============================================================================= 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. TYR 6 0.840 2.633 -5.184 -4.316 -99.200 -91.000 TRP 23 1.040 8.970 1.196 -1.723 -99.200 -91.000 TRP6 23 1.020 9.293 -0.712 -0.364 -99.200 -91.000 PHE 27 1.000 -7.877 0.147 -1.396 -99.200 -91.000 TYR 41 0.840 -24.326 -1.595 -16.352 -99.200 -91.000 PHE 55 1.000 1.140 6.172 -1.054 -99.200 -91.000 TYR 64 0.840 -3.950 5.890 1.430 -99.200 -91.000 TYR 72 0.840 1.613 -1.119 7.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyaA4 MET 1 H 0.04 0.00 0.08 -0.55 8.47 8.04 2jyaA4 MET 1 HA 0.05 -0.06 0.17 -0.75 4.52 3.92 2jyaA4 MET 1 HB2 0.10 -0.00 -0.03 -0.04 2.15 2.18 2jyaA4 MET 1 HB3 0.08 -0.09 0.13 -0.04 2.03 2.11 2jyaA4 MET 1 HG2 0.06 -0.05 0.03 -0.04 2.63 2.63 2jyaA4 MET 1 HG3 0.07 0.10 -0.04 -0.04 2.56 2.64 2jyaA4 MET 1 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10 2jyaA4 SER 2 H 0.08 0.12 0.12 -0.55 8.46 8.24 2jyaA4 SER 2 HA 0.09 0.47 0.86 -0.75 4.49 5.15 2jyaA4 SER 2 HB2 0.06 -0.05 0.04 -0.04 3.95 3.96 2jyaA4 SER 2 HB3 0.07 0.04 -0.08 -0.04 3.93 3.91 2jyaA4 ALA 3 H 0.16 0.68 0.37 -0.55 8.40 9.07 2jyaA4 ALA 3 HA 0.21 0.19 1.04 -0.75 4.34 5.03 2jyaA4 ALA 3 HB3 0.23 -0.01 -0.05 -0.04 1.41 1.53 2jyaA4 LYS 4 H 0.21 0.78 0.35 -0.55 8.42 9.20 2jyaA4 LYS 4 HA 0.20 0.21 1.02 -0.75 4.32 4.99 2jyaA4 LYS 4 HB2 0.15 0.02 0.02 -0.04 1.87 2.02 2jyaA4 LYS 4 HB3 0.10 -0.01 0.00 -0.04 1.79 1.84 2jyaA4 LYS 4 HG2 0.19 0.15 0.16 -0.04 1.46 1.92 2jyaA4 LYS 4 HG3 0.44 -0.08 0.08 -0.04 1.46 1.86 2jyaA4 LYS 4 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 2jyaA4 LYS 4 HD3 -0.18 -0.01 -0.05 -0.04 1.68 1.40 2jyaA4 LYS 4 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 2jyaA4 LYS 4 HE3 0.04 0.03 -0.09 -0.04 2.99 2.93 2jyaA4 ILE 5 H 0.27 0.63 0.26 -0.55 8.25 8.85 2jyaA4 ILE 5 HA 0.26 0.36 1.09 -0.75 4.18 5.13 2jyaA4 ILE 5 HB 0.25 -0.10 0.09 -0.04 1.89 2.09 2jyaA4 ILE 5 HG12 0.08 0.03 -0.12 -0.04 1.49 1.44 2jyaA4 ILE 5 HG13 0.20 0.00 -0.27 -0.04 1.21 1.10 2jyaA4 ILE 5 HG23 0.26 -0.01 -0.07 -0.04 0.93 1.07 2jyaA4 ILE 5 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.56 2jyaA4 TYR 6 H 0.12 0.64 0.34 -0.55 8.29 8.84 2jyaA4 TYR 6 HA 0.17 0.32 0.61 -0.75 4.56 4.91 2jyaA4 TYR 6 HB2 0.00 -0.05 0.04 -0.04 3.06 3.01 2jyaA4 TYR 6 HB3 0.08 0.06 -0.08 -0.04 2.98 2.99 2jyaA4 TYR 6 HD2 0.04 -0.06 -0.30 -0.04 7.15 6.80 2jyaA4 TYR 6 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 2jyaA4 ARG 7 H -0.08 0.26 -0.01 -0.55 8.46 8.08 2jyaA4 ARG 7 HA -0.36 0.20 0.69 -0.75 4.34 4.11 2jyaA4 ARG 7 HB2 -1.88 -0.04 -0.13 -0.04 1.90 -0.19 2jyaA4 ARG 7 HB3 -1.00 -0.11 0.11 -0.04 1.80 0.76 2jyaA4 ARG 7 HG2 -0.42 0.05 -0.26 -0.04 1.67 1.00 2jyaA4 ARG 7 HG3 -0.54 0.25 -0.46 -0.04 1.67 0.88 2jyaA4 ARG 7 HD2 -1.40 -0.08 -0.13 -0.04 3.22 1.57 2jyaA4 ARG 7 HD3 -0.67 -0.11 -0.07 -0.04 3.22 2.32 2jyaA4 PRO 8 HA 0.03 0.04 0.46 -0.51 4.44 4.46 2jyaA4 PRO 8 HB2 0.04 0.06 -0.07 -0.04 2.28 2.26 2jyaA4 PRO 8 HB3 0.19 0.03 0.05 -0.04 2.02 2.24 2jyaA4 PRO 8 HG2 -0.03 -0.04 -0.33 -0.04 2.03 1.59 2jyaA4 PRO 8 HG3 0.09 0.09 0.01 -0.04 2.03 2.17 2jyaA4 PRO 8 HD2 -0.18 0.28 0.15 -0.04 3.68 3.89 2jyaA4 PRO 8 HD3 -0.25 0.08 -0.03 -0.04 3.65 3.40 2jyaA4 ALA 9 H -0.02 0.14 0.16 -0.55 8.40 8.13 2jyaA4 ALA 9 HA -0.05 0.09 0.48 -0.75 4.34 4.10 2jyaA4 ALA 9 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 2jyaA4 LYS 10 H -0.01 0.09 -0.26 -0.55 8.42 7.68 2jyaA4 LYS 10 HA -0.02 0.09 0.66 -0.75 4.32 4.29 2jyaA4 LYS 10 HB2 -0.01 0.30 0.08 -0.04 1.87 2.20 2jyaA4 LYS 10 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.74 2jyaA4 LYS 10 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 2jyaA4 LYS 10 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 2jyaA4 LYS 10 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 2jyaA4 LYS 10 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2jyaA4 LYS 10 HE2 -0.00 -0.01 -0.18 -0.04 2.99 2.76 2jyaA4 LYS 10 HE3 -0.01 0.20 -0.09 -0.04 2.99 3.05 2jyaA4 THR 11 H -0.03 0.15 -0.02 -0.55 8.28 7.83 2jyaA4 THR 11 HA -0.02 0.10 0.56 -0.75 4.39 4.29 2jyaA4 THR 11 HB -0.04 0.01 -0.00 -0.04 4.32 4.25 2jyaA4 THR 11 HG23 -0.07 -0.02 0.07 -0.04 1.22 1.15 2jyaA4 ALA 12 H -0.01 0.08 -0.19 -0.55 8.40 7.73 2jyaA4 ALA 12 HA -0.00 0.14 0.24 -0.75 4.34 3.96 2jyaA4 ALA 12 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 2jyaA4 MET 13 H -0.01 0.16 0.05 -0.55 8.47 8.13 2jyaA4 MET 13 HA -0.01 0.07 0.61 -0.75 4.52 4.43 2jyaA4 MET 13 HB2 -0.01 0.01 0.16 -0.04 2.15 2.28 2jyaA4 MET 13 HB3 -0.01 0.03 0.05 -0.04 2.03 2.06 2jyaA4 MET 13 HG2 -0.01 0.03 0.02 -0.04 2.63 2.63 2jyaA4 MET 13 HG3 -0.01 -0.03 0.06 -0.04 2.56 2.54 2jyaA4 MET 13 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 2jyaA4 GLN 14 H -0.01 0.20 0.08 -0.55 8.47 8.20 2jyaA4 GLN 14 HA -0.01 0.18 0.65 -0.75 4.36 4.43 2jyaA4 GLN 14 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 2jyaA4 GLN 14 HB3 -0.01 -0.00 0.14 -0.04 2.02 2.10 2jyaA4 GLN 14 HG2 -0.01 0.09 -0.38 -0.04 2.40 2.05 2jyaA4 GLN 14 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 2jyaA4 GLN 14 HE21 -0.01 0.14 -0.53 -0.04 6.97 6.52 2jyaA4 GLN 14 HE22 -0.01 0.09 -0.07 -0.04 7.69 7.66 2jyaA4 SER 15 H -0.01 0.28 -0.31 -0.55 8.46 7.88 2jyaA4 SER 15 HA -0.01 0.10 0.66 -0.75 4.49 4.49 2jyaA4 SER 15 HB2 -0.01 0.03 0.00 -0.04 3.95 3.94 2jyaA4 SER 15 HB3 -0.01 0.08 -0.06 -0.04 3.93 3.90 2jyaA4 GLY 16 H -0.01 0.18 0.08 -0.55 8.43 8.14 2jyaA4 GLY 16 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 2jyaA4 GLY 16 HA3 -0.00 0.12 0.57 -0.51 4.01 4.19 2jyaA4 THR 17 H -0.01 0.07 -0.14 -0.55 8.28 7.66 2jyaA4 THR 17 HA -0.01 0.17 0.69 -0.75 4.39 4.49 2jyaA4 THR 17 HB -0.01 0.09 -0.27 -0.04 4.32 4.09 2jyaA4 THR 17 HG23 -0.01 0.06 -0.18 -0.04 1.22 1.05 2jyaA4 ALA 18 H -0.01 0.14 0.08 -0.55 8.40 8.06 2jyaA4 ALA 18 HA -0.01 0.05 0.43 -0.75 4.34 4.05 2jyaA4 ALA 18 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2jyaA4 LYS 19 H -0.01 0.16 0.12 -0.55 8.42 8.13 2jyaA4 LYS 19 HA -0.01 0.08 0.59 -0.75 4.32 4.23 2jyaA4 LYS 19 HB2 -0.01 0.01 0.23 -0.04 1.87 2.06 2jyaA4 LYS 19 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 2jyaA4 LYS 19 HG2 -0.01 0.02 0.09 -0.04 1.46 1.52 2jyaA4 LYS 19 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 2jyaA4 LYS 19 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 2jyaA4 LYS 19 HD3 -0.01 0.01 0.05 -0.04 1.68 1.70 2jyaA4 LYS 19 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 2jyaA4 LYS 19 HE3 -0.01 0.03 -0.15 -0.04 2.99 2.82 2jyaA4 THR 20 H -0.02 0.40 0.10 -0.55 8.28 8.21 2jyaA4 THR 20 HA -0.01 0.18 0.60 -0.75 4.39 4.40 2jyaA4 THR 20 HB -0.02 -0.00 -0.11 -0.04 4.32 4.15 2jyaA4 THR 20 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 2jyaA4 ASN 21 H -0.02 0.09 -0.56 -0.55 8.53 7.49 2jyaA4 ASN 21 HA -0.05 0.01 0.41 -0.75 4.76 4.38 2jyaA4 ASN 21 HB2 -0.04 -0.01 0.13 -0.04 2.88 2.92 2jyaA4 ASN 21 HB3 -0.06 0.13 0.07 -0.04 2.79 2.88 2jyaA4 ASN 21 HD21 -0.04 0.14 -0.05 -0.04 7.03 7.04 2jyaA4 ASN 21 HD22 -0.03 -0.03 0.13 -0.04 7.74 7.78 2jyaA4 VAL 22 H -0.05 0.37 0.25 -0.55 8.24 8.27 2jyaA4 VAL 22 HA 0.00 0.16 0.72 -0.75 4.13 4.26 2jyaA4 VAL 22 HB 0.15 0.09 0.05 -0.04 2.12 2.37 2jyaA4 VAL 22 HG13 0.04 -0.03 -0.28 -0.04 0.97 0.66 2jyaA4 VAL 22 HG23 0.01 0.08 -0.18 -0.04 0.95 0.81 2jyaA4 TRP 23 H 0.34 0.49 0.20 -0.55 7.97 8.46 2jyaA4 TRP 23 HA -0.07 0.14 0.70 -0.75 4.62 4.64 2jyaA4 TRP 23 HB2 0.04 0.04 -0.12 -0.04 3.23 3.15 2jyaA4 TRP 23 HB3 -0.00 0.05 -0.08 -0.04 3.23 3.15 2jyaA4 TRP 23 HD1 0.02 0.20 -0.23 -0.04 7.22 7.17 2jyaA4 TRP 23 HE1 0.01 0.07 0.03 -0.04 10.20 10.26 2jyaA4 TRP 23 HE3 0.02 0.13 -0.23 -0.04 7.59 7.46 2jyaA4 TRP 23 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 2jyaA4 TRP 23 HZ3 0.06 0.08 -0.21 -0.04 7.13 7.02 2jyaA4 TRP 23 HH2 0.04 0.01 -0.04 -0.04 7.19 7.15 2jyaA4 VAL 24 H -0.19 0.53 0.43 -0.55 8.24 8.46 2jyaA4 VAL 24 HA -0.03 0.26 1.07 -0.75 4.13 4.68 2jyaA4 VAL 24 HB -1.08 -0.06 0.09 -0.04 2.12 1.03 2jyaA4 VAL 24 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.72 2jyaA4 VAL 24 HG23 -0.17 0.03 -0.02 -0.04 0.95 0.75 2jyaA4 LEU 25 H 0.10 0.68 0.30 -0.55 8.37 8.91 2jyaA4 LEU 25 HA 0.18 0.29 0.97 -0.75 4.35 5.03 2jyaA4 LEU 25 HB2 0.23 -0.07 -0.03 -0.04 1.64 1.73 2jyaA4 LEU 25 HB3 0.34 -0.06 0.16 -0.04 1.64 2.04 2jyaA4 LEU 25 HG 0.19 0.02 0.00 -0.04 1.64 1.80 2jyaA4 LEU 25 HD13 0.39 -0.00 -0.25 -0.04 0.93 1.02 2jyaA4 LEU 25 HD23 0.14 0.01 -0.16 -0.04 0.89 0.84 2jyaA4 GLU 26 H 0.25 0.61 0.26 -0.55 8.60 9.17 2jyaA4 GLU 26 HA 0.11 0.32 1.12 -0.75 4.29 5.09 2jyaA4 GLU 26 HB2 0.21 -0.05 -0.03 -0.04 2.09 2.17 2jyaA4 GLU 26 HB3 0.26 -0.05 0.09 -0.04 1.99 2.25 2jyaA4 GLU 26 HG2 -0.01 0.00 -0.21 -0.04 2.34 2.09 2jyaA4 GLU 26 HG3 -0.05 0.17 -0.28 -0.04 2.34 2.14 2jyaA4 PHE 27 H -0.23 0.54 0.26 -0.55 8.34 8.36 2jyaA4 PHE 27 HA 0.10 0.19 0.94 -0.75 4.62 5.09 2jyaA4 PHE 27 HB2 0.09 -0.00 -0.14 -0.04 3.15 3.06 2jyaA4 PHE 27 HB3 0.13 -0.00 -0.17 -0.04 3.06 2.98 2jyaA4 PHE 27 HD2 0.11 0.01 -0.31 -0.04 7.28 7.05 2jyaA4 PHE 27 HE2 0.08 -0.02 -0.09 -0.04 7.38 7.30 2jyaA4 PHE 27 HZ 0.07 0.00 -0.02 -0.04 7.32 7.33 2jyaA4 ASP 28 H 0.25 0.23 -0.05 -0.55 8.40 8.28 2jyaA4 ASP 28 HA 0.01 0.12 0.69 -0.75 4.63 4.69 2jyaA4 ASP 28 HB2 0.06 0.06 0.08 -0.04 2.71 2.87 2jyaA4 ASP 28 HB3 0.10 -0.13 0.21 -0.04 2.70 2.83 2jyaA4 ALA 29 H -0.02 0.29 -0.04 -0.55 8.40 8.09 2jyaA4 ALA 29 HA 0.32 0.03 0.48 -0.75 4.34 4.41 2jyaA4 ALA 29 HB3 0.13 -0.00 0.13 -0.04 1.41 1.62 2jyaA4 GLU 30 H 0.12 0.15 0.14 -0.55 8.60 8.46 2jyaA4 GLU 30 HA 0.05 0.14 0.50 -0.75 4.29 4.24 2jyaA4 GLU 30 HB2 0.04 -0.00 0.20 -0.04 2.09 2.28 2jyaA4 GLU 30 HB3 0.06 0.04 0.09 -0.04 1.99 2.13 2jyaA4 GLU 30 HG2 0.07 -0.04 0.11 -0.04 2.34 2.44 2jyaA4 GLU 30 HG3 0.04 0.01 -0.00 -0.04 2.34 2.35 2jyaA4 VAL 31 H 0.06 0.20 -0.73 -0.55 8.24 7.23 2jyaA4 VAL 31 HA 0.04 0.22 0.87 -0.75 4.13 4.51 2jyaA4 VAL 31 HB 0.05 -0.03 -0.16 -0.04 2.12 1.94 2jyaA4 VAL 31 HG13 0.08 -0.04 0.05 -0.04 0.97 1.02 2jyaA4 VAL 31 HG23 0.04 0.04 -0.03 -0.04 0.95 0.95 2jyaA4 PRO 32 HA 0.02 -0.35 0.72 -0.51 4.44 4.31 2jyaA4 PRO 32 HB2 0.01 -0.10 0.21 -0.04 2.28 2.36 2jyaA4 PRO 32 HB3 0.01 0.03 0.15 -0.04 2.02 2.18 2jyaA4 PRO 32 HG2 0.02 -0.07 0.03 -0.04 2.03 1.97 2jyaA4 PRO 32 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2jyaA4 PRO 32 HD2 0.03 0.16 0.21 -0.04 3.68 4.04 2jyaA4 PRO 32 HD3 0.02 0.20 0.12 -0.04 3.65 3.96 2jyaA4 ARG 33 H 0.01 0.06 0.07 -0.55 8.46 8.05 2jyaA4 ARG 33 HA 0.01 0.44 0.49 -0.75 4.34 4.52 2jyaA4 ARG 33 HB2 0.01 -0.02 0.04 -0.04 1.90 1.88 2jyaA4 ARG 33 HB3 0.00 0.01 0.00 -0.04 1.80 1.77 2jyaA4 ARG 33 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 2jyaA4 ARG 33 HG3 0.02 0.01 -0.12 -0.04 1.67 1.54 2jyaA4 ARG 33 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 2jyaA4 ARG 33 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 2jyaA4 LYS 34 H 0.02 -0.02 -0.53 -0.55 8.42 7.33 2jyaA4 LYS 34 HA 0.03 0.06 0.50 -0.75 4.32 4.16 2jyaA4 LYS 34 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 2jyaA4 LYS 34 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 2jyaA4 LYS 34 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 2jyaA4 LYS 34 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 2jyaA4 LYS 34 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 2jyaA4 LYS 34 HD3 0.02 -0.11 -0.04 -0.04 1.68 1.51 2jyaA4 LYS 34 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 2jyaA4 LYS 34 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 2jyaA4 ILE 35 H 0.04 0.44 0.24 -0.55 8.25 8.42 2jyaA4 ILE 35 HA 0.03 0.09 0.63 -0.75 4.18 4.18 2jyaA4 ILE 35 HB 0.03 0.04 -0.02 -0.04 1.89 1.90 2jyaA4 ILE 35 HG12 0.04 -0.08 -0.08 -0.04 1.49 1.33 2jyaA4 ILE 35 HG13 0.03 0.25 -0.55 -0.04 1.21 0.90 2jyaA4 ILE 35 HG23 0.04 0.00 -0.09 -0.04 0.93 0.84 2jyaA4 ILE 35 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.82 2jyaA4 ASP 36 H 0.03 0.14 0.06 -0.55 8.40 8.09 2jyaA4 ASP 36 HA 0.03 0.12 0.41 -0.75 4.63 4.44 2jyaA4 ASP 36 HB2 0.03 -0.03 0.08 -0.04 2.71 2.75 2jyaA4 ASP 36 HB3 0.03 -0.03 0.05 -0.04 2.70 2.71 2jyaA4 PRO 37 HA 0.07 0.00 0.37 -0.51 4.44 4.38 2jyaA4 PRO 37 HB2 0.00 0.07 0.05 -0.04 2.28 2.35 2jyaA4 PRO 37 HB3 0.01 0.06 0.16 -0.04 2.02 2.20 2jyaA4 PRO 37 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2jyaA4 PRO 37 HG3 0.00 0.08 0.09 -0.04 2.03 2.17 2jyaA4 PRO 37 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 2jyaA4 PRO 37 HD3 0.02 0.20 0.21 -0.04 3.65 4.04 2jyaA4 ILE 38 H 0.03 0.05 -0.50 -0.55 8.25 7.28 2jyaA4 ILE 38 HA 0.03 0.10 0.43 -0.75 4.18 3.98 2jyaA4 ILE 38 HB 0.03 -0.02 -0.01 -0.04 1.89 1.85 2jyaA4 ILE 38 HG12 0.02 -0.08 0.01 -0.04 1.49 1.40 2jyaA4 ILE 38 HG13 0.02 0.03 0.01 -0.04 1.21 1.23 2jyaA4 ILE 38 HG23 0.02 0.02 -0.06 -0.04 0.93 0.86 2jyaA4 ILE 38 HD13 0.01 0.01 -0.02 -0.04 0.88 0.85 2jyaA4 MET 39 H 0.04 0.36 -0.19 -0.55 8.47 8.13 2jyaA4 MET 39 HA 0.03 0.18 0.65 -0.75 4.52 4.63 2jyaA4 MET 39 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 2jyaA4 MET 39 HB3 0.03 0.00 -0.18 -0.04 2.03 1.85 2jyaA4 MET 39 HG2 0.03 -0.11 -0.06 -0.04 2.63 2.46 2jyaA4 MET 39 HG3 0.04 0.05 -0.16 -0.04 2.56 2.45 2jyaA4 MET 39 HE3 0.05 -0.01 -0.00 -0.04 2.10 2.09 2jyaA4 GLY 40 H 0.07 0.06 -0.20 -0.55 8.43 7.81 2jyaA4 GLY 40 HA2 0.03 0.18 0.65 -0.51 4.01 4.37 2jyaA4 GLY 40 HA3 0.06 0.18 -0.02 -0.51 4.01 3.71 2jyaA4 TYR 41 H 0.16 0.12 0.05 -0.55 8.29 8.06 2jyaA4 TYR 41 HA 0.01 0.06 0.39 -0.75 4.56 4.26 2jyaA4 TYR 41 HB2 0.01 0.00 0.16 -0.04 3.06 3.19 2jyaA4 TYR 41 HB3 0.01 0.09 0.22 -0.04 2.98 3.25 2jyaA4 TYR 41 HD2 0.00 0.01 0.02 -0.04 7.15 7.13 2jyaA4 TYR 41 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 2jyaA4 THR 42 H -0.17 0.28 0.23 -0.55 8.28 8.07 2jyaA4 THR 42 HA -0.19 0.01 0.35 -0.75 4.39 3.81 2jyaA4 THR 42 HB -0.22 0.01 0.06 -0.04 4.32 4.14 2jyaA4 THR 42 HG23 -0.65 -0.01 -0.04 -0.04 1.22 0.48 2jyaA4 SER 43 H -0.05 0.46 -0.87 -0.55 8.46 7.46 2jyaA4 SER 43 HA -0.03 0.08 0.55 -0.75 4.49 4.34 2jyaA4 SER 43 HB2 0.01 0.04 -0.05 -0.04 3.95 3.91 2jyaA4 SER 43 HB3 0.01 -0.01 -0.40 -0.04 3.93 3.49 2jyaA4 SER 44 H -0.02 0.24 -0.47 -0.55 8.46 7.66 2jyaA4 SER 44 HA -0.01 0.11 0.49 -0.75 4.49 4.33 2jyaA4 SER 44 HB2 0.01 0.03 0.24 -0.04 3.95 4.19 2jyaA4 SER 44 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 2jyaA4 SER 45 H -0.04 0.30 -0.32 -0.55 8.46 7.86 2jyaA4 SER 45 HA -0.03 0.11 0.56 -0.75 4.49 4.37 2jyaA4 SER 45 HB2 -0.10 -0.12 0.16 -0.04 3.95 3.85 2jyaA4 SER 45 HB3 -0.06 0.08 0.12 -0.04 3.93 4.04 2jyaA4 ASP 46 H -0.01 0.35 -0.80 -0.55 8.40 7.39 2jyaA4 ASP 46 HA -0.01 0.15 0.74 -0.75 4.63 4.76 2jyaA4 ASP 46 HB2 -0.01 0.02 -0.24 -0.04 2.71 2.43 2jyaA4 ASP 46 HB3 -0.01 0.06 -0.06 -0.04 2.70 2.65 2jyaA4 MET 47 H -0.00 0.17 0.07 -0.55 8.47 8.17 2jyaA4 MET 47 HA 0.01 -0.08 0.76 -0.75 4.52 4.46 2jyaA4 MET 47 HB2 0.01 0.04 0.05 -0.04 2.15 2.20 2jyaA4 MET 47 HB3 0.00 -0.03 0.10 -0.04 2.03 2.06 2jyaA4 MET 47 HG2 0.00 0.07 0.13 -0.04 2.63 2.80 2jyaA4 MET 47 HG3 0.00 0.01 0.05 -0.04 2.56 2.58 2jyaA4 MET 47 HE3 -0.00 0.00 0.04 -0.04 2.10 2.10 2jyaA4 LYS 48 H 0.01 0.10 0.09 -0.55 8.42 8.06 2jyaA4 LYS 48 HA 0.02 0.19 0.22 -0.75 4.32 4.00 2jyaA4 LYS 48 HB2 0.01 0.10 -0.14 -0.04 1.87 1.80 2jyaA4 LYS 48 HB3 0.02 0.21 -0.04 -0.04 1.79 1.93 2jyaA4 LYS 48 HG2 0.03 0.01 -0.18 -0.04 1.46 1.28 2jyaA4 LYS 48 HG3 0.02 -0.19 -0.34 -0.04 1.46 0.90 2jyaA4 LYS 48 HD2 0.01 -0.01 -0.15 -0.04 1.69 1.50 2jyaA4 LYS 48 HD3 0.02 0.04 -0.11 -0.04 1.68 1.60 2jyaA4 LYS 48 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2jyaA4 LYS 48 HE3 0.02 -0.05 -0.09 -0.04 2.99 2.82 2jyaA4 GLN 49 H 0.01 0.24 0.12 -0.55 8.47 8.29 2jyaA4 GLN 49 HA -0.03 0.14 0.67 -0.75 4.36 4.38 2jyaA4 GLN 49 HB2 -0.03 0.01 0.00 -0.04 2.15 2.09 2jyaA4 GLN 49 HB3 -0.00 0.05 0.02 -0.04 2.02 2.05 2jyaA4 GLN 49 HG2 0.03 0.10 0.14 -0.04 2.40 2.63 2jyaA4 GLN 49 HG3 0.02 -0.10 0.22 -0.04 2.39 2.49 2jyaA4 GLN 49 HE21 0.11 -0.06 0.05 -0.04 6.97 7.03 2jyaA4 GLN 49 HE22 0.07 -0.00 0.02 -0.04 7.69 7.74 2jyaA4 GLN 50 H -0.07 0.26 0.13 -0.55 8.47 8.25 2jyaA4 GLN 50 HA -0.28 0.17 0.87 -0.75 4.36 4.36 2jyaA4 GLN 50 HB2 -0.07 -0.04 0.22 -0.04 2.15 2.23 2jyaA4 GLN 50 HB3 -0.09 0.02 0.08 -0.04 2.02 1.99 2jyaA4 GLN 50 HG2 -0.03 -0.03 0.00 -0.04 2.40 2.31 2jyaA4 GLN 50 HG3 -0.05 -0.07 0.07 -0.04 2.39 2.31 2jyaA4 GLN 50 HE21 -0.00 -0.11 -0.05 -0.04 6.97 6.77 2jyaA4 GLN 50 HE22 -0.01 0.20 0.03 -0.04 7.69 7.87 2jyaA4 VAL 51 H -0.78 0.21 0.30 -0.55 8.24 7.43 2jyaA4 VAL 51 HA -0.14 0.10 0.54 -0.75 4.13 3.88 2jyaA4 VAL 51 HB -0.31 -0.03 0.04 -0.04 2.12 1.77 2jyaA4 VAL 51 HG13 0.05 0.02 0.05 -0.04 0.97 1.05 2jyaA4 VAL 51 HG23 -0.06 0.09 0.01 -0.04 0.95 0.95 2jyaA4 LYS 52 H -0.02 0.20 0.23 -0.55 8.42 8.27 2jyaA4 LYS 52 HA 0.08 0.33 1.14 -0.75 4.32 5.12 2jyaA4 LYS 52 HB2 0.02 0.03 -0.04 -0.04 1.87 1.83 2jyaA4 LYS 52 HB3 0.03 0.03 -0.17 -0.04 1.79 1.64 2jyaA4 LYS 52 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 2jyaA4 LYS 52 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.37 2jyaA4 LYS 52 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2jyaA4 LYS 52 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2jyaA4 LYS 52 HE2 0.08 0.00 -0.02 -0.04 2.99 3.01 2jyaA4 LYS 52 HE3 0.11 -0.01 -0.07 -0.04 2.99 2.97 2jyaA4 LEU 53 H 0.09 0.65 0.39 -0.55 8.37 8.96 2jyaA4 LEU 53 HA -0.11 0.14 0.82 -0.75 4.35 4.45 2jyaA4 LEU 53 HB2 0.05 -0.01 0.09 -0.04 1.64 1.73 2jyaA4 LEU 53 HB3 -0.49 0.01 0.07 -0.04 1.64 1.19 2jyaA4 LEU 53 HG -0.05 0.05 -0.05 -0.04 1.64 1.54 2jyaA4 LEU 53 HD13 0.27 -0.03 -0.16 -0.04 0.93 0.98 2jyaA4 LEU 53 HD23 -0.51 -0.00 -0.03 -0.04 0.89 0.30 2jyaA4 THR 54 H -0.30 0.19 0.17 -0.55 8.28 7.79 2jyaA4 THR 54 HA -0.04 0.33 1.03 -0.75 4.39 4.96 2jyaA4 THR 54 HB -0.06 0.03 -0.04 -0.04 4.32 4.21 2jyaA4 THR 54 HG23 -0.06 0.00 -0.19 -0.04 1.22 0.94 2jyaA4 PHE 55 H 0.17 0.80 0.28 -0.55 8.34 9.04 2jyaA4 PHE 55 HA -0.01 0.13 0.79 -0.75 4.62 4.78 2jyaA4 PHE 55 HB2 0.00 0.10 0.01 -0.04 3.15 3.22 2jyaA4 PHE 55 HB3 -0.04 -0.16 0.04 -0.04 3.06 2.86 2jyaA4 PHE 55 HD2 -0.05 -0.01 -0.15 -0.04 7.28 7.03 2jyaA4 PHE 55 HE2 -0.17 0.02 -0.07 -0.04 7.38 7.11 2jyaA4 PHE 55 HZ -0.79 0.02 -0.05 -0.04 7.32 6.46 2jyaA4 GLU 56 H 0.15 0.16 0.15 -0.55 8.60 8.51 2jyaA4 GLU 56 HA 0.15 0.11 0.38 -0.75 4.29 4.18 2jyaA4 GLU 56 HB2 0.07 -0.04 0.10 -0.04 2.09 2.19 2jyaA4 GLU 56 HB3 0.08 0.05 0.08 -0.04 1.99 2.16 2jyaA4 GLU 56 HG2 0.05 0.05 -0.01 -0.04 2.34 2.39 2jyaA4 GLU 56 HG3 0.05 -0.02 0.06 -0.04 2.34 2.39 2jyaA4 THR 57 H 0.09 0.05 -0.17 -0.55 8.28 7.70 2jyaA4 THR 57 HA -0.20 0.26 0.79 -0.75 4.39 4.48 2jyaA4 THR 57 HB -0.24 -0.09 0.11 -0.04 4.32 4.07 2jyaA4 THR 57 HG23 -0.00 0.05 -0.13 -0.04 1.22 1.09 2jyaA4 GLN 58 H -1.38 0.26 0.12 -0.55 8.47 6.93 2jyaA4 GLN 58 HA -0.73 0.16 0.50 -0.75 4.36 3.53 2jyaA4 GLN 58 HB2 -2.51 0.09 0.07 -0.04 2.15 -0.24 2jyaA4 GLN 58 HB3 -0.80 -0.01 0.07 -0.04 2.02 1.25 2jyaA4 GLN 58 HG2 -0.36 0.01 -0.01 -0.04 2.40 1.99 2jyaA4 GLN 58 HG3 -0.43 0.07 -0.06 -0.04 2.39 1.93 2jyaA4 GLN 58 HE21 -0.30 -0.04 -0.14 -0.04 6.97 6.45 2jyaA4 GLN 58 HE22 -0.14 0.04 -0.16 -0.04 7.69 7.39 2jyaA4 GLU 59 H -0.39 0.11 -0.11 -0.55 8.60 7.67 2jyaA4 GLU 59 HA -0.22 0.12 0.26 -0.75 4.29 3.70 2jyaA4 GLU 59 HB2 -0.16 -0.04 0.03 -0.04 2.09 1.87 2jyaA4 GLU 59 HB3 -0.13 0.09 -0.04 -0.04 1.99 1.87 2jyaA4 GLU 59 HG2 -0.11 0.07 0.01 -0.04 2.34 2.28 2jyaA4 GLU 59 HG3 -0.13 0.06 0.01 -0.04 2.34 2.25 2jyaA4 GLN 60 H -0.22 0.06 -0.39 -0.55 8.47 7.37 2jyaA4 GLN 60 HA -0.20 0.13 0.50 -0.75 4.36 4.04 2jyaA4 GLN 60 HB2 -0.04 0.03 0.04 -0.04 2.15 2.14 2jyaA4 GLN 60 HB3 0.02 0.07 0.03 -0.04 2.02 2.10 2jyaA4 GLN 60 HG2 -0.01 0.09 0.00 -0.04 2.40 2.44 2jyaA4 GLN 60 HG3 -0.06 -0.09 -0.02 -0.04 2.39 2.19 2jyaA4 GLN 60 HE21 0.05 0.03 0.03 -0.04 6.97 7.03 2jyaA4 GLN 60 HE22 0.03 0.06 0.00 -0.04 7.69 7.74 2jyaA4 ALA 61 H -0.43 0.24 -0.35 -0.55 8.40 7.32 2jyaA4 ALA 61 HA -1.26 0.09 0.40 -0.75 4.34 2.81 2jyaA4 ALA 61 HB3 -0.14 0.04 0.02 -0.04 1.41 1.28 2jyaA4 GLU 62 H -0.36 0.52 -0.02 -0.55 8.60 8.19 2jyaA4 GLU 62 HA -0.70 0.10 0.48 -0.75 4.29 3.42 2jyaA4 GLU 62 HB2 -0.67 0.03 -0.01 -0.04 2.09 1.40 2jyaA4 GLU 62 HB3 -0.42 0.00 0.01 -0.04 1.99 1.54 2jyaA4 GLU 62 HG2 -0.19 -0.07 -0.11 -0.04 2.34 1.92 2jyaA4 GLU 62 HG3 -0.26 0.06 0.12 -0.04 2.34 2.21 2jyaA4 ALA 63 H -0.27 0.40 -0.19 -0.55 8.40 7.79 2jyaA4 ALA 63 HA -0.14 0.04 0.43 -0.75 4.34 3.91 2jyaA4 ALA 63 HB3 -0.13 0.04 0.09 -0.04 1.41 1.36 2jyaA4 TYR 64 H -0.21 0.25 -0.50 -0.55 8.29 7.28 2jyaA4 TYR 64 HA -0.11 0.05 0.42 -0.75 4.56 4.17 2jyaA4 TYR 64 HB2 -0.29 0.05 0.11 -0.04 3.06 2.88 2jyaA4 TYR 64 HB3 -0.34 0.14 0.16 -0.04 2.98 2.90 2jyaA4 TYR 64 HD2 0.04 0.01 -0.06 -0.04 7.15 7.10 2jyaA4 TYR 64 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 2jyaA4 ALA 65 H -0.10 0.48 -0.06 -0.55 8.40 8.18 2jyaA4 ALA 65 HA -0.19 -0.01 0.32 -0.75 4.34 3.71 2jyaA4 ALA 65 HB3 -0.12 0.05 0.06 -0.04 1.41 1.36 2jyaA4 GLN 66 H -0.21 0.55 -0.18 -0.55 8.47 8.08 2jyaA4 GLN 66 HA -0.02 0.06 0.26 -0.75 4.36 3.91 2jyaA4 GLN 66 HB2 -0.10 0.06 0.07 -0.04 2.15 2.14 2jyaA4 GLN 66 HB3 -0.02 -0.04 -0.03 -0.04 2.02 1.89 2jyaA4 GLN 66 HG2 0.17 -0.02 -0.01 -0.04 2.40 2.49 2jyaA4 GLN 66 HG3 -0.21 0.09 0.06 -0.04 2.39 2.30 2jyaA4 GLN 66 HE21 -0.23 0.10 -0.35 -0.04 6.97 6.45 2jyaA4 GLN 66 HE22 -0.02 -0.07 -0.12 -0.04 7.69 7.45 2jyaA4 ARG 67 H -0.14 0.36 -0.32 -0.55 8.46 7.80 2jyaA4 ARG 67 HA -0.08 0.00 0.45 -0.75 4.34 3.96 2jyaA4 ARG 67 HB2 -0.09 0.06 0.17 -0.04 1.90 2.00 2jyaA4 ARG 67 HB3 -0.16 0.17 0.16 -0.04 1.80 1.92 2jyaA4 ARG 67 HG2 -0.09 -0.00 -0.09 -0.04 1.67 1.44 2jyaA4 ARG 67 HG3 -0.06 -0.05 0.07 -0.04 1.67 1.59 2jyaA4 ARG 67 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 2jyaA4 ARG 67 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 2jyaA4 LYS 68 H -0.21 0.31 -0.37 -0.55 8.42 7.60 2jyaA4 LYS 68 HA -0.15 0.07 0.62 -0.75 4.32 4.11 2jyaA4 LYS 68 HB2 -0.26 0.06 0.13 -0.04 1.87 1.76 2jyaA4 LYS 68 HB3 -0.21 -0.06 0.07 -0.04 1.79 1.54 2jyaA4 LYS 68 HG2 -0.64 0.27 -0.01 -0.04 1.46 1.05 2jyaA4 LYS 68 HG3 -0.63 -0.09 -0.05 -0.04 1.46 0.65 2jyaA4 LYS 68 HD2 -0.21 -0.03 0.00 -0.04 1.69 1.41 2jyaA4 LYS 68 HD3 -0.23 0.04 -0.14 -0.04 1.68 1.32 2jyaA4 LYS 68 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.76 2jyaA4 LYS 68 HE3 -0.42 0.00 -0.05 -0.04 2.99 2.48 2jyaA4 GLY 69 H -0.09 0.23 -0.29 -0.55 8.43 7.74 2jyaA4 GLY 69 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 2jyaA4 GLY 69 HA3 -0.03 0.09 0.68 -0.51 4.01 4.23 2jyaA4 ILE 70 H -0.07 0.23 -0.15 -0.55 8.25 7.71 2jyaA4 ILE 70 HA 0.02 0.12 0.48 -0.75 4.18 4.06 2jyaA4 ILE 70 HB -0.00 -0.14 0.10 -0.04 1.89 1.81 2jyaA4 ILE 70 HG12 -0.05 0.05 -0.09 -0.04 1.49 1.36 2jyaA4 ILE 70 HG13 -0.12 0.00 -0.04 -0.04 1.21 1.01 2jyaA4 ILE 70 HG23 0.10 0.05 -0.16 -0.04 0.93 0.88 2jyaA4 ILE 70 HD13 -0.16 -0.03 -0.09 -0.04 0.88 0.56 2jyaA4 GLU 71 H 0.05 0.26 0.32 -0.55 8.60 8.69 2jyaA4 GLU 71 HA 0.12 0.03 0.61 -0.75 4.29 4.30 2jyaA4 GLU 71 HB2 -0.00 -0.03 0.03 -0.04 2.09 2.05 2jyaA4 GLU 71 HB3 0.02 0.03 0.14 -0.04 1.99 2.14 2jyaA4 GLU 71 HG2 0.04 0.18 0.14 -0.04 2.34 2.65 2jyaA4 GLU 71 HG3 0.05 -0.12 -0.07 -0.04 2.34 2.16 2jyaA4 TYR 72 H -0.12 0.19 0.20 -0.55 8.29 8.01 2jyaA4 TYR 72 HA 0.06 0.28 0.99 -0.75 4.56 5.13 2jyaA4 TYR 72 HB2 0.06 -0.01 -0.11 -0.04 3.06 2.96 2jyaA4 TYR 72 HB3 0.04 0.07 -0.26 -0.04 2.98 2.79 2jyaA4 TYR 72 HD2 0.01 0.07 -0.11 -0.04 7.15 7.09 2jyaA4 TYR 72 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.74 2jyaA4 ARG 73 H 0.15 0.63 0.36 -0.55 8.46 9.04 2jyaA4 ARG 73 HA -0.05 0.12 0.88 -0.75 4.34 4.53 2jyaA4 ARG 73 HB2 0.01 0.01 -0.02 -0.04 1.90 1.85 2jyaA4 ARG 73 HB3 0.06 -0.01 0.12 -0.04 1.80 1.93 2jyaA4 ARG 73 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 2jyaA4 ARG 73 HG3 0.04 0.05 -0.19 -0.04 1.67 1.53 2jyaA4 ARG 73 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.21 2jyaA4 ARG 73 HD3 -0.01 -0.07 0.15 -0.04 3.22 3.25 2jyaA4 VAL 74 H 0.06 0.18 0.16 -0.55 8.24 8.09 2jyaA4 VAL 74 HA 0.24 0.27 0.86 -0.75 4.13 4.74 2jyaA4 VAL 74 HB 0.12 -0.00 0.07 -0.04 2.12 2.27 2jyaA4 VAL 74 HG13 0.22 -0.01 -0.16 -0.04 0.97 0.98 2jyaA4 VAL 74 HG23 0.24 -0.00 -0.09 -0.04 0.95 1.06 2jyaA4 ILE 75 H 0.27 0.69 0.33 -0.55 8.25 9.00 2jyaA4 ILE 75 HA 0.12 0.08 0.87 -0.75 4.18 4.49 2jyaA4 ILE 75 HB 0.14 -0.01 0.14 -0.04 1.89 2.12 2jyaA4 ILE 75 HG12 0.06 0.02 -0.11 -0.04 1.49 1.42 2jyaA4 ILE 75 HG13 0.10 -0.06 -0.60 -0.04 1.21 0.61 2jyaA4 ILE 75 HG23 0.04 0.03 -0.05 -0.04 0.93 0.91 2jyaA4 ILE 75 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 2jyaA4 LEU 76 H 0.11 0.12 0.13 -0.55 8.37 8.19 2jyaA4 LEU 76 HA 0.21 0.01 0.39 -0.75 4.35 4.21 2jyaA4 LEU 76 HB2 0.07 0.00 0.13 -0.04 1.64 1.80 2jyaA4 LEU 76 HB3 0.09 0.09 0.10 -0.04 1.64 1.87 2jyaA4 LEU 76 HG 0.12 -0.04 0.06 -0.04 1.64 1.74 2jyaA4 LEU 76 HD13 0.08 0.04 0.03 -0.04 0.93 1.04 2jyaA4 LEU 76 HD23 0.24 -0.03 -0.02 -0.04 0.89 1.05 2jyaA4 PRO 77 HA -0.11 0.19 0.55 -0.51 4.44 4.57 2jyaA4 PRO 77 HB2 -0.19 -0.07 0.08 -0.04 2.28 2.06 2jyaA4 PRO 77 HB3 -0.40 0.31 0.22 -0.04 2.02 2.11 2jyaA4 PRO 77 HG2 -0.14 -0.16 0.01 -0.04 2.03 1.71 2jyaA4 PRO 77 HG3 -0.62 0.09 0.04 -0.04 2.03 1.50 2jyaA4 PRO 77 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2jyaA4 PRO 77 HD3 -0.48 0.16 0.18 -0.04 3.65 3.47 2jyaA4 LYS 78 H -0.08 0.23 0.14 -0.55 8.42 8.15 2jyaA4 LYS 78 HA -0.02 0.15 0.37 -0.75 4.32 4.07 2jyaA4 LYS 78 HB2 -0.02 0.03 0.19 -0.04 1.87 2.03 2jyaA4 LYS 78 HB3 -0.03 0.01 0.13 -0.04 1.79 1.86 2jyaA4 LYS 78 HG2 -0.04 -0.03 0.08 -0.04 1.46 1.44 2jyaA4 LYS 78 HG3 -0.06 -0.01 0.09 -0.04 1.46 1.44 2jyaA4 LYS 78 HD2 -0.05 -0.00 -0.28 -0.04 1.69 1.32 2jyaA4 LYS 78 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 2jyaA4 LYS 78 HE2 -0.04 -0.03 0.06 -0.04 2.99 2.94 2jyaA4 LYS 78 HE3 -0.08 0.06 -0.06 -0.04 2.99 2.87 2jyaA4 GLU 79 H -0.04 -0.06 -0.80 -0.55 8.60 7.16 2jyaA4 GLU 79 HA -0.01 0.20 0.75 -0.75 4.29 4.48 2jyaA4 GLU 79 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 2jyaA4 GLU 79 HB3 -0.03 0.05 -0.22 -0.04 1.99 1.76 2jyaA4 GLU 79 HG2 -0.09 -0.11 -0.12 -0.04 2.34 1.98 2jyaA4 GLU 79 HG3 -0.03 0.01 -0.21 -0.04 2.34 2.07 2jyaA4 ALA 80 H -0.00 0.10 -0.13 -0.55 8.40 7.82 2jyaA4 ALA 80 HA 0.06 0.19 0.45 -0.75 4.34 4.29 2jyaA4 ALA 80 HB3 0.12 0.01 0.07 -0.04 1.41 1.57