============================================================================= 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 4.711 1.043 11.179 -99.200 -91.000 PHE 9 1.000 2.503 7.283 4.809 -99.200 -91.000 PHE 19 1.000 -1.356 2.021 4.309 -99.200 -91.000 TRP 36 1.040 7.767 5.840 -1.770 -99.200 -91.000 TRP6 36 1.020 6.449 6.450 0.092 -99.200 -91.000 TYR 37 0.840 5.687 -2.981 -3.467 -99.200 -91.000 TYR 52 0.840 4.691 4.256 7.633 -99.200 -91.000 HIS 58 0.900 6.603 -15.619 1.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a36A8 MET 1 HA -0.07 -0.12 0.25 -0.75 4.52 3.83 2a36A8 MET 1 HB2 -0.07 0.03 0.10 -0.04 2.15 2.17 2a36A8 MET 1 HB3 -0.11 0.02 -0.03 -0.04 2.03 1.88 2a36A8 MET 1 HG2 -0.12 -0.06 -0.06 -0.04 2.63 2.34 2a36A8 MET 1 HG3 -0.09 -0.04 0.06 -0.04 2.56 2.45 2a36A8 MET 1 HE3 -0.06 -0.00 0.01 -0.04 2.10 2.00 2a36A8 GLU 2 H -0.08 0.15 0.15 -0.55 8.60 8.28 2a36A8 GLU 2 HA -0.06 0.23 1.00 -0.75 4.29 4.71 2a36A8 GLU 2 HB2 -0.04 -0.03 -0.04 -0.04 2.09 1.93 2a36A8 GLU 2 HB3 -0.04 0.10 -0.06 -0.04 1.99 1.95 2a36A8 GLU 2 HG2 -0.05 0.02 -0.05 -0.04 2.34 2.22 2a36A8 GLU 2 HG3 -0.05 -0.09 -0.06 -0.04 2.34 2.10 2a36A8 ALA 3 H -0.07 0.60 0.33 -0.55 8.40 8.71 2a36A8 ALA 3 HA -0.06 -0.43 0.95 -0.75 4.34 4.05 2a36A8 ALA 3 HB3 -0.07 0.01 -0.14 -0.04 1.41 1.16 2a36A8 ILE 4 H -0.05 0.41 0.38 -0.55 8.25 8.44 2a36A8 ILE 4 HA -0.10 0.22 1.10 -0.75 4.18 4.64 2a36A8 ILE 4 HB -0.05 -0.07 0.04 -0.04 1.89 1.77 2a36A8 ILE 4 HG12 -0.07 -0.11 -0.11 -0.04 1.49 1.17 2a36A8 ILE 4 HG13 -0.08 0.38 -0.04 -0.04 1.21 1.43 2a36A8 ILE 4 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.74 2a36A8 ILE 4 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 2a36A8 ALA 5 H -0.17 0.63 0.19 -0.55 8.40 8.50 2a36A8 ALA 5 HA -0.10 0.06 1.16 -0.75 4.34 4.70 2a36A8 ALA 5 HB3 -0.56 0.02 -0.16 -0.04 1.41 0.66 2a36A8 LYS 6 H -0.08 0.21 0.15 -0.55 8.42 8.15 2a36A8 LYS 6 HA -0.00 -0.26 1.12 -0.75 4.32 4.42 2a36A8 LYS 6 HB2 -0.07 -0.03 0.06 -0.04 1.87 1.79 2a36A8 LYS 6 HB3 -0.15 0.07 0.21 -0.04 1.79 1.89 2a36A8 LYS 6 HG2 -0.17 0.04 0.02 -0.04 1.46 1.30 2a36A8 LYS 6 HG3 -0.04 -0.08 -0.07 -0.04 1.46 1.23 2a36A8 LYS 6 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2a36A8 LYS 6 HD3 -0.06 0.02 0.00 -0.04 1.68 1.60 2a36A8 LYS 6 HE2 -0.08 0.02 0.01 -0.04 2.99 2.90 2a36A8 LYS 6 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2a36A8 HIS 7 H 0.24 0.26 -0.06 -0.55 8.41 8.30 2a36A8 HIS 7 HA 0.06 -0.02 0.44 -0.75 4.63 4.36 2a36A8 HIS 7 HB2 0.15 0.01 -0.17 -0.04 3.26 3.21 2a36A8 HIS 7 HB3 -0.20 0.06 -0.04 -0.04 3.20 2.98 2a36A8 HIS 7 HD2 -0.07 -0.14 0.16 -0.04 6.97 6.89 2a36A8 HIS 7 HE1 -0.14 -0.04 0.02 -0.04 7.75 7.55 2a36A8 ASP 8 H 0.26 0.09 0.14 -0.55 8.40 8.33 2a36A8 ASP 8 HA 0.32 0.03 0.47 -0.75 4.63 4.69 2a36A8 ASP 8 HB2 0.14 -0.03 0.18 -0.04 2.71 2.97 2a36A8 ASP 8 HB3 0.12 0.04 -0.04 -0.04 2.70 2.78 2a36A8 PHE 9 H 0.16 0.42 0.33 -0.55 8.34 8.70 2a36A8 PHE 9 HA -0.00 0.04 0.52 -0.75 4.62 4.42 2a36A8 PHE 9 HB2 -0.06 0.20 -0.42 -0.04 3.15 2.83 2a36A8 PHE 9 HB3 -0.74 -0.05 -0.12 -0.04 3.06 2.10 2a36A8 PHE 9 HD2 -0.93 -0.00 -0.25 -0.04 7.28 6.06 2a36A8 PHE 9 HE2 -0.30 -0.09 -0.23 -0.04 7.38 6.72 2a36A8 PHE 9 HZ 0.11 -0.02 -0.10 -0.04 7.32 7.27 2a36A8 SER 10 H -0.84 0.21 0.03 -0.55 8.46 7.31 2a36A8 SER 10 HA 0.01 0.10 1.00 -0.75 4.49 4.84 2a36A8 SER 10 HB2 -0.15 0.06 0.17 -0.04 3.95 3.98 2a36A8 SER 10 HB3 -0.05 0.03 0.06 -0.04 3.93 3.93 2a36A8 ALA 11 H 0.16 0.12 -0.06 -0.55 8.40 8.07 2a36A8 ALA 11 HA 0.30 -0.09 0.24 -0.75 4.34 4.03 2a36A8 ALA 11 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 2a36A8 THR 12 H 0.03 0.02 0.14 -0.55 8.28 7.92 2a36A8 THR 12 HA -0.03 0.27 0.83 -0.75 4.39 4.70 2a36A8 THR 12 HB -0.08 -0.07 0.07 -0.04 4.32 4.20 2a36A8 THR 12 HG23 -0.14 -0.01 -0.03 -0.04 1.22 1.00 2a36A8 ALA 13 H -0.12 0.04 0.05 -0.55 8.40 7.82 2a36A8 ALA 13 HA -0.11 0.24 0.83 -0.75 4.34 4.54 2a36A8 ALA 13 HB3 -0.21 -0.01 -0.06 -0.04 1.41 1.09 2a36A8 ASP 14 H -0.06 0.18 0.11 -0.55 8.40 8.08 2a36A8 ASP 14 HA -0.03 0.15 0.39 -0.75 4.63 4.39 2a36A8 ASP 14 HB2 -0.02 0.06 0.05 -0.04 2.71 2.75 2a36A8 ASP 14 HB3 -0.03 0.04 0.12 -0.04 2.70 2.79 2a36A8 ASP 15 H -0.06 0.03 -0.20 -0.55 8.40 7.63 2a36A8 ASP 15 HA -0.02 0.23 0.52 -0.75 4.63 4.61 2a36A8 ASP 15 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.68 2a36A8 ASP 15 HB3 -0.04 -0.04 0.12 -0.04 2.70 2.70 2a36A8 GLU 16 H -0.04 0.46 -0.98 -0.55 8.60 7.50 2a36A8 GLU 16 HA -0.01 0.01 1.16 -0.75 4.29 4.69 2a36A8 GLU 16 HB2 -0.07 0.23 0.20 -0.04 2.09 2.42 2a36A8 GLU 16 HB3 -0.05 0.05 0.04 -0.04 1.99 1.99 2a36A8 GLU 16 HG2 -0.15 0.04 -0.26 -0.04 2.34 1.92 2a36A8 GLU 16 HG3 -0.24 -0.14 -0.04 -0.04 2.34 1.88 2a36A8 LEU 17 H 0.04 0.24 0.08 -0.55 8.37 8.19 2a36A8 LEU 17 HA 0.03 0.04 0.52 -0.75 4.35 4.19 2a36A8 LEU 17 HB2 0.07 -0.09 -0.09 -0.04 1.64 1.50 2a36A8 LEU 17 HB3 0.13 -0.01 -0.12 -0.04 1.64 1.61 2a36A8 LEU 17 HG 0.07 -0.01 -0.03 -0.04 1.64 1.63 2a36A8 LEU 17 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.74 2a36A8 LEU 17 HD23 0.17 0.04 -0.20 -0.04 0.89 0.86 2a36A8 SER 18 H 0.02 0.12 0.21 -0.55 8.46 8.26 2a36A8 SER 18 HA -0.22 0.05 0.54 -0.75 4.49 4.10 2a36A8 SER 18 HB2 0.00 -0.21 0.23 -0.04 3.95 3.93 2a36A8 SER 18 HB3 0.01 -0.01 0.17 -0.04 3.93 4.06 2a36A8 PHE 19 H -0.27 0.49 0.33 -0.55 8.34 8.33 2a36A8 PHE 19 HA 0.07 0.04 0.40 -0.75 4.62 4.38 2a36A8 PHE 19 HB2 0.07 -0.08 0.15 -0.04 3.15 3.24 2a36A8 PHE 19 HB3 0.06 0.17 -0.06 -0.04 3.06 3.19 2a36A8 PHE 19 HD2 0.10 0.03 -0.49 -0.04 7.28 6.87 2a36A8 PHE 19 HE2 0.12 0.12 -0.19 -0.04 7.38 7.39 2a36A8 PHE 19 HZ -0.01 -0.02 -0.21 -0.04 7.32 7.05 2a36A8 ARG 20 H 0.32 0.15 0.17 -0.55 8.46 8.54 2a36A8 ARG 20 HA 0.25 0.11 1.01 -0.75 4.34 4.95 2a36A8 ARG 20 HB2 0.12 0.03 0.10 -0.04 1.90 2.11 2a36A8 ARG 20 HB3 0.12 0.01 0.04 -0.04 1.80 1.93 2a36A8 ARG 20 HG2 0.12 -0.04 0.00 -0.04 1.67 1.71 2a36A8 ARG 20 HG3 0.08 0.06 -0.03 -0.04 1.67 1.74 2a36A8 ARG 20 HD2 0.12 -0.01 -0.07 -0.04 3.22 3.22 2a36A8 ARG 20 HD3 0.12 -0.01 0.04 -0.04 3.22 3.33 2a36A8 LYS 21 H 0.16 0.06 0.10 -0.55 8.42 8.20 2a36A8 LYS 21 HA 0.13 0.02 0.52 -0.75 4.32 4.24 2a36A8 LYS 21 HB2 0.10 -0.02 0.14 -0.04 1.87 2.04 2a36A8 LYS 21 HB3 0.05 0.08 -0.07 -0.04 1.79 1.81 2a36A8 LYS 21 HG2 0.03 0.10 -0.24 -0.04 1.46 1.30 2a36A8 LYS 21 HG3 0.18 -0.21 -0.11 -0.04 1.46 1.28 2a36A8 LYS 21 HD2 0.18 -0.17 0.07 -0.04 1.69 1.73 2a36A8 LYS 21 HD3 0.10 0.02 0.03 -0.04 1.68 1.79 2a36A8 LYS 21 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2a36A8 LYS 21 HE3 0.02 0.11 -0.08 -0.04 2.99 2.99 2a36A8 THR 22 H -0.01 0.23 0.16 -0.55 8.28 8.11 2a36A8 THR 22 HA -0.03 -0.03 0.26 -0.75 4.39 3.83 2a36A8 THR 22 HB 0.01 -0.06 -0.50 -0.04 4.32 3.73 2a36A8 THR 22 HG23 0.01 0.03 0.01 -0.04 1.22 1.24 2a36A8 GLN 23 H -0.04 0.41 -0.17 -0.55 8.47 8.12 2a36A8 GLN 23 HA -0.02 0.12 0.63 -0.75 4.36 4.34 2a36A8 GLN 23 HB2 0.01 0.15 0.14 -0.04 2.15 2.41 2a36A8 GLN 23 HB3 -0.06 0.04 -0.02 -0.04 2.02 1.94 2a36A8 GLN 23 HG2 0.02 0.02 0.09 -0.04 2.40 2.48 2a36A8 GLN 23 HG3 0.06 -0.04 0.02 -0.04 2.39 2.40 2a36A8 GLN 23 HE21 0.05 -0.01 0.07 -0.04 6.97 7.04 2a36A8 GLN 23 HE22 0.01 -0.05 0.14 -0.04 7.69 7.75 2a36A8 ILE 24 H -0.04 0.14 0.19 -0.55 8.25 7.99 2a36A8 ILE 24 HA -0.09 0.17 1.04 -0.75 4.18 4.54 2a36A8 ILE 24 HB -0.04 0.02 -0.04 -0.04 1.89 1.79 2a36A8 ILE 24 HG12 -0.02 -0.03 0.21 -0.04 1.49 1.60 2a36A8 ILE 24 HG13 -0.02 0.01 0.05 -0.04 1.21 1.21 2a36A8 ILE 24 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.80 2a36A8 ILE 24 HD13 -0.02 -0.02 0.04 -0.04 0.88 0.84 2a36A8 LEU 25 H -0.10 0.72 0.37 -0.55 8.37 8.82 2a36A8 LEU 25 HA -0.02 0.23 1.01 -0.75 4.35 4.82 2a36A8 LEU 25 HB2 -0.07 -0.03 -0.09 -0.04 1.64 1.41 2a36A8 LEU 25 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.48 2a36A8 LEU 25 HG -0.14 0.03 -0.23 -0.04 1.64 1.26 2a36A8 LEU 25 HD13 0.04 0.01 -0.29 -0.04 0.93 0.65 2a36A8 LEU 25 HD23 -0.44 -0.03 -0.27 -0.04 0.89 0.10 2a36A8 LYS 26 H -0.00 0.43 0.27 -0.55 8.42 8.56 2a36A8 LYS 26 HA -0.04 0.23 0.70 -0.75 4.32 4.46 2a36A8 LYS 26 HB2 -0.01 0.11 0.20 -0.04 1.87 2.13 2a36A8 LYS 26 HB3 -0.00 -0.36 0.39 -0.04 1.79 1.78 2a36A8 LYS 26 HG2 -0.01 -0.10 -0.01 -0.04 1.46 1.31 2a36A8 LYS 26 HG3 -0.03 0.19 -0.09 -0.04 1.46 1.50 2a36A8 LYS 26 HD2 -0.03 0.23 0.06 -0.04 1.69 1.90 2a36A8 LYS 26 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.58 2a36A8 LYS 26 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.83 2a36A8 LYS 26 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 2a36A8 ILE 27 H -0.09 0.24 0.06 -0.55 8.25 7.92 2a36A8 ILE 27 HA -0.13 0.01 0.39 -0.75 4.18 3.70 2a36A8 ILE 27 HB -0.22 0.02 -0.09 -0.04 1.89 1.56 2a36A8 ILE 27 HG12 -0.13 0.10 -0.14 -0.04 1.49 1.28 2a36A8 ILE 27 HG13 -0.24 -0.02 -0.19 -0.04 1.21 0.72 2a36A8 ILE 27 HG23 -0.72 -0.03 -0.13 -0.04 0.93 0.01 2a36A8 ILE 27 HD13 -0.16 -0.01 -0.25 -0.04 0.88 0.42 2a36A8 LEU 28 H -0.08 0.13 0.28 -0.55 8.37 8.16 2a36A8 LEU 28 HA -0.06 0.17 0.71 -0.75 4.35 4.42 2a36A8 LEU 28 HB2 -0.01 0.02 -0.04 -0.04 1.64 1.58 2a36A8 LEU 28 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.63 2a36A8 LEU 28 HG -0.04 0.05 -1.34 -0.04 1.64 0.27 2a36A8 LEU 28 HD13 -0.00 0.06 -0.10 -0.04 0.93 0.85 2a36A8 LEU 28 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 2a36A8 ASN 29 H 0.00 0.06 0.25 -0.55 8.53 8.30 2a36A8 ASN 29 HA 0.02 0.16 0.77 -0.75 4.76 4.96 2a36A8 ASN 29 HB2 0.02 0.17 -0.11 -0.04 2.88 2.92 2a36A8 ASN 29 HB3 0.04 -0.02 0.05 -0.04 2.79 2.82 2a36A8 ASN 29 HD21 0.04 -0.05 -0.25 -0.04 7.03 6.73 2a36A8 ASN 29 HD22 0.04 0.09 -0.09 -0.04 7.74 7.74 2a36A8 MET 30 H 0.06 0.33 0.12 -0.55 8.47 8.44 2a36A8 MET 30 HA 0.18 0.08 0.95 -0.75 4.52 4.98 2a36A8 MET 30 HB2 0.14 0.03 -0.07 -0.04 2.15 2.21 2a36A8 MET 30 HB3 0.43 0.02 -0.02 -0.04 2.03 2.42 2a36A8 MET 30 HG2 0.07 -0.03 0.11 -0.04 2.63 2.73 2a36A8 MET 30 HG3 0.08 0.05 -0.01 -0.04 2.56 2.64 2a36A8 MET 30 HE3 -0.03 0.02 -0.07 -0.04 2.10 1.98 2a36A8 GLU 31 H 0.08 0.01 0.15 -0.55 8.60 8.30 2a36A8 GLU 31 HA 0.04 0.13 0.48 -0.75 4.29 4.19 2a36A8 GLU 31 HB2 0.05 -0.07 -0.27 -0.04 2.09 1.76 2a36A8 GLU 31 HB3 0.03 0.04 -0.16 -0.04 1.99 1.86 2a36A8 GLU 31 HG2 0.03 0.08 0.23 -0.04 2.34 2.65 2a36A8 GLU 31 HG3 0.03 0.00 -0.08 -0.04 2.34 2.25 2a36A8 ASP 32 H 0.06 0.11 0.17 -0.55 8.40 8.19 2a36A8 ASP 32 HA 0.04 0.16 0.53 -0.75 4.63 4.60 2a36A8 ASP 32 HB2 0.06 0.01 0.20 -0.04 2.71 2.94 2a36A8 ASP 32 HB3 0.06 0.02 -0.00 -0.04 2.70 2.73 2a36A8 ASP 33 H 0.06 0.11 0.10 -0.55 8.40 8.13 2a36A8 ASP 33 HA 0.03 0.18 0.53 -0.75 4.63 4.61 2a36A8 ASP 33 HB2 0.13 0.03 -0.54 -0.04 2.71 2.29 2a36A8 ASP 33 HB3 0.14 -0.25 -0.06 -0.04 2.70 2.50 2a36A8 SER 34 H -0.02 0.25 0.04 -0.55 8.46 8.19 2a36A8 SER 34 HA -0.13 0.09 0.37 -0.75 4.49 4.07 2a36A8 SER 34 HB2 -0.06 0.05 0.18 -0.04 3.95 4.07 2a36A8 SER 34 HB3 -0.03 0.02 0.10 -0.04 3.93 3.98 2a36A8 ASN 35 H -0.17 0.21 -1.06 -0.55 8.53 6.96 2a36A8 ASN 35 HA -0.41 0.16 0.69 -0.75 4.76 4.45 2a36A8 ASN 35 HB2 -0.14 -0.07 -0.29 -0.04 2.88 2.34 2a36A8 ASN 35 HB3 -0.72 -0.01 -0.16 -0.04 2.79 1.86 2a36A8 ASN 35 HD21 -0.05 -0.02 -0.10 -0.04 7.03 6.82 2a36A8 ASN 35 HD22 -0.09 0.02 -0.02 -0.04 7.74 7.60 2a36A8 TRP 36 H -0.05 0.11 0.05 -0.55 7.97 7.54 2a36A8 TRP 36 HA -0.12 0.35 0.95 -0.75 4.62 5.04 2a36A8 TRP 36 HB2 -0.06 -0.03 0.09 -0.04 3.23 3.19 2a36A8 TRP 36 HB3 -0.06 0.00 -0.02 -0.04 3.23 3.11 2a36A8 TRP 36 HD1 -0.05 -0.02 -0.14 -0.04 7.22 6.96 2a36A8 TRP 36 HE1 -0.03 0.04 -0.11 -0.04 10.20 10.06 2a36A8 TRP 36 HE3 -0.16 -0.05 -0.44 -0.04 7.59 6.90 2a36A8 TRP 36 HZ2 -0.01 0.04 -0.06 -0.04 7.44 7.37 2a36A8 TRP 36 HZ3 -0.54 0.04 -0.06 -0.04 7.13 6.53 2a36A8 TRP 36 HH2 -0.02 0.04 -0.05 -0.04 7.19 7.13 2a36A8 TYR 37 H 0.13 0.46 0.15 -0.55 8.29 8.48 2a36A8 TYR 37 HA 0.06 0.16 0.80 -0.75 4.56 4.83 2a36A8 TYR 37 HB2 0.03 0.10 0.00 -0.04 3.06 3.15 2a36A8 TYR 37 HB3 0.03 -0.01 -0.16 -0.04 2.98 2.80 2a36A8 TYR 37 HD2 0.00 0.06 -0.11 -0.04 7.15 7.05 2a36A8 TYR 37 HE2 -0.01 -0.00 -0.11 -0.04 6.85 6.68 2a36A8 ARG 38 H 0.22 0.24 0.21 -0.55 8.46 8.59 2a36A8 ARG 38 HA 0.11 0.38 0.95 -0.75 4.34 5.02 2a36A8 ARG 38 HB2 0.09 0.09 0.22 -0.04 1.90 2.26 2a36A8 ARG 38 HB3 0.06 -0.07 0.19 -0.04 1.80 1.94 2a36A8 ARG 38 HG2 0.04 0.05 -0.11 -0.04 1.67 1.61 2a36A8 ARG 38 HG3 0.06 -0.02 -0.11 -0.04 1.67 1.56 2a36A8 ARG 38 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.17 2a36A8 ARG 38 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 2a36A8 ALA 39 H 0.10 0.86 0.28 -0.55 8.40 9.09 2a36A8 ALA 39 HA 0.02 0.51 1.06 -0.75 4.34 5.17 2a36A8 ALA 39 HB3 0.07 -0.08 -0.18 -0.04 1.41 1.18 2a36A8 GLU 40 H 0.01 0.28 0.37 -0.55 8.60 8.71 2a36A8 GLU 40 HA 0.03 0.44 1.11 -0.75 4.29 5.11 2a36A8 GLU 40 HB2 0.01 0.06 -0.07 -0.04 2.09 2.04 2a36A8 GLU 40 HB3 0.01 -0.03 0.03 -0.04 1.99 1.95 2a36A8 GLU 40 HG2 0.02 -0.20 -0.06 -0.04 2.34 2.06 2a36A8 GLU 40 HG3 0.01 0.03 -0.21 -0.04 2.34 2.13 2a36A8 LEU 41 H 0.03 0.42 0.25 -0.55 8.37 8.53 2a36A8 LEU 41 HA 0.03 0.08 0.66 -0.75 4.35 4.36 2a36A8 LEU 41 HB2 0.06 0.13 -0.07 -0.04 1.64 1.72 2a36A8 LEU 41 HB3 0.06 0.02 0.04 -0.04 1.64 1.73 2a36A8 LEU 41 HG 0.05 -0.02 -0.24 -0.04 1.64 1.38 2a36A8 LEU 41 HD13 0.05 0.00 0.11 -0.04 0.93 1.04 2a36A8 LEU 41 HD23 0.10 0.01 -0.02 -0.04 0.89 0.93 2a36A8 ASP 42 H 0.02 0.22 0.14 -0.55 8.40 8.22 2a36A8 ASP 42 HA 0.01 0.05 0.33 -0.75 4.63 4.27 2a36A8 ASP 42 HB2 0.02 0.03 0.22 -0.04 2.71 2.94 2a36A8 ASP 42 HB3 0.02 0.01 0.10 -0.04 2.70 2.78 2a36A8 GLY 43 H 0.02 -0.10 -0.72 -0.55 8.43 7.08 2a36A8 GLY 43 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 2a36A8 GLY 43 HA3 0.01 0.24 0.94 -0.51 4.01 4.69 2a36A8 LYS 44 H 0.02 0.42 0.09 -0.55 8.42 8.40 2a36A8 LYS 44 HA 0.02 0.20 1.04 -0.75 4.32 4.82 2a36A8 LYS 44 HB2 0.02 0.05 -0.05 -0.04 1.87 1.84 2a36A8 LYS 44 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 2a36A8 LYS 44 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 2a36A8 LYS 44 HG3 0.02 0.04 -0.07 -0.04 1.46 1.41 2a36A8 LYS 44 HD2 0.01 0.05 -0.07 -0.04 1.69 1.64 2a36A8 LYS 44 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2a36A8 LYS 44 HE2 0.01 -0.03 0.19 -0.04 2.99 3.12 2a36A8 LYS 44 HE3 0.01 -0.01 0.06 -0.04 2.99 3.01 2a36A8 GLU 45 H 0.02 0.19 0.12 -0.55 8.60 8.38 2a36A8 GLU 45 HA 0.03 0.31 0.93 -0.75 4.29 4.80 2a36A8 GLU 45 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.02 2a36A8 GLU 45 HB3 0.02 -0.03 0.16 -0.04 1.99 2.09 2a36A8 GLU 45 HG2 0.03 0.13 -0.14 -0.04 2.34 2.33 2a36A8 GLU 45 HG3 0.02 -0.02 -0.10 -0.04 2.34 2.20 2a36A8 GLY 46 H 0.05 0.89 0.36 -0.55 8.43 9.19 2a36A8 GLY 46 HA2 0.03 0.23 0.84 -0.51 4.01 4.60 2a36A8 GLY 46 HA3 0.04 -0.07 0.18 -0.51 4.01 3.65 2a36A8 LEU 47 H 0.02 0.84 0.73 -0.55 8.37 9.42 2a36A8 LEU 47 HA 0.13 0.49 0.89 -0.75 4.35 5.11 2a36A8 LEU 47 HB2 -0.05 -0.11 0.02 -0.04 1.64 1.46 2a36A8 LEU 47 HB3 0.08 -0.08 -0.02 -0.04 1.64 1.59 2a36A8 LEU 47 HG 0.01 0.11 -0.00 -0.04 1.64 1.72 2a36A8 LEU 47 HD13 -0.10 -0.04 -0.10 -0.04 0.93 0.65 2a36A8 LEU 47 HD23 0.09 -0.01 -0.19 -0.04 0.89 0.73 2a36A8 ILE 48 H 0.26 0.30 0.28 -0.55 8.25 8.54 2a36A8 ILE 48 HA 0.08 0.17 0.79 -0.75 4.18 4.47 2a36A8 ILE 48 HB 0.39 0.08 -0.14 -0.04 1.89 2.17 2a36A8 ILE 48 HG12 0.20 0.03 -0.13 -0.04 1.49 1.55 2a36A8 ILE 48 HG13 0.20 -0.14 -0.08 -0.04 1.21 1.15 2a36A8 ILE 48 HG23 0.22 0.08 -0.27 -0.04 0.93 0.93 2a36A8 ILE 48 HD13 0.18 0.00 -0.24 -0.04 0.88 0.78 2a36A8 PRO 49 HA -1.36 0.01 0.33 -0.51 4.44 2.91 2a36A8 PRO 49 HB2 -0.56 -0.08 -0.04 -0.04 2.28 1.56 2a36A8 PRO 49 HB3 -0.99 0.03 0.07 -0.04 2.02 1.08 2a36A8 PRO 49 HG2 -0.55 0.10 -0.04 -0.04 2.03 1.50 2a36A8 PRO 49 HG3 -3.41 0.04 -0.03 -0.04 2.03 -1.41 2a36A8 PRO 49 HD2 -0.45 0.24 0.13 -0.04 3.68 3.55 2a36A8 PRO 49 HD3 -0.63 0.05 0.08 -0.04 3.65 3.11 2a36A8 SER 50 H -0.77 0.29 0.34 -0.55 8.46 7.78 2a36A8 SER 50 HA -0.10 0.12 0.63 -0.75 4.49 4.38 2a36A8 SER 50 HB2 -0.49 0.15 0.31 -0.04 3.95 3.88 2a36A8 SER 50 HB3 -0.23 0.03 -0.04 -0.04 3.93 3.64 2a36A8 ASN 51 H -0.19 0.05 0.07 -0.55 8.53 7.92 2a36A8 ASN 51 HA 0.02 0.17 0.42 -0.75 4.76 4.62 2a36A8 ASN 51 HB2 0.12 -0.05 0.07 -0.04 2.88 2.97 2a36A8 ASN 51 HB3 0.09 0.05 0.06 -0.04 2.79 2.94 2a36A8 ASN 51 HD21 -0.13 -0.05 0.07 -0.04 7.03 6.88 2a36A8 ASN 51 HD22 -0.09 0.03 0.04 -0.04 7.74 7.67 2a36A8 TYR 52 H 0.28 0.05 -0.74 -0.55 8.29 7.33 2a36A8 TYR 52 HA 0.40 0.16 0.45 -0.75 4.56 4.81 2a36A8 TYR 52 HB2 0.22 0.05 -0.14 -0.04 3.06 3.16 2a36A8 TYR 52 HB3 0.43 0.07 -0.09 -0.04 2.98 3.34 2a36A8 TYR 52 HD2 0.26 -0.00 -0.31 -0.04 7.15 7.06 2a36A8 TYR 52 HE2 0.15 0.06 -0.03 -0.04 6.85 6.98 2a36A8 ILE 53 H 0.12 0.38 -0.49 -0.55 8.25 7.71 2a36A8 ILE 53 HA -0.01 -0.07 1.02 -0.75 4.18 4.36 2a36A8 ILE 53 HB -0.11 -0.09 -0.06 -0.04 1.89 1.59 2a36A8 ILE 53 HG12 -0.02 0.16 -0.10 -0.04 1.49 1.49 2a36A8 ILE 53 HG13 -0.03 -0.14 -0.34 -0.04 1.21 0.67 2a36A8 ILE 53 HG23 0.06 -0.08 -0.25 -0.04 0.93 0.63 2a36A8 ILE 53 HD13 0.10 -0.01 -0.29 -0.04 0.88 0.64 2a36A8 GLU 54 H -0.03 0.68 0.35 -0.55 8.60 9.06 2a36A8 GLU 54 HA 0.02 0.12 0.72 -0.75 4.29 4.39 2a36A8 GLU 54 HB2 -0.01 -0.00 -0.09 -0.04 2.09 1.94 2a36A8 GLU 54 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2a36A8 GLU 54 HG2 -0.00 0.19 -0.28 -0.04 2.34 2.20 2a36A8 GLU 54 HG3 -0.03 -0.10 -0.39 -0.04 2.34 1.79 2a36A8 MET 55 H 0.02 0.17 0.14 -0.55 8.47 8.25 2a36A8 MET 55 HA -0.03 -0.01 0.56 -0.75 4.52 4.28 2a36A8 MET 55 HB2 -0.00 0.04 0.16 -0.04 2.15 2.31 2a36A8 MET 55 HB3 0.01 0.02 0.04 -0.04 2.03 2.06 2a36A8 MET 55 HG2 -0.14 0.11 -0.04 -0.04 2.63 2.52 2a36A8 MET 55 HG3 -0.07 0.07 0.21 -0.04 2.56 2.73 2a36A8 MET 55 HE3 -0.09 0.01 0.00 -0.04 2.10 1.98 2a36A8 LYS 56 H -0.04 0.19 0.40 -0.55 8.42 8.41 2a36A8 LYS 56 HA -0.01 0.18 0.59 -0.75 4.32 4.33 2a36A8 LYS 56 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.82 2a36A8 LYS 56 HB3 -0.04 0.03 -0.17 -0.04 1.79 1.58 2a36A8 LYS 56 HG2 -0.02 -0.02 0.19 -0.04 1.46 1.57 2a36A8 LYS 56 HG3 -0.03 0.03 0.05 -0.04 1.46 1.47 2a36A8 LYS 56 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 2a36A8 LYS 56 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.51 2a36A8 LYS 56 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2a36A8 LYS 56 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 2a36A8 ASN 57 H -0.04 0.01 -0.45 -0.55 8.53 7.51 2a36A8 ASN 57 HA -0.02 0.19 0.81 -0.75 4.76 4.99 2a36A8 ASN 57 HB2 -0.07 0.14 0.16 -0.04 2.88 3.06 2a36A8 ASN 57 HB3 -0.13 -0.00 0.24 -0.04 2.79 2.85 2a36A8 ASN 57 HD21 -0.05 0.01 0.03 -0.04 7.03 6.97 2a36A8 ASN 57 HD22 -0.07 0.01 0.03 -0.04 7.74 7.67 2a36A8 HIS 58 H 0.06 0.05 -0.35 -0.55 8.41 7.63 2a36A8 HIS 58 HA -0.01 0.13 0.48 -0.75 4.63 4.47 2a36A8 HIS 58 HB2 -0.01 -0.06 -0.36 -0.04 3.26 2.78 2a36A8 HIS 58 HB3 -0.01 0.00 0.02 -0.04 3.20 3.16 2a36A8 HIS 58 HD2 -0.01 -0.03 0.00 -0.04 6.97 6.89 2a36A8 HIS 58 HE1 -0.01 -0.02 0.05 -0.04 7.75 7.72 2a36A8 ASP 59 H 0.05 -0.02 -0.04 -0.55 8.40 7.85 2a36A8 ASP 59 HA 0.01 0.07 0.19 -0.75 4.63 4.14 2a36A8 ASP 59 HB2 0.02 0.03 -0.50 -0.04 2.71 2.22 2a36A8 ASP 59 HB3 -0.00 0.04 0.11 -0.04 2.70 2.80