU 2 HA -0.01 0.24 1.01 -0.75 4.29 4.77 2a36A4 GLU 2 HB2 -0.01 -0.02 -0.02 -0.04 2.09 2.00 2a36A4 GLU 2 HB3 -0.00 0.10 -0.10 -0.04 1.99 1.94 2a36A4 GLU 2 HG2 -0.00 -0.09 -0.00 -0.04 2.34 2.20 2a36A4 GLU 2 HG3 -0.00 0.03 -0.17 -0.04 2.34 2.15 2a36A4 ALA 3 H -0.02 0.59 0.34 -0.55 8.40 8.76 2a36A4 ALA 3 HA -0.03 -0.36 0.98 -0.75 4.34 4.17 2a36A4 ALA 3 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 2a36A4 ILE 4 H -0.05 0.58 0.39 -0.55 8.25 8.62 2a36A4 ILE 4 HA -0.09 0.12 0.92 -0.75 4.18 4.38 2a36A4 ILE 4 HB -0.03 -0.03 0.00 -0.04 1.89 1.79 2a36A4 ILE 4 HG12 -0.05 0.02 -0.21 -0.04 1.49 1.20 2a36A4 ILE 4 HG13 -0.03 0.04 -0.09 -0.04 1.21 1.09 2a36A4 ILE 4 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2a36A4 ILE 4 HD13 -0.04 -0.03 -0.24 -0.04 0.88 0.53 2a36A4 ALA 5 H -0.12 0.32 0.02 -0.55 8.40 8.07 2a36A4 ALA 5 HA -0.11 0.07 1.14 -0.75 4.34 4.68 2a36A4 ALA 5 HB3 -0.53 0.03 -0.12 -0.04 1.41 0.74 2a36A4 LYS 6 H -0.08 0.22 0.12 -0.55 8.42 8.12 2a36A4 LYS 6 HA 0.06 -0.24 1.12 -0.75 4.32 4.51 2a36A4 LYS 6 HB2 -0.06 0.01 0.10 -0.04 1.87 1.88 2a36A4 LYS 6 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2a36A4 LYS 6 HG2 -0.09 -0.01 0.03 -0.04 1.46 1.34 2a36A4 LYS 6 HG3 -0.18 0.09 0.15 -0.04 1.46 1.48 2a36A4 LYS 6 HD2 -0.29 0.05 0.06 -0.04 1.69 1.47 2a36A4 LYS 6 HD3 -0.18 -0.02 0.10 -0.04 1.68 1.53 2a36A4 LYS 6 HE2 -0.08 0.01 -0.00 -0.04 2.99 2.87 2a36A4 LYS 6 HE3 -0.08 0.00 0.01 -0.04 2.99 2.88 2a36A4 HIS 7 H 0.32 0.29 -0.08 -0.55 8.41 8.39 2a36A4 HIS 7 HA 0.05 -0.02 0.45 -0.75 4.63 4.35 2a36A4 HIS 7 HB2 0.12 0.01 -0.16 -0.04 3.26 3.19 2a36A4 HIS 7 HB3 -0.24 0.06 -0.05 -0.04 3.20 2.92 2a36A4 HIS 7 HD2 -0.53 0.04 -0.09 -0.04 6.97 6.35 2a36A4 HIS 7 HE1 -0.10 -0.07 0.06 -0.04 7.75 7.60 2a36A4 ASP 8 H 0.20 0.09 0.14 -0.55 8.40 8.28 2a36A4 ASP 8 HA 0.20 0.03 0.45 -0.75 4.63 4.56 2a36A4 ASP 8 HB2 0.10 0.02 0.05 -0.04 2.71 2.84 2a36A4 ASP 8 HB3 0.07 0.06 0.18 -0.04 2.70 2.97 2a36A4 PHE 9 H -0.04 0.45 0.34 -0.55 8.34 8.55 2a36A4 PHE 9 HA -0.09 0.05 0.51 -0.75 4.62 4.34 2a36A4 PHE 9 HB2 -0.26 0.19 -0.40 -0.04 3.15 2.65 2a36A4 PHE 9 HB3 -0.92 -0.03 -0.15 -0.04 3.06 1.93 2a36A4 PHE 9 HD2 -0.32 0.07 -0.09 -0.04 7.28 6.90 2a36A4 PHE 9 HE2 -0.12 -0.06 -0.11 -0.04 7.38 7.04 2a36A4 PHE 9 HZ 0.06 -0.02 -0.11 -0.04 7.32 7.20 2a36A4 SER 10 H -1.54 0.20 0.04 -0.55 8.46 6.61 2a36A4 SER 10 HA -0.24 0.06 0.94 -0.75 4.49 4.49 2a36A4 SER 10 HB2 -0.28 -0.07 -0.09 -0.04 3.95 3.47 2a36A4 SER 10 HB3 -0.29 0.09 0.11 -0.04 3.93 3.81 2a36A4 ALA 11 H -0.06 0.11 -0.07 -0.55 8.40 7.83 2a36A4 ALA 11 HA 0.20 -0.08 0.25 -0.75 4.34 3.95 2a36A4 ALA 11 HB3 -0.02 0.00 -0.10 -0.04 1.41 1.25 2a36A4 THR 12 H -0.11 0.05 0.13 -0.55 8.28 7.80 2a36A4 THR 12 HA -0.12 0.26 0.82 -0.75 4.39 4.59 2a36A4 THR 12 HB -0.14 -0.06 0.06 -0.04 4.32 4.14 2a36A4 THR 12 HG23 -0.15 -0.01 -0.05 -0.04 1.22 0.97 2a36A4 ALA 13 H -0.16 0.08 0.01 -0.55 8.40 7.78 2a36A4 ALA 13 HA -0.11 0.23 0.78 -0.75 4.34 4.48 2a36A4 ALA 13 HB3 -0.20 -0.01 -0.08 -0.04 1.41 1.08 2a36A4 ASP 14 H -0.07 0.17 0.11 -0.55 8.40 8.07 2a36A4 ASP 14 HA -0.04 0.15 0.38 -0.75 4.63 4.36 2a36A4 ASP 14 HB2 -0.04 -0.05 0.13 -0.04 2.71 2.71 2a36A4 ASP 14 HB3 -0.03 0.06 0.03 -0.04 2.70 2.72 2a36A4 ASP 15 H -0.06 0.03 -0.20 -0.55 8.40 7.62 2a36A4 ASP 15 HA -0.01 0.22 0.53 -0.75 4.63 4.61 2a36A4 ASP 15 HB2 -0.01 0.03 0.23 -0.04 2.71 2.93 2a36A4 ASP 15 HB3 -0.02 0.02 0.08 -0.04 2.70 2.75 2a36A4 GLU 16 H -0.04 0.46 -1.00 -0.55 8.60 7.48 2a36A4 GLU 16 HA 0.01 0.12 1.04 -0.75 4.29 4.71 2a36A4 GLU 16 HB2 -0.10 0.21 0.16 -0.04 2.09 2.32 2a36A4 GLU 16 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 2a36A4 GLU 16 HG2 -0.14 0.07 -0.15 -0.04 2.34 2.07 2a36A4 GLU 16 HG3 -0.25 -0.12 -0.19 -0.04 2.34 1.74 2a36A4 LEU 17 H 0.09 0.23 -0.20 -0.55 8.37 7.94 2a36A4 LEU 17 HA 0.07 0.02 0.51 -0.75 4.35 4.20 2a36A4 LEU 17 HB2 0.10 -0.09 -0.01 -0.04 1.64 1.61 2a36A4 LEU 17 HB3 0.18 0.03 -0.10 -0.04 1.64 1.70 2a36A4 LEU 17 HG 0.11 0.11 -0.05 -0.04 1.64 1.77 2a36A4 LEU 17 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 2a36A4 LEU 17 HD23 0.10 -0.00 -0.16 -0.04 0.89 0.79 2a36A4 SER 18 H 0.07 0.11 0.20 -0.55 8.46 8.29 2a36A4 SER 18 HA 0.01 0.03 0.54 -0.75 4.49 4.31 2a36A4 SER 18 HB2 -0.06 0.23 0.33 -0.04 3.95 4.40 2a36A4 SER 18 HB3 -0.05 -0.12 0.20 -0.04 3.93 3.92 2a36A4 PHE 19 H -0.23 0.49 0.30 -0.55 8.34 8.36 2a36A4 PHE 19 HA 0.07 0.03 0.38 -0.75 4.62 4.35 2a36A4 PHE 19 HB2 0.08 -0.07 0.16 -0.04 3.15 3.27 2a36A4 PHE 19 HB3 0.08 0.17 -0.12 -0.04 3.06 3.15 2a36A4 PHE 19 HD2 0.11 0.14 -0.34 -0.04 7.28 7.16 2a36A4 PHE 19 HE2 0.12 0.08 -0.16 -0.04 7.38 7.38 2a36A4 PHE 19 HZ 0.07 -0.07 -0.21 -0.04 7.32 7.06 2a36A4 ARG 20 H 0.36 0.15 0.17 -0.55 8.46 8.59 2a36A4 ARG 20 HA 0.18 0.11 1.03 -0.75 4.34 4.90 2a36A4 ARG 20 HB2 0.14 0.02 0.03 -0.04 1.90 2.05 2a36A4 ARG 20 HB3 0.11 0.00 0.13 -0.04 1.80 2.00 2a36A4 ARG 20 HG2 0.10 -0.05 -0.25 -0.04 1.67 1.43 2a36A4 ARG 20 HG3 0.08 0.02 -0.01 -0.04 1.67 1.72 2a36A4 ARG 20 HD2 0.07 -0.00 0.11 -0.04 3.22 3.36 2a36A4 ARG 20 HD3 0.05 0.02 -0.01 -0.04 3.22 3.23 2a36A4 LYS 21 H 0.16 0.08 0.13 -0.55 8.42 8.23 2a36A4 LYS 21 HA 0.22 0.01 0.48 -0.75 4.32 4.27 2a36A4 LYS 21 HB2 0.12 -0.03 0.15 -0.04 1.87 2.08 2a36A4 LYS 21 HB3 0.09 0.07 -0.05 -0.04 1.79 1.86 2a36A4 LYS 21 HG2 0.10 0.09 -0.11 -0.04 1.46 1.50 2a36A4 LYS 21 HG3 0.19 -0.10 -0.16 -0.04 1.46 1.34 2a36A4 LYS 21 HD2 0.21 0.07 0.05 -0.04 1.69 1.98 2a36A4 LYS 21 HD3 0.15 -0.09 0.11 -0.04 1.68 1.81 2a36A4 LYS 21 HE2 0.08 0.01 0.03 -0.04 2.99 3.06 2a36A4 LYS 21 HE3 0.08 0.06 -0.01 -0.04 2.99 3.08 2a36A4 THR 22 H 0.07 0.25 0.25 -0.55 8.28 8.30 2a36A4 THR 22 HA 0.01 -0.04 0.26 -0.75 4.39 3.87 2a36A4 THR 22 HB 0.04 0.33 0.30 -0.04 4.32 4.95 2a36A4 THR 22 HG23 0.02 -0.02 0.06 -0.04 1.22 1.24 2a36A4 GLN 23 H 0.07 0.41 -0.33 -0.55 8.47 8.08 2a36A4 GLN 23 HA 0.01 0.13 0.92 -0.75 4.36 4.67 2a36A4 GLN 23 HB2 0.10 -0.02 0.07 -0.04 2.15 2.26 2a36A4 GLN 23 HB3 0.03 0.07 -0.01 -0.04 2.02 2.07 2a36A4 GLN 23 HG2 0.03 0.01 0.09 -0.04 2.40 2.49 2a36A4 GLN 23 HG3 0.04 0.02 -0.03 -0.04 2.39 2.38 2a36A4 GLN 23 HE21 0.04 0.03 0.03 -0.04 6.97 7.03 2a36A4 GLN 23 HE22 0.06 -0.02 0.01 -0.04 7.69 7.70 2a36A4 ILE 24 H -0.02 0.11 0.22 -0.55 8.25 8.01 2a36A4 ILE 24 HA -0.08 0.03 0.80 -0.75 4.18 4.17 2a36A4 ILE 24 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 2a36A4 ILE 24 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.42 2a36A4 ILE 24 HG13 -0.02 -0.02 0.10 -0.04 1.21 1.24 2a36A4 ILE 24 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.74 2a36A4 ILE 24 HD13 -0.00 0.01 0.05 -0.04 0.88 0.89 2a36A4 LEU 25 H -0.09 0.82 0.45 -0.55 8.37 8.99 2a36A4 LEU 25 HA -0.04 0.19 0.98 -0.75 4.35 4.73 2a36A4 LEU 25 HB2 -0.14 -0.01 -0.06 -0.04 1.64 1.39 2a36A4 LEU 25 HB3 -0.04 -0.03 -0.10 -0.04 1.64 1.42 2a36A4 LEU 25 HG -0.13 0.06 -0.28 -0.04 1.64 1.25 2a36A4 LEU 25 HD13 -0.86 0.04 -0.21 -0.04 0.93 -0.14 2a36A4 LEU 25 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.69 2a36A4 LYS 26 H 0.01 0.44 0.26 -0.55 8.42 8.57 2a36A4 LYS 26 HA 0.00 0.21 0.71 -0.75 4.32 4.50 2a36A4 LYS 26 HB2 0.01 0.04 0.18 -0.04 1.87 2.06 2a36A4 LYS 26 HB3 0.02 -0.29 0.39 -0.04 1.79 1.87 2a36A4 LYS 26 HG2 0.01 -0.08 -0.05 -0.04 1.46 1.30 2a36A4 LYS 26 HG3 0.01 0.28 0.03 -0.04 1.46 1.73 2a36A4 LYS 26 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 2a36A4 LYS 26 HD3 0.01 -0.12 -0.03 -0.04 1.68 1.50 2a36A4 LYS 26 HE2 0.00 -0.08 -0.02 -0.04 2.99 2.85 2a36A4 LYS 26 HE3 0.00 0.17 0.01 -0.04 2.99 3.13 2a36A4 ILE 27 H 0.01 0.24 0.08 -0.55 8.25 8.03 2a36A4 ILE 27 HA 0.05 0.01 0.44 -0.75 4.18 3.93 2a36A4 ILE 27 HB 0.03 -0.02 -0.15 -0.04 1.89 1.71 2a36A4 ILE 27 HG12 0.01 -0.01 -0.24 -0.04 1.49 1.21 2a36A4 ILE 27 HG13 0.01 0.07 -0.16 -0.04 1.21 1.08 2a36A4 ILE 27 HG23 0.14 0.01 -0.20 -0.04 0.93 0.84 2a36A4 ILE 27 HD13 0.03 0.02 -0.22 -0.04 0.88 0.67 2a36A4 LEU 28 H -0.00 0.18 0.28 -0.55 8.37 8.29 2a36A4 LEU 28 HA -0.02 0.16 0.65 -0.75 4.35 4.38 2a36A4 LEU 28 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 2a36A4 LEU 28 HB3 0.00 0.07 -0.27 -0.04 1.64 1.41 2a36A4 LEU 28 HG 0.00 0.28 0.04 -0.04 1.64 1.92 2a36A4 LEU 28 HD13 -0.00 -0.03 -0.20 -0.04 0.93 0.66 2a36A4 LEU 28 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.63 2a36A4 ASN 29 H -0.05 0.25 0.25 -0.55 8.53 8.44 2a36A4 ASN 29 HA -0.09 0.13 0.79 -0.75 4.76 4.84 2a36A4 ASN 29 HB2 -0.03 0.14 -0.11 -0.04 2.88 2.84 2a36A4 ASN 29 HB3 -0.02 -0.00 0.12 -0.04 2.79 2.85 2a36A4 ASN 29 HD21 -0.02 -0.09 0.01 -0.04 7.03 6.90 2a36A4 ASN 29 HD22 -0.01 -0.05 -0.12 -0.04 7.74 7.52 2a36A4 MET 30 H -0.20 0.35 0.09 -0.55 8.47 8.16 2a36A4 MET 30 HA -0.46 0.10 0.79 -0.75 4.52 4.19 2a36A4 MET 30 HB2 -0.87 0.05 -0.15 -0.04 2.15 1.14 2a36A4 MET 30 HB3 -2.08 0.01 -0.09 -0.04 2.03 -0.17 2a36A4 MET 30 HG2 -0.29 -0.06 -0.01 -0.04 2.63 2.24 2a36A4 MET 30 HG3 -0.27 0.06 -0.02 -0.04 2.56 2.29 2a36A4 MET 30 HE3 -0.07 0.00 -0.21 -0.04 2.10 1.79 2a36A4 GLU 31 H -0.10 0.14 -0.02 -0.55 8.60 8.08 2a36A4 GLU 31 HA -0.04 0.07 0.29 -0.75 4.29 3.87 2a36A4 GLU 31 HB2 -0.06 0.11 -0.15 -0.04 2.09 1.95 2a36A4 GLU 31 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.87 2a36A4 GLU 31 HG2 -0.05 -0.07 0.10 -0.04 2.34 2.29 2a36A4 GLU 31 HG3 -0.05 0.05 0.15 -0.04 2.34 2.45 2a36A4 ASP 32 H -0.01 0.18 0.04 -0.55 8.40 8.06 2a36A4 ASP 32 HA 0.02 0.16 0.48 -0.75 4.63 4.53 2a36A4 ASP 32 HB2 0.02 -0.00 0.03 -0.04 2.71 2.72 2a36A4 ASP 32 HB3 0.03 0.04 0.10 -0.04 2.70 2.83 2a36A4 ASP 33 H 0.05 -0.11 -0.55 -0.55 8.40 7.24 2a36A4 ASP 33 HA 0.10 0.24 0.72 -0.75 4.63 4.93 2a36A4 ASP 33 HB2 0.14 0.02 -0.10 -0.04 2.71 2.73 2a36A4 ASP 33 HB3 0.23 0.13 0.35 -0.04 2.70 3.37 2a36A4 SER 34 H 0.06 0.29 -0.09 -0.55 8.46 8.17 2a36A4 SER 34 HA 0.13 0.06 0.31 -0.75 4.49 4.24 2a36A4 SER 34 HB2 0.01 0.01 0.05 -0.04 3.95 3.99 2a36A4 SER 34 HB3 0.03 0.04 0.16 -0.04 3.93 4.12 2a36A4 ASN 35 H 0.06 0.11 -1.23 -0.55 8.53 6.92 2a36A4 ASN 35 HA -0.29 0.15 0.70 -0.75 4.76 4.57 2a36A4 ASN 35 HB2 -0.14 -0.07 -0.21 -0.04 2.88 2.42 2a36A4 ASN 35 HB3 -0.77 -0.02 -0.10 -0.04 2.79 1.86 2a36A4 ASN 35 HD21 -0.47 -0.12 0.11 -0.04 7.03 6.50 2a36A4 ASN 35 HD22 -0.20 0.02 0.04 -0.04 7.74 7.56 2a36A4 TRP 36 H 0.16 0.07 0.08 -0.55 7.97 7.74 2a36A4 TRP 36 HA 0.02 0.34 0.99 -0.75 4.62 5.22 2a36A4 TRP 36 HB2 0.05 -0.03 0.13 -0.04 3.23 3.33 2a36A4 TRP 36 HB3 0.05 0.01 0.00 -0.04 3.23 3.25 2a36A4 TRP 36 HD1 0.02 -0.01 -0.08 -0.04 7.22 7.11 2a36A4 TRP 36 HE1 0.01 0.03 -0.09 -0.04 10.20 10.11 2a36A4 TRP 36 HE3 -0.04 0.03 -0.61 -0.04 7.59 6.92 2a36A4 TRP 36 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.38 2a36A4 TRP 36 HZ3 -0.33 0.04 -0.08 -0.04 7.13 6.72 2a36A4 TRP 36 HH2 -0.06 0.03 -0.05 -0.04 7.19 7.07 2a36A4 TYR 37 H 0.31 0.45 0.19 -0.55 8.29 8.69 2a36A4 TYR 37 HA 0.08 0.15 0.85 -0.75 4.56 4.88 2a36A4 TYR 37 HB2 0.05 0.08 -0.01 -0.04 3.06 3.15 2a36A4 TYR 37 HB3 0.04 -0.01 -0.15 -0.04 2.98 2.81 2a36A4 TYR 37 HD2 0.01 -0.02 -0.36 -0.04 7.15 6.74 2a36A4 TYR 37 HE2 -0.03 -0.01 -0.15 -0.04 6.85 6.63 2a36A4 ARG 38 H 0.05 0.73 0.28 -0.55 8.46 8.98 2a36A4 ARG 38 HA 0.10 0.16 0.75 -0.75 4.34 4.60 2a36A4 ARG 38 HB2 0.04 0.01 0.11 -0.04 1.90 2.02 2a36A4 ARG 38 HB3 0.02 -0.11 0.24 -0.04 1.80 1.91 2a36A4 ARG 38 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.56 2a36A4 ARG 38 HG3 0.04 0.06 -0.17 -0.04 1.67 1.56 2a36A4 ARG 38 HD2 0.03 0.05 -0.08 -0.04 3.22 3.18 2a36A4 ARG 38 HD3 0.05 -0.01 -0.09 -0.04 3.22 3.14 2a36A4 ALA 39 H 0.10 0.52 0.04 -0.55 8.40 8.51 2a36A4 ALA 39 HA 0.05 0.22 1.02 -0.75 4.34 4.87 2a36A4 ALA 39 HB3 0.08 -0.01 -0.18 -0.04 1.41 1.25 2a36A4 GLU 40 H 0.03 0.56 0.40 -0.55 8.60 9.04 2a36A4 GLU 40 HA 0.04 0.55 1.22 -0.75 4.29 5.34 2a36A4 GLU 40 HB2 0.02 -0.04 -0.04 -0.04 2.09 1.98 2a36A4 GLU 40 HB3 0.02 0.02 -0.14 -0.04 1.99 1.84 2a36A4 GLU 40 HG2 0.01 0.06 -0.01 -0.04 2.34 2.37 2a36A4 GLU 40 HG3 0.02 -0.07 -0.30 -0.04 2.34 1.95 2a36A4 LEU 41 H 0.03 0.35 0.32 -0.55 8.37 8.53 2a36A4 LEU 41 HA 0.03 0.08 0.63 -0.75 4.35 4.33 2a36A4 LEU 41 HB2 0.05 0.13 -0.10 -0.04 1.64 1.68 2a36A4 LEU 41 HB3 0.06 0.01 0.04 -0.04 1.64 1.71 2a36A4 LEU 41 HG 0.04 -0.06 0.08 -0.04 1.64 1.66 2a36A4 LEU 41 HD13 0.08 0.04 0.02 -0.04 0.93 1.02 2a36A4 LEU 41 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 2a36A4 ASP 42 H 0.02 0.22 0.14 -0.55 8.40 8.23 2a36A4 ASP 42 HA 0.02 0.05 0.35 -0.75 4.63 4.29 2a36A4 ASP 42 HB2 0.03 -0.00 -0.37 -0.04 2.71 2.33 2a36A4 ASP 42 HB3 0.02 0.05 0.12 -0.04 2.70 2.86 2a36A4 GLY 43 H 0.02 -0.16 -0.97 -0.55 8.43 6.77 2a36A4 GLY 43 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 2a36A4 GLY 43 HA3 0.01 0.24 0.94 -0.51 4.01 4.69 2a36A4 LYS 44 H 0.02 0.16 0.16 -0.55 8.42 8.21 2a36A4 LYS 44 HA 0.02 0.18 0.92 -0.75 4.32 4.69 2a36A4 LYS 44 HB2 0.03 0.01 0.07 -0.04 1.87 1.95 2a36A4 LYS 44 HB3 0.02 0.02 -0.08 -0.04 1.79 1.71 2a36A4 LYS 44 HG2 0.02 0.07 -0.56 -0.04 1.46 0.95 2a36A4 LYS 44 HG3 0.02 0.02 -0.13 -0.04 1.46 1.33 2a36A4 LYS 44 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 2a36A4 LYS 44 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 2a36A4 LYS 44 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2a36A4 LYS 44 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2a36A4 GLU 45 H 0.02 0.18 0.09 -0.55 8.60 8.35 2a36A4 GLU 45 HA 0.03 0.39 0.95 -0.75 4.29 4.90 2a36A4 GLU 45 HB2 0.02 -0.04 0.03 -0.04 2.09 2.05 2a36A4 GLU 45 HB3 0.02 -0.03 0.18 -0.04 1.99 2.12 2a36A4 GLU 45 HG2 0.02 -0.05 -0.12 -0.04 2.34 2.15 2a36A4 GLU 45 HG3 0.03 0.14 -0.16 -0.04 2.34 2.30 2a36A4 GLY 46 H 0.06 0.63 0.25 -0.55 8.43 8.82 2a36A4 GLY 46 HA2 0.04 0.25 0.94 -0.51 4.01 4.73 2a36A4 GLY 46 HA3 0.06 -0.04 0.15 -0.51 4.01 3.67 2a36A4 LEU 47 H 0.04 0.80 0.47 -0.55 8.37 9.13 2a36A4 LEU 47 HA 0.16 0.55 0.65 -0.75 4.35 4.96 2a36A4 LEU 47 HB2 -0.02 0.06 0.14 -0.04 1.64 1.78 2a36A4 LEU 47 HB3 0.09 -0.09 -0.03 -0.04 1.64 1.57 2a36A4 LEU 47 HG 0.08 -0.02 -0.05 -0.04 1.64 1.62 2a36A4 LEU 47 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2a36A4 LEU 47 HD23 0.20 -0.02 -0.26 -0.04 0.89 0.76 2a36A4 ILE 48 H 0.32 0.31 0.34 -0.55 8.25 8.67 2a36A4 ILE 48 HA 0.30 0.13 0.76 -0.75 4.18 4.61 2a36A4 ILE 48 HB 0.44 0.05 -0.06 -0.04 1.89 2.28 2a36A4 ILE 48 HG12 0.14 -0.09 -0.34 -0.04 1.49 1.16 2a36A4 ILE 48 HG13 0.13 0.02 -0.23 -0.04 1.21 1.09 2a36A4 ILE 48 HG23 0.29 0.10 -0.34 -0.04 0.93 0.94 2a36A4 ILE 48 HD13 0.19 -0.02 -0.11 -0.04 0.88 0.91 2a36A4 PRO 49 HA -0.86 0.05 0.36 -0.51 4.44 3.47 2a36A4 PRO 49 HB2 -0.68 -0.09 -0.02 -0.04 2.28 1.45 2a36A4 PRO 49 HB3 -0.97 0.04 0.08 -0.04 2.02 1.13 2a36A4 PRO 49 HG2 -0.42 0.07 0.00 -0.04 2.03 1.64 2a36A4 PRO 49 HG3 -2.94 0.05 -0.02 -0.04 2.03 -0.93 2a36A4 PRO 49 HD2 0.09 0.23 0.12 -0.04 3.68 4.08 2a36A4 PRO 49 HD3 -0.11 0.06 0.10 -0.04 3.65 3.65 2a36A4 SER 50 H -0.65 0.37 0.36 -0.55 8.46 7.99 2a36A4 SER 50 HA -0.38 0.11 0.60 -0.75 4.49 4.06 2a36A4 SER 50 HB2 -0.49 0.13 0.01 -0.04 3.95 3.56 2a36A4 SER 50 HB3 -0.37 -0.04 0.09 -0.04 3.93 3.58 2a36A4 ASN 51 H -0.23 0.05 0.01 -0.55 8.53 7.81 2a36A4 ASN 51 HA -0.06 0.15 0.41 -0.75 4.76 4.51 2a36A4 ASN 51 HB2 -0.04 -0.07 0.11 -0.04 2.88 2.84 2a36A4 ASN 51 HB3 0.12 0.05 -0.06 -0.04 2.79 2.85 2a36A4 ASN 51 HD21 -0.12 -0.05 -0.04 -0.04 7.03 6.79 2a36A4 ASN 51 HD22 -0.07 0.01 0.01 -0.04 7.74 7.65 2a36A4 TYR 52 H 0.20 0.10 -0.68 -0.55 8.29 7.36 2a36A4 TYR 52 HA 0.23 0.17 0.50 -0.75 4.56 4.71 2a36A4 TYR 52 HB2 0.16 0.07 -0.10 -0.04 3.06 3.15 2a36A4 TYR 52 HB3 0.37 0.07 -0.08 -0.04 2.98 3.31 2a36A4 TYR 52 HD2 0.06 -0.03 -0.34 -0.04 7.15 6.80 2a36A4 TYR 52 HE2 0.11 0.05 -0.03 -0.04 6.85 6.94 2a36A4 ILE 53 H 0.01 0.36 -0.40 -0.55 8.25 7.67 2a36A4 ILE 53 HA -0.07 -0.05 1.04 -0.75 4.18 4.35 2a36A4 ILE 53 HB -0.18 0.05 -0.09 -0.04 1.89 1.63 2a36A4 ILE 53 HG12 -0.16 -0.01 -0.25 -0.04 1.49 1.03 2a36A4 ILE 53 HG13 -0.11 0.03 -0.37 -0.04 1.21 0.72 2a36A4 ILE 53 HG23 -0.08 -0.04 -0.34 -0.04 0.93 0.43 2a36A4 ILE 53 HD13 -0.11 -0.04 -0.28 -0.04 0.88 0.40 2a36A4 GLU 54 H -0.09 0.75 0.36 -0.55 8.60 9.08 2a36A4 GLU 54 HA -0.09 0.13 0.74 -0.75 4.29 4.32 2a36A4 GLU 54 HB2 -0.07 0.04 -0.20 -0.04 2.09 1.82 2a36A4 GLU 54 HB3 -0.05 -0.02 -0.08 -0.04 1.99 1.80 2a36A4 GLU 54 HG2 -0.08 -0.03 0.07 -0.04 2.34 2.26 2a36A4 GLU 54 HG3 -0.07 0.04 0.10 -0.04 2.34 2.37 2a36A4 MET 55 H -0.08 0.16 0.15 -0.55 8.47 8.15 2a36A4 MET 55 HA -0.04 0.02 0.59 -0.75 4.52 4.33 2a36A4 MET 55 HB2 -0.10 0.02 0.17 -0.04 2.15 2.20 2a36A4 MET 55 HB3 -0.13 -0.01 -0.07 -0.04 2.03 1.77 2a36A4 MET 55 HG2 -0.03 0.12 0.12 -0.04 2.63 2.80 2a36A4 MET 55 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 2a36A4 MET 55 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 2a36A4 LYS 56 H -0.03 0.29 0.38 -0.55 8.42 8.51 2a36A4 LYS 56 HA 0.01 0.15 0.62 -0.75 4.32 4.35 2a36A4 LYS 56 HB2 -0.02 -0.08 -0.01 -0.04 1.87 1.72 2a36A4 LYS 56 HB3 -0.01 0.04 -0.16 -0.04 1.79 1.62 2a36A4 LYS 56 HG2 0.01 0.03 0.15 -0.04 1.46 1.61 2a36A4 LYS 56 HG3 0.00 0.00 0.05 -0.04 1.46 1.48 2a36A4 LYS 56 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 2a36A4 LYS 56 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2a36A4 LYS 56 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2a36A4 LYS 56 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2a36A4 ASN 57 H -0.04 -0.03 -0.45 -0.55 8.53 7.46 2a36A4 ASN 57 HA 0.01 0.23 0.76 -0.75 4.76 5.00 2a36A4 ASN 57 HB2 -0.02 0.05 0.20 -0.04 2.88 3.07 2a36A4 ASN 57 HB3 -0.02 0.01 0.22 -0.04 2.79 2.96 2a36A4 ASN 57 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 2a36A4 ASN 57 HD22 0.01 0.13 0.04 -0.04 7.74 7.88 2a36A4 HIS 58 H 0.09 0.22 -0.44 -0.55 8.41 7.74 2a36A4 HIS 58 HA -0.01 -0.04 0.42 -0.75 4.63 4.25 2a36A4 HIS 58 HB2 -0.01 0.02 0.07 -0.04 3.26 3.31 2a36A4 HIS 58 HB3 -0.01 -0.01 0.00 -0.04 3.20 3.14 2a36A4 HIS 58 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2a36A4 HIS 58 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.68 2a36A4 ASP 59 H 0.05 0.06 0.16 -0.55 8.40 8.12 2a36A4 ASP 59 HA 0.04 0.03 0.21 -0.75 4.63 4.15 2a36A4 ASP 59 HB2 0.07 0.08 -0.38 -0.04 2.71 2.43 2a36A4 ASP 59 HB3 0.03 0.01 0.07 -0.04 2.70 2.77