============================================================================= 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 3.353 3.977 12.465 -99.200 -91.000 PHE 9 1.000 2.863 7.873 2.575 -99.200 -91.000 PHE 19 1.000 -3.021 3.856 0.494 -99.200 -91.000 TRP 36 1.040 9.516 6.333 -4.901 -99.200 -91.000 TRP6 36 1.020 10.697 6.554 -6.932 -99.200 -91.000 TYR 37 0.840 3.472 -0.383 -2.058 -99.200 -91.000 TYR 52 0.840 5.072 4.392 6.389 -99.200 -91.000 HIS 58 0.900 5.487 -17.957 10.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2azvA10 MET 1 HA -0.02 0.11 0.08 -0.75 4.52 3.93 2azvA10 MET 1 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.09 2azvA10 MET 1 HB3 -0.01 -0.04 -0.03 -0.04 2.03 1.91 2azvA10 MET 1 HG2 -0.00 -0.05 0.06 -0.04 2.63 2.59 2azvA10 MET 1 HG3 -0.01 0.09 0.06 -0.04 2.56 2.65 2azvA10 MET 1 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 2azvA10 GLU 2 H -0.02 0.28 0.13 -0.55 8.60 8.44 2azvA10 GLU 2 HA -0.01 0.12 1.10 -0.75 4.29 4.75 2azvA10 GLU 2 HB2 -0.01 0.02 -0.00 -0.04 2.09 2.06 2azvA10 GLU 2 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 2azvA10 GLU 2 HG2 -0.02 0.00 0.04 -0.04 2.34 2.32 2azvA10 GLU 2 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 2azvA10 ALA 3 H -0.02 0.42 0.28 -0.55 8.40 8.54 2azvA10 ALA 3 HA -0.03 0.11 0.73 -0.75 4.34 4.40 2azvA10 ALA 3 HB3 -0.05 0.01 -0.07 -0.04 1.41 1.25 2azvA10 ILE 4 H -0.02 0.28 0.27 -0.55 8.25 8.22 2azvA10 ILE 4 HA -0.01 0.04 1.12 -0.75 4.18 4.58 2azvA10 ILE 4 HB -0.01 0.14 0.12 -0.04 1.89 2.10 2azvA10 ILE 4 HG12 0.00 0.01 -0.11 -0.04 1.49 1.36 2azvA10 ILE 4 HG13 -0.01 0.10 -0.50 -0.04 1.21 0.76 2azvA10 ILE 4 HG23 0.01 0.03 -0.21 -0.04 0.93 0.72 2azvA10 ILE 4 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2azvA10 ALA 5 H 0.01 0.66 0.17 -0.55 8.40 8.70 2azvA10 ALA 5 HA 0.03 0.12 0.51 -0.75 4.34 4.25 2azvA10 ALA 5 HB3 0.08 -0.04 -0.22 -0.04 1.41 1.20 2azvA10 LYS 6 H 0.00 0.49 0.28 -0.55 8.42 8.64 2azvA10 LYS 6 HA -0.04 0.09 0.67 -0.75 4.32 4.28 2azvA10 LYS 6 HB2 -0.04 0.12 -0.03 -0.04 1.87 1.88 2azvA10 LYS 6 HB3 -0.13 -0.02 -0.05 -0.04 1.79 1.54 2azvA10 LYS 6 HG2 -0.04 0.02 -0.10 -0.04 1.46 1.30 2azvA10 LYS 6 HG3 -0.05 0.01 -0.07 -0.04 1.46 1.30 2azvA10 LYS 6 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.55 2azvA10 LYS 6 HD3 -0.14 -0.02 0.09 -0.04 1.68 1.57 2azvA10 LYS 6 HE2 -0.06 -0.03 0.04 -0.04 2.99 2.89 2azvA10 LYS 6 HE3 -0.05 0.02 0.10 -0.04 2.99 3.02 2azvA10 HIS 7 H -0.03 0.19 0.02 -0.55 8.41 8.05 2azvA10 HIS 7 HA -0.08 0.10 0.58 -0.75 4.63 4.48 2azvA10 HIS 7 HB2 -0.43 -0.00 -0.16 -0.04 3.26 2.63 2azvA10 HIS 7 HB3 -0.48 0.13 0.08 -0.04 3.20 2.88 2azvA10 HIS 7 HD2 -0.05 -0.03 0.18 -0.04 6.97 7.02 2azvA10 HIS 7 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.70 2azvA10 ASP 8 H -0.12 0.13 0.17 -0.55 8.40 8.04 2azvA10 ASP 8 HA 0.15 0.16 0.95 -0.75 4.63 5.13 2azvA10 ASP 8 HB2 0.03 0.03 -0.01 -0.04 2.71 2.72 2azvA10 ASP 8 HB3 0.05 -0.01 0.16 -0.04 2.70 2.85 2azvA10 PHE 9 H 0.26 0.82 0.40 -0.55 8.34 9.27 2azvA10 PHE 9 HA 0.19 0.12 0.83 -0.75 4.62 5.00 2azvA10 PHE 9 HB2 0.43 0.04 -0.20 -0.04 3.15 3.38 2azvA10 PHE 9 HB3 0.27 -0.08 0.13 -0.04 3.06 3.34 2azvA10 PHE 9 HD2 0.13 0.12 0.04 -0.04 7.28 7.53 2azvA10 PHE 9 HE2 -0.07 0.03 0.02 -0.04 7.38 7.32 2azvA10 PHE 9 HZ -0.05 -0.06 -0.04 -0.04 7.32 7.14 2azvA10 SER 10 H -0.38 0.22 0.09 -0.55 8.46 7.84 2azvA10 SER 10 HA -0.20 0.08 1.04 -0.75 4.49 4.65 2azvA10 SER 10 HB2 -0.15 0.11 -0.00 -0.04 3.95 3.87 2azvA10 SER 10 HB3 -0.10 -0.01 -0.02 -0.04 3.93 3.77 2azvA10 ALA 11 H -0.23 0.11 0.05 -0.55 8.40 7.79 2azvA10 ALA 11 HA -0.27 0.01 0.30 -0.75 4.34 3.61 2azvA10 ALA 11 HB3 -0.11 0.01 -0.12 -0.04 1.41 1.14 2azvA10 THR 12 H -0.13 0.09 0.17 -0.55 8.28 7.87 2azvA10 THR 12 HA -0.10 0.25 0.85 -0.75 4.39 4.64 2azvA10 THR 12 HB -0.07 -0.04 0.05 -0.04 4.32 4.22 2azvA10 THR 12 HG23 -0.06 0.00 0.11 -0.04 1.22 1.23 2azvA10 ALA 13 H -0.08 0.12 0.05 -0.55 8.40 7.95 2azvA10 ALA 13 HA -0.06 0.21 0.67 -0.75 4.34 4.42 2azvA10 ALA 13 HB3 -0.07 -0.02 -0.01 -0.04 1.41 1.27 2azvA10 ASP 14 H -0.05 0.19 0.14 -0.55 8.40 8.13 2azvA10 ASP 14 HA -0.04 0.16 0.47 -0.75 4.63 4.47 2azvA10 ASP 14 HB2 -0.04 -0.03 0.09 -0.04 2.71 2.68 2azvA10 ASP 14 HB3 -0.03 0.07 0.05 -0.04 2.70 2.75 2azvA10 ASP 15 H -0.05 0.01 -0.16 -0.55 8.40 7.65 2azvA10 ASP 15 HA -0.03 0.26 0.75 -0.75 4.63 4.86 2azvA10 ASP 15 HB2 -0.05 -0.07 0.05 -0.04 2.71 2.60 2azvA10 ASP 15 HB3 -0.05 -0.00 0.02 -0.04 2.70 2.62 2azvA10 GLU 16 H -0.04 0.17 -0.47 -0.55 8.60 7.72 2azvA10 GLU 16 HA 0.01 -0.05 0.90 -0.75 4.29 4.40 2azvA10 GLU 16 HB2 -0.03 -0.14 0.03 -0.04 2.09 1.91 2azvA10 GLU 16 HB3 -0.01 -0.00 0.00 -0.04 1.99 1.94 2azvA10 GLU 16 HG2 0.19 0.02 0.05 -0.04 2.34 2.55 2azvA10 GLU 16 HG3 0.09 0.20 0.24 -0.04 2.34 2.83 2azvA10 LEU 17 H 0.08 0.57 0.34 -0.55 8.37 8.82 2azvA10 LEU 17 HA -0.16 0.22 0.97 -0.75 4.35 4.63 2azvA10 LEU 17 HB2 0.12 -0.27 -0.09 -0.04 1.64 1.35 2azvA10 LEU 17 HB3 -0.49 0.07 -0.27 -0.04 1.64 0.91 2azvA10 LEU 17 HG -0.02 0.27 -0.20 -0.04 1.64 1.65 2azvA10 LEU 17 HD13 0.25 0.00 -0.52 -0.04 0.93 0.62 2azvA10 LEU 17 HD23 -0.25 -0.04 0.05 -0.04 0.89 0.61 2azvA10 SER 18 H -0.41 0.17 0.17 -0.55 8.46 7.84 2azvA10 SER 18 HA -0.09 0.22 0.90 -0.75 4.49 4.76 2azvA10 SER 18 HB2 -0.12 0.15 0.30 -0.04 3.95 4.24 2azvA10 SER 18 HB3 -0.17 -0.12 0.14 -0.04 3.93 3.75 2azvA10 PHE 19 H 0.16 0.63 0.39 -0.55 8.34 8.98 2azvA10 PHE 19 HA 0.08 0.07 0.53 -0.75 4.62 4.55 2azvA10 PHE 19 HB2 0.15 -0.00 -0.14 -0.04 3.15 3.12 2azvA10 PHE 19 HB3 0.09 -0.01 0.03 -0.04 3.06 3.14 2azvA10 PHE 19 HD2 0.11 -0.04 -0.19 -0.04 7.28 7.13 2azvA10 PHE 19 HE2 0.04 -0.02 -0.36 -0.04 7.38 7.00 2azvA10 PHE 19 HZ 0.03 0.01 -0.41 -0.04 7.32 6.91 2azvA10 ARG 20 H 0.23 0.20 0.19 -0.55 8.46 8.52 2azvA10 ARG 20 HA 0.14 0.06 1.04 -0.75 4.34 4.83 2azvA10 ARG 20 HB2 0.08 0.10 -0.02 -0.04 1.90 2.01 2azvA10 ARG 20 HB3 0.08 -0.02 0.04 -0.04 1.80 1.85 2azvA10 ARG 20 HG2 0.11 -0.05 0.12 -0.04 1.67 1.82 2azvA10 ARG 20 HG3 0.07 0.05 -0.01 -0.04 1.67 1.74 2azvA10 ARG 20 HD2 0.07 -0.08 -0.24 -0.04 3.22 2.93 2azvA10 ARG 20 HD3 0.05 0.03 -0.05 -0.04 3.22 3.21 2azvA10 LYS 21 H 0.10 -0.03 -0.19 -0.55 8.42 7.74 2azvA10 LYS 21 HA 0.06 0.15 -0.15 -0.75 4.32 3.62 2azvA10 LYS 21 HB2 0.04 0.13 -0.14 -0.04 1.87 1.85 2azvA10 LYS 21 HB3 0.12 -0.16 -0.25 -0.04 1.79 1.46 2azvA10 LYS 21 HG2 0.07 -0.11 -0.12 -0.04 1.46 1.26 2azvA10 LYS 21 HG3 0.04 0.05 -0.24 -0.04 1.46 1.28 2azvA10 LYS 21 HD2 0.15 0.05 0.01 -0.04 1.69 1.86 2azvA10 LYS 21 HD3 0.08 -0.04 -0.03 -0.04 1.68 1.65 2azvA10 LYS 21 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 2azvA10 LYS 21 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 2azvA10 GLY 22 H 0.02 0.24 0.14 -0.55 8.43 8.29 2azvA10 GLY 22 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 2azvA10 GLY 22 HA3 0.03 -0.03 0.27 -0.51 4.01 3.76 2azvA10 GLN 23 H 0.05 1.04 -0.48 -0.55 8.47 8.54 2azvA10 GLN 23 HA 0.04 0.04 0.59 -0.75 4.36 4.27 2azvA10 GLN 23 HB2 0.09 0.04 0.12 -0.04 2.15 2.36 2azvA10 GLN 23 HB3 0.08 -0.11 0.15 -0.04 2.02 2.10 2azvA10 GLN 23 HG2 0.06 0.00 0.05 -0.04 2.40 2.47 2azvA10 GLN 23 HG3 0.09 -0.02 0.10 -0.04 2.39 2.52 2azvA10 GLN 23 HE21 0.05 0.01 -0.01 -0.04 6.97 6.98 2azvA10 GLN 23 HE22 0.05 -0.02 0.01 -0.04 7.69 7.68 2azvA10 ILE 24 H 0.04 0.12 0.20 -0.55 8.25 8.05 2azvA10 ILE 24 HA 0.00 0.22 1.19 -0.75 4.18 4.84 2azvA10 ILE 24 HB 0.02 -0.09 0.24 -0.04 1.89 2.02 2azvA10 ILE 24 HG12 0.01 0.04 -0.02 -0.04 1.49 1.48 2azvA10 ILE 24 HG13 0.02 -0.04 -0.11 -0.04 1.21 1.03 2azvA10 ILE 24 HG23 0.00 0.06 -0.00 -0.04 0.93 0.95 2azvA10 ILE 24 HD13 0.02 -0.01 0.06 -0.04 0.88 0.91 2azvA10 LEU 25 H -0.03 0.20 0.03 -0.55 8.37 8.02 2azvA10 LEU 25 HA -0.01 0.12 0.87 -0.75 4.35 4.58 2azvA10 LEU 25 HB2 -0.46 0.04 -0.14 -0.04 1.64 1.04 2azvA10 LEU 25 HB3 -0.26 -0.04 -0.14 -0.04 1.64 1.16 2azvA10 LEU 25 HG -0.12 0.00 -0.41 -0.04 1.64 1.08 2azvA10 LEU 25 HD13 -0.43 0.00 -0.29 -0.04 0.93 0.17 2azvA10 LEU 25 HD23 -0.06 -0.05 -0.38 -0.04 0.89 0.36 2azvA10 LYS 26 H 0.01 0.57 0.37 -0.55 8.42 8.82 2azvA10 LYS 26 HA 0.00 0.09 0.81 -0.75 4.32 4.47 2azvA10 LYS 26 HB2 0.04 0.08 0.24 -0.04 1.87 2.19 2azvA10 LYS 26 HB3 0.03 0.02 -0.01 -0.04 1.79 1.78 2azvA10 LYS 26 HG2 0.01 0.11 0.06 -0.04 1.46 1.61 2azvA10 LYS 26 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 2azvA10 LYS 26 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 2azvA10 LYS 26 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2azvA10 LYS 26 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 2azvA10 LYS 26 HE3 0.03 0.04 0.02 -0.04 2.99 3.04 2azvA10 ILE 27 H -0.00 0.31 0.12 -0.55 8.25 8.12 2azvA10 ILE 27 HA 0.08 0.07 0.84 -0.75 4.18 4.42 2azvA10 ILE 27 HB -0.02 0.07 -0.10 -0.04 1.89 1.80 2azvA10 ILE 27 HG12 -0.05 -0.11 -0.34 -0.04 1.49 0.96 2azvA10 ILE 27 HG13 -0.04 0.06 -0.39 -0.04 1.21 0.79 2azvA10 ILE 27 HG23 0.02 -0.04 -0.29 -0.04 0.93 0.58 2azvA10 ILE 27 HD13 -0.16 0.12 -0.14 -0.04 0.88 0.66 2azvA10 LEU 28 H 0.08 0.37 0.22 -0.55 8.37 8.50 2azvA10 LEU 28 HA 0.02 0.16 0.65 -0.75 4.35 4.43 2azvA10 LEU 28 HB2 0.07 0.10 0.09 -0.04 1.64 1.85 2azvA10 LEU 28 HB3 0.05 -0.09 0.02 -0.04 1.64 1.59 2azvA10 LEU 28 HG 0.04 0.02 -0.03 -0.04 1.64 1.63 2azvA10 LEU 28 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2azvA10 LEU 28 HD23 0.02 0.01 0.08 -0.04 0.89 0.97 2azvA10 ASN 29 H 0.01 0.10 0.11 -0.55 8.53 8.21 2azvA10 ASN 29 HA -0.00 0.05 0.37 -0.75 4.76 4.42 2azvA10 ASN 29 HB2 0.01 -0.03 -0.17 -0.04 2.88 2.65 2azvA10 ASN 29 HB3 -0.00 -0.22 0.19 -0.04 2.79 2.72 2azvA10 ASN 29 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.96 2azvA10 ASN 29 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2azvA10 MET 30 H -0.02 -0.07 0.21 -0.55 8.47 8.04 2azvA10 MET 30 HA -0.06 0.32 0.93 -0.75 4.52 4.95 2azvA10 MET 30 HB2 -0.03 -0.01 0.10 -0.04 2.15 2.17 2azvA10 MET 30 HB3 -0.06 -0.38 0.15 -0.04 2.03 1.70 2azvA10 MET 30 HG2 -0.06 0.04 -0.03 -0.04 2.63 2.54 2azvA10 MET 30 HG3 -0.04 0.11 0.00 -0.04 2.56 2.59 2azvA10 MET 30 HE3 -0.04 0.01 -0.03 -0.04 2.10 1.99 2azvA10 GLU 31 H -0.06 -0.11 0.24 -0.55 8.60 8.12 2azvA10 GLU 31 HA -0.03 -0.06 0.31 -0.75 4.29 3.75 2azvA10 GLU 31 HB2 -0.54 -0.12 0.08 -0.04 2.09 1.47 2azvA10 GLU 31 HB3 -0.37 0.56 0.31 -0.04 1.99 2.45 2azvA10 GLU 31 HG2 -0.80 -0.09 0.10 -0.04 2.34 1.51 2azvA10 GLU 31 HG3 -1.59 -0.01 -0.02 -0.04 2.34 0.68 2azvA10 ASP 32 H -0.07 -0.05 0.09 -0.55 8.40 7.82 2azvA10 ASP 32 HA -0.07 0.42 1.13 -0.75 4.63 5.35 2azvA10 ASP 32 HB2 -0.06 -0.04 0.02 -0.04 2.71 2.58 2azvA10 ASP 32 HB3 -0.05 0.04 0.11 -0.04 2.70 2.76 2azvA10 ASP 33 H -0.02 -0.06 -0.19 -0.55 8.40 7.58 2azvA10 ASP 33 HA -0.03 0.04 0.37 -0.75 4.63 4.26 2azvA10 ASP 33 HB2 0.02 -0.02 0.09 -0.04 2.71 2.75 2azvA10 ASP 33 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 2azvA10 SER 34 H -0.05 0.11 -0.25 -0.55 8.46 7.73 2azvA10 SER 34 HA -0.15 0.23 0.48 -0.75 4.49 4.29 2azvA10 SER 34 HB2 -0.18 0.09 -0.29 -0.04 3.95 3.53 2azvA10 SER 34 HB3 -0.40 -0.06 0.11 -0.04 3.93 3.54 2azvA10 ASN 35 H -0.57 0.14 0.13 -0.55 8.53 7.68 2azvA10 ASN 35 HA -0.17 0.14 0.63 -0.75 4.76 4.61 2azvA10 ASN 35 HB2 -0.91 0.00 0.10 -0.04 2.88 2.03 2azvA10 ASN 35 HB3 -0.23 -0.01 0.10 -0.04 2.79 2.61 2azvA10 ASN 35 HD21 -0.55 -0.02 0.07 -0.04 7.03 6.49 2azvA10 ASN 35 HD22 -0.22 0.05 0.03 -0.04 7.74 7.55 2azvA10 TRP 36 H -0.53 0.06 -0.05 -0.55 7.97 6.91 2azvA10 TRP 36 HA -0.05 0.25 0.98 -0.75 4.62 5.04 2azvA10 TRP 36 HB2 -0.00 0.00 -0.02 -0.04 3.23 3.17 2azvA10 TRP 36 HB3 -0.04 0.03 -0.01 -0.04 3.23 3.17 2azvA10 TRP 36 HD1 -0.03 0.07 -0.22 -0.04 7.22 7.00 2azvA10 TRP 36 HE1 -0.00 0.04 -0.05 -0.04 10.20 10.14 2azvA10 TRP 36 HE3 0.01 0.01 -0.00 -0.04 7.59 7.57 2azvA10 TRP 36 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.42 2azvA10 TRP 36 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 2azvA10 TRP 36 HH2 0.00 0.03 -0.00 -0.04 7.19 7.18 2azvA10 TYR 37 H -0.08 0.54 0.30 -0.55 8.29 8.50 2azvA10 TYR 37 HA 0.09 0.12 0.87 -0.75 4.56 4.88 2azvA10 TYR 37 HB2 0.02 -0.07 0.13 -0.04 3.06 3.10 2azvA10 TYR 37 HB3 0.01 0.12 -0.12 -0.04 2.98 2.95 2azvA10 TYR 37 HD2 -0.01 0.01 -0.26 -0.04 7.15 6.85 2azvA10 TYR 37 HE2 -0.07 -0.01 -0.41 -0.04 6.85 6.31 2azvA10 ARG 38 H 0.22 0.10 0.16 -0.55 8.46 8.39 2azvA10 ARG 38 HA 0.05 0.35 1.10 -0.75 4.34 5.09 2azvA10 ARG 38 HB2 0.10 -0.08 0.09 -0.04 1.90 1.97 2azvA10 ARG 38 HB3 0.09 -0.04 0.06 -0.04 1.80 1.87 2azvA10 ARG 38 HG2 0.07 -0.01 0.01 -0.04 1.67 1.69 2azvA10 ARG 38 HG3 0.06 0.18 0.06 -0.04 1.67 1.92 2azvA10 ARG 38 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.18 2azvA10 ARG 38 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 2azvA10 ALA 39 H 0.08 0.55 0.31 -0.55 8.40 8.79 2azvA10 ALA 39 HA 0.11 0.20 0.98 -0.75 4.34 4.88 2azvA10 ALA 39 HB3 -0.01 -0.01 -0.32 -0.04 1.41 1.03 2azvA10 GLU 40 H 0.07 1.14 0.38 -0.55 8.60 9.64 2azvA10 GLU 40 HA 0.14 0.41 1.08 -0.75 4.29 5.16 2azvA10 GLU 40 HB2 0.06 0.05 0.07 -0.04 2.09 2.24 2azvA10 GLU 40 HB3 0.07 -0.11 -0.12 -0.04 1.99 1.78 2azvA10 GLU 40 HG2 0.06 -0.02 -0.28 -0.04 2.34 2.06 2azvA10 GLU 40 HG3 0.07 -0.06 -0.39 -0.04 2.34 1.92 2azvA10 LEU 41 H 0.16 0.98 0.35 -0.55 8.37 9.32 2azvA10 LEU 41 HA 0.13 0.07 0.85 -0.75 4.35 4.65 2azvA10 LEU 41 HB2 0.30 0.03 0.11 -0.04 1.64 2.04 2azvA10 LEU 41 HB3 0.73 0.01 -0.20 -0.04 1.64 2.14 2azvA10 LEU 41 HG 0.14 -0.00 -0.30 -0.04 1.64 1.43 2azvA10 LEU 41 HD13 0.32 -0.01 0.01 -0.04 0.93 1.21 2azvA10 LEU 41 HD23 -0.08 0.06 0.00 -0.04 0.89 0.83 2azvA10 ASP 42 H 0.08 0.21 0.19 -0.55 8.40 8.34 2azvA10 ASP 42 HA 0.05 0.05 0.36 -0.75 4.63 4.33 2azvA10 ASP 42 HB2 0.05 0.11 -0.20 -0.04 2.71 2.63 2azvA10 ASP 42 HB3 0.03 0.03 0.22 -0.04 2.70 2.94 2azvA10 GLY 43 H 0.05 0.02 -0.36 -0.55 8.43 7.60 2azvA10 GLY 43 HA2 0.04 -0.02 0.24 -0.51 4.01 3.76 2azvA10 GLY 43 HA3 0.03 0.14 0.58 -0.51 4.01 4.24 2azvA10 LYS 44 H 0.06 0.37 -0.22 -0.55 8.42 8.08 2azvA10 LYS 44 HA 0.03 0.15 0.96 -0.75 4.32 4.71 2azvA10 LYS 44 HB2 0.04 0.12 0.14 -0.04 1.87 2.13 2azvA10 LYS 44 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 2azvA10 LYS 44 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.37 2azvA10 LYS 44 HG3 0.02 0.05 -0.18 -0.04 1.46 1.31 2azvA10 LYS 44 HD2 0.02 0.19 -0.14 -0.04 1.69 1.72 2azvA10 LYS 44 HD3 0.03 0.27 -0.02 -0.04 1.68 1.92 2azvA10 LYS 44 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2azvA10 LYS 44 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2azvA10 GLU 45 H 0.04 0.15 0.19 -0.55 8.60 8.43 2azvA10 GLU 45 HA 0.11 0.34 1.07 -0.75 4.29 5.06 2azvA10 GLU 45 HB2 0.06 0.00 0.10 -0.04 2.09 2.21 2azvA10 GLU 45 HB3 0.05 -0.04 -0.04 -0.04 1.99 1.93 2azvA10 GLU 45 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 2azvA10 GLU 45 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 2azvA10 GLY 46 H 0.11 0.47 0.35 -0.55 8.43 8.80 2azvA10 GLY 46 HA2 0.04 0.14 0.17 -0.51 4.01 3.85 2azvA10 GLY 46 HA3 0.07 0.04 0.31 -0.51 4.01 3.93 2azvA10 LEU 47 H 0.05 0.01 0.30 -0.55 8.37 8.18 2azvA10 LEU 47 HA -0.01 0.32 1.04 -0.75 4.35 4.95 2azvA10 LEU 47 HB2 -0.01 0.15 0.13 -0.04 1.64 1.87 2azvA10 LEU 47 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 2azvA10 LEU 47 HG -0.07 -0.03 -0.07 -0.04 1.64 1.42 2azvA10 LEU 47 HD13 0.09 0.03 -0.06 -0.04 0.93 0.95 2azvA10 LEU 47 HD23 0.04 0.02 -0.16 -0.04 0.89 0.75 2azvA10 ILE 48 H -0.26 0.53 0.30 -0.55 8.25 8.28 2azvA10 ILE 48 HA -0.22 0.15 0.67 -0.75 4.18 4.02 2azvA10 ILE 48 HB 0.23 0.04 -0.36 -0.04 1.89 1.75 2azvA10 ILE 48 HG12 -0.62 0.07 0.03 -0.04 1.49 0.93 2azvA10 ILE 48 HG13 0.05 0.03 -0.07 -0.04 1.21 1.18 2azvA10 ILE 48 HG23 -0.87 -0.02 -0.28 -0.04 0.93 -0.28 2azvA10 ILE 48 HD13 -0.09 -0.00 -0.25 -0.04 0.88 0.49 2azvA10 PRO 49 HA -0.08 0.25 0.67 -0.51 4.44 4.77 2azvA10 PRO 49 HB2 -0.31 -0.07 0.04 -0.04 2.28 1.90 2azvA10 PRO 49 HB3 -0.22 0.05 0.11 -0.04 2.02 1.92 2azvA10 PRO 49 HG2 -1.12 0.01 0.09 -0.04 2.03 0.96 2azvA10 PRO 49 HG3 -1.00 0.07 0.06 -0.04 2.03 1.12 2azvA10 PRO 49 HD2 -1.29 0.13 0.14 -0.04 3.68 2.63 2azvA10 PRO 49 HD3 -1.39 0.13 0.14 -0.04 3.65 2.49 2azvA10 SER 50 H 0.11 0.61 0.34 -0.55 8.46 8.97 2azvA10 SER 50 HA 0.56 0.06 0.32 -0.75 4.49 4.68 2azvA10 SER 50 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 2azvA10 SER 50 HB3 0.22 0.10 0.10 -0.04 3.93 4.31 2azvA10 ASN 51 H 0.04 0.05 -0.35 -0.55 8.53 7.72 2azvA10 ASN 51 HA 0.07 0.13 0.40 -0.75 4.76 4.61 2azvA10 ASN 51 HB2 0.03 -0.05 0.07 -0.04 2.88 2.89 2azvA10 ASN 51 HB3 0.15 0.02 -0.06 -0.04 2.79 2.87 2azvA10 ASN 51 HD21 0.10 0.03 0.15 -0.04 7.03 7.28 2azvA10 ASN 51 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 2azvA10 TYR 52 H 0.18 0.48 -0.41 -0.55 8.29 7.99 2azvA10 TYR 52 HA 0.04 0.11 0.62 -0.75 4.56 4.57 2azvA10 TYR 52 HB2 -0.09 0.24 0.05 -0.04 3.06 3.21 2azvA10 TYR 52 HB3 0.00 -0.08 0.02 -0.04 2.98 2.89 2azvA10 TYR 52 HD2 0.04 0.00 -0.34 -0.04 7.15 6.81 2azvA10 TYR 52 HE2 0.23 0.11 -0.03 -0.04 6.85 7.12 2azvA10 ILE 53 H 0.13 0.33 -0.30 -0.55 8.25 7.85 2azvA10 ILE 53 HA 0.05 0.17 0.84 -0.75 4.18 4.49 2azvA10 ILE 53 HB 0.09 -0.04 -0.11 -0.04 1.89 1.80 2azvA10 ILE 53 HG12 -0.08 -0.04 -0.34 -0.04 1.49 0.99 2azvA10 ILE 53 HG13 -0.05 -0.11 -0.00 -0.04 1.21 1.01 2azvA10 ILE 53 HG23 -0.11 -0.02 0.04 -0.04 0.93 0.80 2azvA10 ILE 53 HD13 -0.23 0.01 -0.13 -0.04 0.88 0.49 2azvA10 GLU 54 H -0.01 0.48 0.32 -0.55 8.60 8.84 2azvA10 GLU 54 HA -0.02 0.01 0.58 -0.75 4.29 4.10 2azvA10 GLU 54 HB2 -0.02 0.00 -0.29 -0.04 2.09 1.74 2azvA10 GLU 54 HB3 -0.02 0.01 -0.15 -0.04 1.99 1.80 2azvA10 GLU 54 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.21 2azvA10 GLU 54 HG3 -0.01 -0.07 0.17 -0.04 2.34 2.38 2azvA10 MET 55 H -0.02 -0.00 0.10 -0.55 8.47 8.00 2azvA10 MET 55 HA -0.01 0.12 0.41 -0.75 4.52 4.28 2azvA10 MET 55 HB2 -0.02 0.08 0.09 -0.04 2.15 2.25 2azvA10 MET 55 HB3 -0.03 -0.04 -0.07 -0.04 2.03 1.86 2azvA10 MET 55 HG2 -0.02 0.01 -0.15 -0.04 2.63 2.43 2azvA10 MET 55 HG3 -0.01 -0.02 -0.08 -0.04 2.56 2.42 2azvA10 MET 55 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.97 2azvA10 LYS 56 H -0.02 0.05 0.14 -0.55 8.42 8.04 2azvA10 LYS 56 HA -0.00 0.15 0.51 -0.75 4.32 4.22 2azvA10 LYS 56 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 2azvA10 LYS 56 HB3 -0.02 0.05 0.05 -0.04 1.79 1.84 2azvA10 LYS 56 HG2 -0.03 -0.10 0.15 -0.04 1.46 1.45 2azvA10 LYS 56 HG3 -0.03 0.06 0.05 -0.04 1.46 1.50 2azvA10 LYS 56 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2azvA10 LYS 56 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.56 2azvA10 LYS 56 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 2azvA10 LYS 56 HE3 -0.03 0.07 0.01 -0.04 2.99 3.00 2azvA10 ASN 57 H 0.00 0.02 0.08 -0.55 8.53 8.08 2azvA10 ASN 57 HA 0.01 0.03 0.34 -0.75 4.76 4.39 2azvA10 ASN 57 HB2 0.02 0.22 -0.22 -0.04 2.88 2.86 2azvA10 ASN 57 HB3 0.00 -0.02 0.10 -0.04 2.79 2.84 2azvA10 ASN 57 HD21 -0.00 0.12 -0.52 -0.04 7.03 6.59 2azvA10 ASN 57 HD22 -0.01 0.01 -0.17 -0.04 7.74 7.53 2azvA10 HIS 58 H 0.05 0.06 0.18 -0.55 8.41 8.16 2azvA10 HIS 58 HA -0.01 -0.03 0.40 -0.75 4.63 4.23 2azvA10 HIS 58 HB2 -0.01 0.08 -0.15 -0.04 3.26 3.14 2azvA10 HIS 58 HB3 -0.01 0.13 0.08 -0.04 3.20 3.35 2azvA10 HIS 58 HD2 -0.01 0.04 0.05 -0.04 6.97 7.01 2azvA10 HIS 58 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 2azvA10 ASP 59 H -0.87 0.13 0.05 -0.55 8.40 7.16 2azvA10 ASP 59 HA -0.28 0.03 0.19 -0.75 4.63 3.82 2azvA10 ASP 59 HB2 0.05 0.09 -0.46 -0.04 2.71 2.35 2azvA10 ASP 59 HB3 -0.03 0.04 0.14 -0.04 2.70 2.81