============================================================================= 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 3.609 -5.124 -4.307 -99.200 -91.000 TRP 23 1.040 9.434 1.110 -1.380 -99.200 -91.000 TRP6 23 1.020 9.685 -0.790 0.001 -99.200 -91.000 PHE 27 1.000 -6.797 0.112 -0.989 -99.200 -91.000 TYR 41 0.840 -19.482 -4.517 -11.968 -99.200 -91.000 PHE 55 1.000 1.601 6.129 -1.407 -99.200 -91.000 TYR 64 0.840 -3.995 6.431 1.896 -99.200 -91.000 TYR 72 0.840 1.203 -1.016 7.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyaA14 MET 1 H 0.05 0.00 0.12 -0.55 8.47 8.09 2jyaA14 MET 1 HA 0.13 0.16 0.31 -0.75 4.52 4.37 2jyaA14 MET 1 HB2 -0.08 -0.03 0.01 -0.04 2.15 2.01 2jyaA14 MET 1 HB3 0.00 -0.08 -0.13 -0.04 2.03 1.77 2jyaA14 MET 1 HG2 0.25 0.08 0.17 -0.04 2.63 3.09 2jyaA14 MET 1 HG3 0.06 -0.00 0.10 -0.04 2.56 2.67 2jyaA14 MET 1 HE3 -0.13 0.01 -0.02 -0.04 2.10 1.92 2jyaA14 SER 2 H 0.17 0.05 0.11 -0.55 8.46 8.23 2jyaA14 SER 2 HA 0.07 0.41 0.91 -0.75 4.49 5.14 2jyaA14 SER 2 HB2 0.07 0.02 0.01 -0.04 3.95 4.01 2jyaA14 SER 2 HB3 0.06 0.06 -0.07 -0.04 3.93 3.94 2jyaA14 ALA 3 H 0.13 0.67 0.30 -0.55 8.40 8.95 2jyaA14 ALA 3 HA 0.27 0.17 0.55 -0.75 4.34 4.58 2jyaA14 ALA 3 HB3 0.11 -0.01 -0.12 -0.04 1.41 1.35 2jyaA14 LYS 4 H 0.24 0.69 0.38 -0.55 8.42 9.18 2jyaA14 LYS 4 HA 0.21 0.33 1.03 -0.75 4.32 5.13 2jyaA14 LYS 4 HB2 0.19 0.00 0.08 -0.04 1.87 2.10 2jyaA14 LYS 4 HB3 0.14 0.00 0.08 -0.04 1.79 1.97 2jyaA14 LYS 4 HG2 0.23 0.31 0.27 -0.04 1.46 2.23 2jyaA14 LYS 4 HG3 0.49 -0.09 0.05 -0.04 1.46 1.87 2jyaA14 LYS 4 HD2 0.06 -0.04 -0.02 -0.04 1.69 1.64 2jyaA14 LYS 4 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.50 2jyaA14 LYS 4 HE2 0.05 0.01 -0.02 -0.04 2.99 3.00 2jyaA14 LYS 4 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 2jyaA14 ILE 5 H 0.28 0.52 0.33 -0.55 8.25 8.82 2jyaA14 ILE 5 HA 0.25 0.37 1.09 -0.75 4.18 5.13 2jyaA14 ILE 5 HB 0.24 -0.08 0.13 -0.04 1.89 2.14 2jyaA14 ILE 5 HG12 0.06 0.02 -0.20 -0.04 1.49 1.33 2jyaA14 ILE 5 HG13 0.17 0.01 -0.34 -0.04 1.21 1.01 2jyaA14 ILE 5 HG23 0.24 -0.01 -0.09 -0.04 0.93 1.04 2jyaA14 ILE 5 HD13 -0.16 -0.00 -0.18 -0.04 0.88 0.50 2jyaA14 TYR 6 H 0.10 0.56 0.35 -0.55 8.29 8.75 2jyaA14 TYR 6 HA 0.18 0.37 0.70 -0.75 4.56 5.06 2jyaA14 TYR 6 HB2 -0.01 -0.08 0.00 -0.04 3.06 2.93 2jyaA14 TYR 6 HB3 0.09 0.07 -0.15 -0.04 2.98 2.95 2jyaA14 TYR 6 HD2 0.04 -0.07 -0.28 -0.04 7.15 6.81 2jyaA14 TYR 6 HE2 0.04 0.00 -0.04 -0.04 6.85 6.81 2jyaA14 ARG 7 H -0.16 0.19 0.02 -0.55 8.46 7.95 2jyaA14 ARG 7 HA -0.39 0.26 0.81 -0.75 4.34 4.26 2jyaA14 ARG 7 HB2 -2.20 -0.04 -0.15 -0.04 1.90 -0.54 2jyaA14 ARG 7 HB3 -0.92 -0.12 0.15 -0.04 1.80 0.88 2jyaA14 ARG 7 HG2 -0.39 0.06 -0.18 -0.04 1.67 1.12 2jyaA14 ARG 7 HG3 -0.54 0.17 -0.45 -0.04 1.67 0.81 2jyaA14 ARG 7 HD2 -1.14 -0.06 -0.13 -0.04 3.22 1.85 2jyaA14 ARG 7 HD3 -0.50 -0.06 -0.06 -0.04 3.22 2.55 2jyaA14 PRO 8 HA 0.04 0.01 0.37 -0.51 4.44 4.36 2jyaA14 PRO 8 HB2 0.07 0.05 0.07 -0.04 2.28 2.44 2jyaA14 PRO 8 HB3 0.26 0.01 0.08 -0.04 2.02 2.33 2jyaA14 PRO 8 HG2 0.00 0.06 -0.21 -0.04 2.03 1.84 2jyaA14 PRO 8 HG3 0.12 0.02 0.06 -0.04 2.03 2.18 2jyaA14 PRO 8 HD2 -0.14 0.28 0.19 -0.04 3.68 3.97 2jyaA14 PRO 8 HD3 -0.21 0.07 0.04 -0.04 3.65 3.50 2jyaA14 ALA 9 H -0.00 0.10 0.16 -0.55 8.40 8.12 2jyaA14 ALA 9 HA -0.04 0.11 0.54 -0.75 4.34 4.21 2jyaA14 ALA 9 HB3 -0.02 0.00 0.09 -0.04 1.41 1.45 2jyaA14 LYS 10 H 0.00 0.03 -0.03 -0.55 8.42 7.87 2jyaA14 LYS 10 HA -0.01 0.24 0.78 -0.75 4.32 4.58 2jyaA14 LYS 10 HB2 -0.00 0.02 -0.06 -0.04 1.87 1.79 2jyaA14 LYS 10 HB3 -0.00 0.06 0.01 -0.04 1.79 1.81 2jyaA14 LYS 10 HG2 0.01 -0.03 0.09 -0.04 1.46 1.49 2jyaA14 LYS 10 HG3 0.00 0.04 -0.01 -0.04 1.46 1.44 2jyaA14 LYS 10 HD2 -0.00 -0.18 0.05 -0.04 1.69 1.51 2jyaA14 LYS 10 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 2jyaA14 LYS 10 HE2 -0.01 0.07 -0.20 -0.04 2.99 2.81 2jyaA14 LYS 10 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.88 2jyaA14 THR 11 H -0.01 0.33 0.02 -0.55 8.28 8.06 2jyaA14 THR 11 HA -0.01 0.09 0.78 -0.75 4.39 4.49 2jyaA14 THR 11 HB -0.03 0.06 0.07 -0.04 4.32 4.38 2jyaA14 THR 11 HG23 -0.04 -0.03 -0.10 -0.04 1.22 1.01 2jyaA14 ALA 12 H -0.01 0.13 0.05 -0.55 8.40 8.02 2jyaA14 ALA 12 HA -0.01 0.12 0.55 -0.75 4.34 4.24 2jyaA14 ALA 12 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.37 2jyaA14 MET 13 H -0.02 0.20 0.08 -0.55 8.47 8.19 2jyaA14 MET 13 HA -0.03 0.09 0.58 -0.75 4.52 4.40 2jyaA14 MET 13 HB2 -0.02 -0.47 0.05 -0.04 2.15 1.67 2jyaA14 MET 13 HB3 -0.02 0.21 0.01 -0.04 2.03 2.19 2jyaA14 MET 13 HG2 -0.02 -0.03 -0.02 -0.04 2.63 2.52 2jyaA14 MET 13 HG3 -0.02 0.09 0.03 -0.04 2.56 2.61 2jyaA14 MET 13 HE3 -0.01 0.02 0.02 -0.04 2.10 2.09 2jyaA14 GLN 14 H -0.05 0.16 0.08 -0.55 8.47 8.11 2jyaA14 GLN 14 HA -0.04 0.20 0.64 -0.75 4.36 4.41 2jyaA14 GLN 14 HB2 -0.07 0.05 0.03 -0.04 2.15 2.11 2jyaA14 GLN 14 HB3 -0.10 -0.04 0.10 -0.04 2.02 1.95 2jyaA14 GLN 14 HG2 -0.09 -0.03 0.09 -0.04 2.40 2.33 2jyaA14 GLN 14 HG3 -0.07 0.02 -0.05 -0.04 2.39 2.25 2jyaA14 GLN 14 HE21 -0.04 0.17 0.17 -0.04 6.97 7.22 2jyaA14 GLN 14 HE22 -0.03 -0.05 0.09 -0.04 7.69 7.66 2jyaA14 SER 15 H -0.05 -0.10 -0.08 -0.55 8.46 7.69 2jyaA14 SER 15 HA -0.03 0.19 0.46 -0.75 4.49 4.35 2jyaA14 SER 15 HB2 -0.05 0.11 -0.15 -0.04 3.95 3.82 2jyaA14 SER 15 HB3 -0.06 -0.03 0.06 -0.04 3.93 3.87 2jyaA14 GLY 16 H -0.03 0.20 -0.13 -0.55 8.43 7.92 2jyaA14 GLY 16 HA2 -0.02 0.06 0.26 -0.51 4.01 3.80 2jyaA14 GLY 16 HA3 -0.02 0.17 0.46 -0.51 4.01 4.11 2jyaA14 THR 17 H -0.03 -0.12 -0.14 -0.55 8.28 7.44 2jyaA14 THR 17 HA -0.02 0.24 0.33 -0.75 4.39 4.18 2jyaA14 THR 17 HB -0.05 0.06 0.05 -0.04 4.32 4.35 2jyaA14 THR 17 HG23 -0.06 0.07 -0.17 -0.04 1.22 1.01 2jyaA14 ALA 18 H -0.02 0.16 -0.55 -0.55 8.40 7.45 2jyaA14 ALA 18 HA -0.01 0.08 0.57 -0.75 4.34 4.22 2jyaA14 ALA 18 HB3 -0.02 0.06 -0.32 -0.04 1.41 1.08 2jyaA14 LYS 19 H -0.00 0.12 -0.12 -0.55 8.42 7.85 2jyaA14 LYS 19 HA -0.01 0.17 0.71 -0.75 4.32 4.44 2jyaA14 LYS 19 HB2 -0.00 0.04 0.02 -0.04 1.87 1.89 2jyaA14 LYS 19 HB3 -0.00 0.03 0.03 -0.04 1.79 1.81 2jyaA14 LYS 19 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 2jyaA14 LYS 19 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 2jyaA14 LYS 19 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2jyaA14 LYS 19 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2jyaA14 LYS 19 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2jyaA14 LYS 19 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2jyaA14 THR 20 H -0.01 -0.05 -0.12 -0.55 8.28 7.56 2jyaA14 THR 20 HA -0.01 0.22 0.65 -0.75 4.39 4.49 2jyaA14 THR 20 HB -0.01 0.06 0.07 -0.04 4.32 4.40 2jyaA14 THR 20 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 2jyaA14 ASN 21 H -0.02 0.18 0.13 -0.55 8.53 8.29 2jyaA14 ASN 21 HA -0.05 0.11 0.71 -0.75 4.76 4.77 2jyaA14 ASN 21 HB2 -0.08 -0.09 0.03 -0.04 2.88 2.70 2jyaA14 ASN 21 HB3 -0.13 0.08 -0.05 -0.04 2.79 2.64 2jyaA14 ASN 21 HD21 -0.04 -0.10 0.06 -0.04 7.03 6.90 2jyaA14 ASN 21 HD22 -0.03 0.30 -0.21 -0.04 7.74 7.76 2jyaA14 VAL 22 H -0.05 0.18 0.12 -0.55 8.24 7.94 2jyaA14 VAL 22 HA 0.06 0.20 0.63 -0.75 4.13 4.27 2jyaA14 VAL 22 HB 0.13 0.21 0.01 -0.04 2.12 2.43 2jyaA14 VAL 22 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.87 2jyaA14 VAL 22 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.75 2jyaA14 TRP 23 H 0.37 0.57 0.21 -0.55 7.97 8.56 2jyaA14 TRP 23 HA -0.06 0.21 0.78 -0.75 4.62 4.79 2jyaA14 TRP 23 HB2 0.05 0.02 -0.17 -0.04 3.23 3.09 2jyaA14 TRP 23 HB3 0.00 0.03 -0.09 -0.04 3.23 3.12 2jyaA14 TRP 23 HD1 0.02 0.24 -0.17 -0.04 7.22 7.27 2jyaA14 TRP 23 HE1 0.02 0.07 0.05 -0.04 10.20 10.30 2jyaA14 TRP 23 HE3 0.03 0.08 -0.27 -0.04 7.59 7.39 2jyaA14 TRP 23 HZ2 0.03 0.03 0.01 -0.04 7.44 7.47 2jyaA14 TRP 23 HZ3 0.07 0.18 -0.14 -0.04 7.13 7.20 2jyaA14 TRP 23 HH2 0.04 0.03 0.00 -0.04 7.19 7.22 2jyaA14 VAL 24 H -0.25 0.55 0.43 -0.55 8.24 8.42 2jyaA14 VAL 24 HA -0.02 0.27 1.03 -0.75 4.13 4.65 2jyaA14 VAL 24 HB -1.05 -0.05 0.12 -0.04 2.12 1.10 2jyaA14 VAL 24 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2jyaA14 VAL 24 HG23 -0.15 0.02 -0.02 -0.04 0.95 0.77 2jyaA14 LEU 25 H 0.12 0.63 0.31 -0.55 8.37 8.88 2jyaA14 LEU 25 HA 0.19 0.36 1.00 -0.75 4.35 5.15 2jyaA14 LEU 25 HB2 0.30 -0.05 -0.03 -0.04 1.64 1.82 2jyaA14 LEU 25 HB3 0.43 -0.07 0.19 -0.04 1.64 2.14 2jyaA14 LEU 25 HG 0.35 -0.01 -0.23 -0.04 1.64 1.71 2jyaA14 LEU 25 HD13 0.08 0.01 -0.20 -0.04 0.93 0.78 2jyaA14 LEU 25 HD23 0.30 -0.01 -0.01 -0.04 0.89 1.12 2jyaA14 GLU 26 H 0.27 0.63 0.31 -0.55 8.60 9.25 2jyaA14 GLU 26 HA 0.11 0.30 1.09 -0.75 4.29 5.04 2jyaA14 GLU 26 HB2 0.23 -0.06 -0.10 -0.04 2.09 2.11 2jyaA14 GLU 26 HB3 0.28 -0.01 0.09 -0.04 1.99 2.30 2jyaA14 GLU 26 HG2 0.05 0.01 -0.22 -0.04 2.34 2.14 2jyaA14 GLU 26 HG3 0.02 0.04 -0.28 -0.04 2.34 2.08 2jyaA14 PHE 27 H -0.21 0.58 0.34 -0.55 8.34 8.50 2jyaA14 PHE 27 HA 0.08 0.38 0.99 -0.75 4.62 5.32 2jyaA14 PHE 27 HB2 0.05 -0.07 -0.30 -0.04 3.15 2.80 2jyaA14 PHE 27 HB3 0.08 -0.05 -0.36 -0.04 3.06 2.69 2jyaA14 PHE 27 HD2 0.08 0.04 -0.41 -0.04 7.28 6.94 2jyaA14 PHE 27 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.32 2jyaA14 PHE 27 HZ 0.09 0.01 -0.09 -0.04 7.32 7.29 2jyaA14 ASP 28 H 0.18 0.36 0.22 -0.55 8.40 8.62 2jyaA14 ASP 28 HA 0.04 0.31 0.80 -0.75 4.63 5.02 2jyaA14 ASP 28 HB2 0.08 0.07 0.19 -0.04 2.71 3.00 2jyaA14 ASP 28 HB3 0.11 -0.16 0.27 -0.04 2.70 2.88 2jyaA14 ALA 29 H -0.06 0.44 0.26 -0.55 8.40 8.50 2jyaA14 ALA 29 HA 0.31 0.05 0.51 -0.75 4.34 4.46 2jyaA14 ALA 29 HB3 -0.12 -0.01 0.00 -0.04 1.41 1.24 2jyaA14 GLU 30 H 0.15 0.22 0.18 -0.55 8.60 8.60 2jyaA14 GLU 30 HA 0.06 0.02 0.48 -0.75 4.29 4.10 2jyaA14 GLU 30 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 2jyaA14 GLU 30 HB3 0.06 0.03 0.10 -0.04 1.99 2.14 2jyaA14 GLU 30 HG2 0.09 -0.02 0.18 -0.04 2.34 2.56 2jyaA14 GLU 30 HG3 0.06 0.01 0.17 -0.04 2.34 2.54 2jyaA14 VAL 31 H 0.05 0.22 0.25 -0.55 8.24 8.21 2jyaA14 VAL 31 HA 0.05 0.17 0.84 -0.75 4.13 4.42 2jyaA14 VAL 31 HB 0.03 -0.02 -0.08 -0.04 2.12 2.01 2jyaA14 VAL 31 HG13 0.04 0.03 0.06 -0.04 0.97 1.06 2jyaA14 VAL 31 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 2jyaA14 PRO 32 HA 0.04 0.21 0.65 -0.51 4.44 4.83 2jyaA14 PRO 32 HB2 0.03 -0.13 0.22 -0.04 2.28 2.35 2jyaA14 PRO 32 HB3 0.03 0.08 0.09 -0.04 2.02 2.17 2jyaA14 PRO 32 HG2 0.03 -0.10 0.02 -0.04 2.03 1.93 2jyaA14 PRO 32 HG3 0.03 0.10 0.03 -0.04 2.03 2.15 2jyaA14 PRO 32 HD2 0.04 0.09 0.13 -0.04 3.68 3.90 2jyaA14 PRO 32 HD3 0.04 0.23 -0.22 -0.04 3.65 3.66 2jyaA14 ARG 33 H 0.03 0.16 0.11 -0.55 8.46 8.20 2jyaA14 ARG 33 HA 0.03 0.13 0.46 -0.75 4.34 4.22 2jyaA14 ARG 33 HB2 0.02 0.05 0.13 -0.04 1.90 2.07 2jyaA14 ARG 33 HB3 0.02 0.00 0.13 -0.04 1.80 1.91 2jyaA14 ARG 33 HG2 0.02 0.05 -0.29 -0.04 1.67 1.41 2jyaA14 ARG 33 HG3 0.02 0.02 -0.02 -0.04 1.67 1.65 2jyaA14 ARG 33 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 2jyaA14 ARG 33 HD3 0.02 -0.18 0.06 -0.04 3.22 3.09 2jyaA14 LYS 34 H 0.03 -0.03 -0.77 -0.55 8.42 7.11 2jyaA14 LYS 34 HA 0.03 0.06 0.32 -0.75 4.32 3.97 2jyaA14 LYS 34 HB2 0.03 0.02 -0.04 -0.04 1.87 1.84 2jyaA14 LYS 34 HB3 0.03 -0.00 0.05 -0.04 1.79 1.83 2jyaA14 LYS 34 HG2 0.03 -0.07 -0.01 -0.04 1.46 1.37 2jyaA14 LYS 34 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 2jyaA14 LYS 34 HD2 0.02 0.00 -0.07 -0.04 1.69 1.61 2jyaA14 LYS 34 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2jyaA14 LYS 34 HE2 0.02 0.01 0.06 -0.04 2.99 3.04 2jyaA14 LYS 34 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 2jyaA14 ILE 35 H 0.05 0.24 -0.59 -0.55 8.25 7.40 2jyaA14 ILE 35 HA 0.04 -0.03 0.62 -0.75 4.18 4.06 2jyaA14 ILE 35 HB 0.15 0.00 0.00 -0.04 1.89 2.01 2jyaA14 ILE 35 HG12 0.13 0.04 -0.03 -0.04 1.49 1.59 2jyaA14 ILE 35 HG13 0.08 0.06 0.04 -0.04 1.21 1.35 2jyaA14 ILE 35 HG23 0.17 0.01 0.03 -0.04 0.93 1.10 2jyaA14 ILE 35 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.88 2jyaA14 ASP 36 H 0.02 0.10 0.22 -0.55 8.40 8.20 2jyaA14 ASP 36 HA 0.02 0.12 0.26 -0.75 4.63 4.29 2jyaA14 ASP 36 HB2 0.01 -0.07 0.16 -0.04 2.71 2.77 2jyaA14 ASP 36 HB3 0.02 -0.10 0.09 -0.04 2.70 2.67 2jyaA14 PRO 37 HA 0.03 0.07 0.36 -0.51 4.44 4.38 2jyaA14 PRO 37 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 2jyaA14 PRO 37 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2jyaA14 PRO 37 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 2jyaA14 PRO 37 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2jyaA14 PRO 37 HD2 0.02 0.05 0.21 -0.04 3.68 3.91 2jyaA14 PRO 37 HD3 0.02 0.25 0.14 -0.04 3.65 4.02 2jyaA14 ILE 38 H 0.02 0.03 -0.51 -0.55 8.25 7.24 2jyaA14 ILE 38 HA 0.01 0.07 0.46 -0.75 4.18 3.97 2jyaA14 ILE 38 HB 0.01 -0.01 -0.01 -0.04 1.89 1.83 2jyaA14 ILE 38 HG12 0.01 -0.06 0.01 -0.04 1.49 1.42 2jyaA14 ILE 38 HG13 0.01 0.02 0.01 -0.04 1.21 1.21 2jyaA14 ILE 38 HG23 0.01 0.01 -0.05 -0.04 0.93 0.85 2jyaA14 ILE 38 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 2jyaA14 MET 39 H 0.02 0.34 -0.29 -0.55 8.47 7.99 2jyaA14 MET 39 HA 0.02 0.12 0.76 -0.75 4.52 4.66 2jyaA14 MET 39 HB2 0.01 0.00 0.13 -0.04 2.15 2.24 2jyaA14 MET 39 HB3 0.00 0.01 -0.03 -0.04 2.03 1.98 2jyaA14 MET 39 HG2 -0.00 0.06 -0.07 -0.04 2.63 2.57 2jyaA14 MET 39 HG3 -0.00 -0.08 -0.16 -0.04 2.56 2.27 2jyaA14 MET 39 HE3 -0.05 0.01 -0.03 -0.04 2.10 1.98 2jyaA14 GLY 40 H 0.04 0.20 -0.09 -0.55 8.43 8.03 2jyaA14 GLY 40 HA2 0.05 0.02 0.40 -0.51 4.01 3.97 2jyaA14 GLY 40 HA3 0.04 0.03 0.33 -0.51 4.01 3.90 2jyaA14 TYR 41 H 0.13 0.28 0.27 -0.55 8.29 8.41 2jyaA14 TYR 41 HA 0.00 0.14 0.74 -0.75 4.56 4.68 2jyaA14 TYR 41 HB2 0.00 0.04 -0.16 -0.04 3.06 2.90 2jyaA14 TYR 41 HB3 0.00 0.05 0.06 -0.04 2.98 3.06 2jyaA14 TYR 41 HD2 0.00 0.01 0.06 -0.04 7.15 7.19 2jyaA14 TYR 41 HE2 0.00 -0.03 0.05 -0.04 6.85 6.84 2jyaA14 THR 42 H 0.02 0.10 0.01 -0.55 8.28 7.86 2jyaA14 THR 42 HA -0.04 0.14 0.20 -0.75 4.39 3.93 2jyaA14 THR 42 HB -0.01 0.03 0.07 -0.04 4.32 4.36 2jyaA14 THR 42 HG23 0.02 0.01 0.03 -0.04 1.22 1.23 2jyaA14 SER 43 H -0.10 0.04 -0.57 -0.55 8.46 7.28 2jyaA14 SER 43 HA -0.07 0.09 0.49 -0.75 4.49 4.25 2jyaA14 SER 43 HB2 -0.10 0.04 -0.07 -0.04 3.95 3.78 2jyaA14 SER 43 HB3 -0.06 0.01 0.04 -0.04 3.93 3.88 2jyaA14 SER 44 H -0.36 0.45 -0.31 -0.55 8.46 7.69 2jyaA14 SER 44 HA -0.15 0.09 0.59 -0.75 4.49 4.27 2jyaA14 SER 44 HB2 -0.63 0.01 0.09 -0.04 3.95 3.37 2jyaA14 SER 44 HB3 -0.19 -0.02 -0.02 -0.04 3.93 3.66 2jyaA14 SER 45 H -0.09 0.18 -0.07 -0.55 8.46 7.94 2jyaA14 SER 45 HA -0.02 0.18 0.83 -0.75 4.49 4.72 2jyaA14 SER 45 HB2 -0.03 0.02 0.04 -0.04 3.95 3.94 2jyaA14 SER 45 HB3 -0.02 -0.03 0.16 -0.04 3.93 4.00 2jyaA14 ASP 46 H 0.05 0.27 -0.07 -0.55 8.40 8.10 2jyaA14 ASP 46 HA 0.02 0.05 0.62 -0.75 4.63 4.56 2jyaA14 ASP 46 HB2 0.12 0.04 0.04 -0.04 2.71 2.87 2jyaA14 ASP 46 HB3 0.06 0.06 -0.01 -0.04 2.70 2.77 2jyaA14 MET 47 H 0.02 0.10 0.11 -0.55 8.47 8.16 2jyaA14 MET 47 HA 0.03 0.05 0.56 -0.75 4.52 4.40 2jyaA14 MET 47 HB2 0.02 -0.01 0.21 -0.04 2.15 2.32 2jyaA14 MET 47 HB3 0.02 -0.01 0.08 -0.04 2.03 2.08 2jyaA14 MET 47 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2jyaA14 MET 47 HG3 0.02 0.01 0.02 -0.04 2.56 2.56 2jyaA14 MET 47 HE3 0.00 -0.01 0.01 -0.04 2.10 2.07 2jyaA14 LYS 48 H 0.04 0.37 0.30 -0.55 8.42 8.57 2jyaA14 LYS 48 HA 0.04 -0.04 0.43 -0.75 4.32 3.99 2jyaA14 LYS 48 HB2 0.03 0.14 -0.16 -0.04 1.87 1.85 2jyaA14 LYS 48 HB3 0.04 -0.01 0.04 -0.04 1.79 1.81 2jyaA14 LYS 48 HG2 0.05 -0.00 -0.13 -0.04 1.46 1.33 2jyaA14 LYS 48 HG3 0.04 -0.12 0.04 -0.04 1.46 1.38 2jyaA14 LYS 48 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.60 2jyaA14 LYS 48 HD3 0.03 -0.06 -0.13 -0.04 1.68 1.48 2jyaA14 LYS 48 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.86 2jyaA14 LYS 48 HE3 0.03 0.17 -0.38 -0.04 2.99 2.77 2jyaA14 GLN 49 H 0.02 0.37 0.24 -0.55 8.47 8.55 2jyaA14 GLN 49 HA 0.00 0.15 0.41 -0.75 4.36 4.17 2jyaA14 GLN 49 HB2 -0.03 -0.08 0.15 -0.04 2.15 2.15 2jyaA14 GLN 49 HB3 0.00 0.13 -0.03 -0.04 2.02 2.08 2jyaA14 GLN 49 HG2 -0.00 0.08 -0.04 -0.04 2.40 2.40 2jyaA14 GLN 49 HG3 -0.06 -0.11 -0.16 -0.04 2.39 2.03 2jyaA14 GLN 49 HE21 -0.05 -0.07 -0.08 -0.04 6.97 6.73 2jyaA14 GLN 49 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.56 2jyaA14 GLN 50 H -0.04 0.24 0.12 -0.55 8.47 8.24 2jyaA14 GLN 50 HA -0.15 0.23 0.90 -0.75 4.36 4.59 2jyaA14 GLN 50 HB2 -0.04 0.03 -0.03 -0.04 2.15 2.08 2jyaA14 GLN 50 HB3 -0.02 0.02 -0.11 -0.04 2.02 1.87 2jyaA14 GLN 50 HG2 -0.02 -0.01 0.05 -0.04 2.40 2.37 2jyaA14 GLN 50 HG3 -0.00 0.01 -0.04 -0.04 2.39 2.31 2jyaA14 GLN 50 HE21 -0.01 -0.00 0.05 -0.04 6.97 6.97 2jyaA14 GLN 50 HE22 -0.01 0.02 0.04 -0.04 7.69 7.70 2jyaA14 VAL 51 H -0.43 0.20 0.23 -0.55 8.24 7.69 2jyaA14 VAL 51 HA -0.12 0.20 0.86 -0.75 4.13 4.31 2jyaA14 VAL 51 HB -0.12 0.01 0.14 -0.04 2.12 2.10 2jyaA14 VAL 51 HG13 -0.10 0.00 -0.04 -0.04 0.97 0.80 2jyaA14 VAL 51 HG23 -0.46 -0.00 -0.06 -0.04 0.95 0.39 2jyaA14 LYS 52 H -0.07 0.22 0.20 -0.55 8.42 8.22 2jyaA14 LYS 52 HA 0.04 0.37 1.08 -0.75 4.32 5.07 2jyaA14 LYS 52 HB2 0.03 0.02 -0.09 -0.04 1.87 1.80 2jyaA14 LYS 52 HB3 0.05 0.00 -0.20 -0.04 1.79 1.60 2jyaA14 LYS 52 HG2 0.04 0.02 -0.12 -0.04 1.46 1.36 2jyaA14 LYS 52 HG3 -0.01 -0.05 -0.08 -0.04 1.46 1.27 2jyaA14 LYS 52 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 2jyaA14 LYS 52 HD3 -0.01 0.01 -0.19 -0.04 1.68 1.45 2jyaA14 LYS 52 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 2jyaA14 LYS 52 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2jyaA14 LEU 53 H 0.11 0.55 0.36 -0.55 8.37 8.85 2jyaA14 LEU 53 HA -0.08 0.14 0.84 -0.75 4.35 4.49 2jyaA14 LEU 53 HB2 0.24 -0.00 0.09 -0.04 1.64 1.93 2jyaA14 LEU 53 HB3 -0.40 0.01 0.07 -0.04 1.64 1.28 2jyaA14 LEU 53 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 2jyaA14 LEU 53 HD13 0.40 -0.03 -0.21 -0.04 0.93 1.04 2jyaA14 LEU 53 HD23 0.12 0.00 -0.03 -0.04 0.89 0.94 2jyaA14 THR 54 H -0.31 0.18 0.18 -0.55 8.28 7.78 2jyaA14 THR 54 HA -0.05 0.32 0.95 -0.75 4.39 4.85 2jyaA14 THR 54 HB -0.07 0.08 -0.05 -0.04 4.32 4.24 2jyaA14 THR 54 HG23 -0.06 0.05 -0.15 -0.04 1.22 1.02 2jyaA14 PHE 55 H 0.16 0.78 0.29 -0.55 8.34 9.02 2jyaA14 PHE 55 HA 0.01 0.14 0.81 -0.75 4.62 4.82 2jyaA14 PHE 55 HB2 0.03 0.11 0.02 -0.04 3.15 3.27 2jyaA14 PHE 55 HB3 -0.01 -0.15 0.05 -0.04 3.06 2.91 2jyaA14 PHE 55 HD2 -0.00 0.00 -0.12 -0.04 7.28 7.12 2jyaA14 PHE 55 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.25 2jyaA14 PHE 55 HZ -0.22 0.03 -0.05 -0.04 7.32 7.04 2jyaA14 GLU 56 H 0.16 0.17 0.18 -0.55 8.60 8.57 2jyaA14 GLU 56 HA 0.15 0.10 0.38 -0.75 4.29 4.17 2jyaA14 GLU 56 HB2 0.08 -0.03 0.11 -0.04 2.09 2.21 2jyaA14 GLU 56 HB3 0.09 0.05 0.12 -0.04 1.99 2.20 2jyaA14 GLU 56 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 2jyaA14 GLU 56 HG3 0.05 0.03 0.05 -0.04 2.34 2.43 2jyaA14 THR 57 H 0.11 0.05 -0.17 -0.55 8.28 7.72 2jyaA14 THR 57 HA -0.14 0.26 0.83 -0.75 4.39 4.59 2jyaA14 THR 57 HB -0.23 -0.08 0.10 -0.04 4.32 4.07 2jyaA14 THR 57 HG23 0.01 0.05 -0.12 -0.04 1.22 1.11 2jyaA14 GLN 58 H -1.40 0.26 0.13 -0.55 8.47 6.91 2jyaA14 GLN 58 HA -0.65 0.14 0.46 -0.75 4.36 3.56 2jyaA14 GLN 58 HB2 -2.47 0.09 0.06 -0.04 2.15 -0.20 2jyaA14 GLN 58 HB3 -0.89 -0.01 0.09 -0.04 2.02 1.17 2jyaA14 GLN 58 HG2 -0.34 -0.05 -0.28 -0.04 2.40 1.69 2jyaA14 GLN 58 HG3 -0.34 0.03 -0.04 -0.04 2.39 2.00 2jyaA14 GLN 58 HE21 -0.06 -0.03 -0.09 -0.04 6.97 6.74 2jyaA14 GLN 58 HE22 -0.03 0.06 -0.05 -0.04 7.69 7.62 2jyaA14 GLU 59 H -0.39 0.12 -0.11 -0.55 8.60 7.67 2jyaA14 GLU 59 HA -0.21 0.11 0.30 -0.75 4.29 3.73 2jyaA14 GLU 59 HB2 -0.16 -0.03 0.02 -0.04 2.09 1.88 2jyaA14 GLU 59 HB3 -0.13 0.09 -0.01 -0.04 1.99 1.90 2jyaA14 GLU 59 HG2 -0.15 0.06 0.03 -0.04 2.34 2.24 2jyaA14 GLU 59 HG3 -0.21 -0.09 0.07 -0.04 2.34 2.07 2jyaA14 GLN 60 H -0.22 0.08 -0.40 -0.55 8.47 7.38 2jyaA14 GLN 60 HA -0.23 0.11 0.35 -0.75 4.36 3.84 2jyaA14 GLN 60 HB2 -0.08 0.04 0.05 -0.04 2.15 2.12 2jyaA14 GLN 60 HB3 -0.09 0.07 0.03 -0.04 2.02 2.00 2jyaA14 GLN 60 HG2 -0.04 0.09 0.01 -0.04 2.40 2.41 2jyaA14 GLN 60 HG3 -0.07 -0.09 0.01 -0.04 2.39 2.20 2jyaA14 GLN 60 HE21 0.08 0.03 0.06 -0.04 6.97 7.09 2jyaA14 GLN 60 HE22 0.07 0.07 0.03 -0.04 7.69 7.82 2jyaA14 ALA 61 H -0.43 0.23 -0.34 -0.55 8.40 7.32 2jyaA14 ALA 61 HA -1.09 0.08 0.43 -0.75 4.34 3.01 2jyaA14 ALA 61 HB3 -0.10 0.04 0.00 -0.04 1.41 1.31 2jyaA14 GLU 62 H -0.34 0.55 -0.03 -0.55 8.60 8.22 2jyaA14 GLU 62 HA -0.74 0.09 0.39 -0.75 4.29 3.27 2jyaA14 GLU 62 HB2 -0.50 0.03 -0.02 -0.04 2.09 1.55 2jyaA14 GLU 62 HB3 -0.33 -0.00 -0.01 -0.04 1.99 1.62 2jyaA14 GLU 62 HG2 -0.24 0.03 0.07 -0.04 2.34 2.16 2jyaA14 GLU 62 HG3 -0.18 0.05 -0.11 -0.04 2.34 2.07 2jyaA14 ALA 63 H -0.25 0.55 -0.06 -0.55 8.40 8.09 2jyaA14 ALA 63 HA -0.12 0.04 0.41 -0.75 4.34 3.91 2jyaA14 ALA 63 HB3 -0.12 0.01 0.06 -0.04 1.41 1.32 2jyaA14 TYR 64 H -0.17 0.22 -0.54 -0.55 8.29 7.24 2jyaA14 TYR 64 HA -0.13 0.07 0.51 -0.75 4.56 4.26 2jyaA14 TYR 64 HB2 -0.23 0.06 0.10 -0.04 3.06 2.95 2jyaA14 TYR 64 HB3 -0.29 0.15 0.13 -0.04 2.98 2.93 2jyaA14 TYR 64 HD2 -0.00 0.00 -0.01 -0.04 7.15 7.10 2jyaA14 TYR 64 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 2jyaA14 ALA 65 H -0.27 0.41 -0.09 -0.55 8.40 7.91 2jyaA14 ALA 65 HA -0.42 -0.02 0.30 -0.75 4.34 3.44 2jyaA14 ALA 65 HB3 -0.35 0.06 0.04 -0.04 1.41 1.11 2jyaA14 GLN 66 H -0.21 0.57 -0.20 -0.55 8.47 8.07 2jyaA14 GLN 66 HA 0.01 0.07 0.32 -0.75 4.36 3.99 2jyaA14 GLN 66 HB2 -0.07 0.02 0.09 -0.04 2.15 2.15 2jyaA14 GLN 66 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 2jyaA14 GLN 66 HG2 0.18 -0.01 -0.01 -0.04 2.40 2.51 2jyaA14 GLN 66 HG3 -0.04 0.14 0.02 -0.04 2.39 2.47 2jyaA14 GLN 66 HE21 -0.13 0.03 -0.65 -0.04 6.97 6.17 2jyaA14 GLN 66 HE22 -0.02 -0.06 -0.14 -0.04 7.69 7.42 2jyaA14 ARG 67 H -0.09 0.37 -0.28 -0.55 8.46 7.90 2jyaA14 ARG 67 HA -0.04 -0.01 0.41 -0.75 4.34 3.95 2jyaA14 ARG 67 HB2 -0.02 0.13 0.21 -0.04 1.90 2.18 2jyaA14 ARG 67 HB3 -0.03 0.18 0.16 -0.04 1.80 2.07 2jyaA14 ARG 67 HG2 -0.00 -0.00 -0.06 -0.04 1.67 1.56 2jyaA14 ARG 67 HG3 -0.00 -0.05 0.06 -0.04 1.67 1.64 2jyaA14 ARG 67 HD2 0.10 -0.01 -0.02 -0.04 3.22 3.26 2jyaA14 ARG 67 HD3 0.04 -0.05 -0.00 -0.04 3.22 3.16 2jyaA14 LYS 68 H -0.18 0.30 -0.41 -0.55 8.42 7.58 2jyaA14 LYS 68 HA -0.10 0.10 0.58 -0.75 4.32 4.14 2jyaA14 LYS 68 HB2 -0.30 -0.04 0.05 -0.04 1.87 1.54 2jyaA14 LYS 68 HB3 -0.20 -0.04 0.08 -0.04 1.79 1.58 2jyaA14 LYS 68 HG2 -0.58 0.39 -0.02 -0.04 1.46 1.20 2jyaA14 LYS 68 HG3 -0.66 -0.09 -0.06 -0.04 1.46 0.60 2jyaA14 LYS 68 HD2 -0.08 0.00 -0.29 -0.04 1.69 1.28 2jyaA14 LYS 68 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 2jyaA14 LYS 68 HE2 -0.07 0.04 0.01 -0.04 2.99 2.93 2jyaA14 LYS 68 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 2jyaA14 GLY 69 H -0.09 0.27 -0.28 -0.55 8.43 7.79 2jyaA14 GLY 69 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 2jyaA14 GLY 69 HA3 -0.04 0.07 0.64 -0.51 4.01 4.17 2jyaA14 ILE 70 H -0.13 0.15 -0.21 -0.55 8.25 7.51 2jyaA14 ILE 70 HA -0.06 0.06 0.38 -0.75 4.18 3.81 2jyaA14 ILE 70 HB -0.19 -0.13 0.09 -0.04 1.89 1.62 2jyaA14 ILE 70 HG12 -0.23 0.04 -0.05 -0.04 1.49 1.21 2jyaA14 ILE 70 HG13 -0.26 0.01 -0.04 -0.04 1.21 0.88 2jyaA14 ILE 70 HG23 -0.10 0.04 -0.28 -0.04 0.93 0.55 2jyaA14 ILE 70 HD13 -0.60 -0.03 -0.09 -0.04 0.88 0.12 2jyaA14 GLU 71 H 0.00 0.20 0.30 -0.55 8.60 8.55 2jyaA14 GLU 71 HA 0.02 0.05 0.61 -0.75 4.29 4.21 2jyaA14 GLU 71 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.07 2jyaA14 GLU 71 HB3 -0.00 0.04 0.18 -0.04 1.99 2.16 2jyaA14 GLU 71 HG2 0.01 0.13 0.22 -0.04 2.34 2.66 2jyaA14 GLU 71 HG3 0.04 -0.12 0.25 -0.04 2.34 2.46 2jyaA14 TYR 72 H -0.11 0.22 0.21 -0.55 8.29 8.05 2jyaA14 TYR 72 HA 0.03 0.18 0.89 -0.75 4.56 4.91 2jyaA14 TYR 72 HB2 0.03 0.03 -0.09 -0.04 3.06 2.98 2jyaA14 TYR 72 HB3 -0.02 0.04 -0.30 -0.04 2.98 2.66 2jyaA14 TYR 72 HD2 -0.02 0.16 -0.21 -0.04 7.15 7.04 2jyaA14 TYR 72 HE2 -0.04 -0.02 -0.07 -0.04 6.85 6.68 2jyaA14 ARG 73 H 0.15 0.64 0.30 -0.55 8.46 8.99 2jyaA14 ARG 73 HA -0.04 0.12 0.87 -0.75 4.34 4.53 2jyaA14 ARG 73 HB2 0.06 0.00 0.10 -0.04 1.90 2.03 2jyaA14 ARG 73 HB3 0.05 0.04 -0.05 -0.04 1.80 1.80 2jyaA14 ARG 73 HG2 -0.02 -0.01 -0.19 -0.04 1.67 1.42 2jyaA14 ARG 73 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.60 2jyaA14 ARG 73 HD2 -0.00 0.02 0.05 -0.04 3.22 3.24 2jyaA14 ARG 73 HD3 -0.06 0.05 0.15 -0.04 3.22 3.31 2jyaA14 VAL 74 H 0.07 0.17 0.09 -0.55 8.24 8.02 2jyaA14 VAL 74 HA 0.24 0.10 0.87 -0.75 4.13 4.58 2jyaA14 VAL 74 HB 0.11 -0.00 0.12 -0.04 2.12 2.31 2jyaA14 VAL 74 HG13 0.19 -0.01 -0.20 -0.04 0.97 0.91 2jyaA14 VAL 74 HG23 0.22 -0.00 -0.03 -0.04 0.95 1.09 2jyaA14 ILE 75 H 0.25 0.72 0.32 -0.55 8.25 9.00 2jyaA14 ILE 75 HA 0.11 0.09 0.83 -0.75 4.18 4.45 2jyaA14 ILE 75 HB 0.16 -0.03 0.09 -0.04 1.89 2.07 2jyaA14 ILE 75 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.42 2jyaA14 ILE 75 HG13 0.06 0.03 -0.08 -0.04 1.21 1.18 2jyaA14 ILE 75 HG23 0.04 0.06 -0.05 -0.04 0.93 0.94 2jyaA14 ILE 75 HD13 0.13 -0.03 -0.15 -0.04 0.88 0.79 2jyaA14 LEU 76 H 0.12 0.12 0.06 -0.55 8.37 8.12 2jyaA14 LEU 76 HA 0.26 0.04 0.49 -0.75 4.35 4.38 2jyaA14 LEU 76 HB2 0.08 0.01 0.08 -0.04 1.64 1.77 2jyaA14 LEU 76 HB3 0.10 0.03 0.09 -0.04 1.64 1.82 2jyaA14 LEU 76 HG 0.10 -0.00 0.05 -0.04 1.64 1.75 2jyaA14 LEU 76 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 2jyaA14 LEU 76 HD23 0.18 -0.01 -0.03 -0.04 0.89 0.98 2jyaA14 PRO 77 HA -0.11 0.03 0.44 -0.51 4.44 4.29 2jyaA14 PRO 77 HB2 -0.19 -0.08 0.10 -0.04 2.28 2.07 2jyaA14 PRO 77 HB3 -0.54 0.06 0.22 -0.04 2.02 1.72 2jyaA14 PRO 77 HG2 -0.05 -0.05 0.04 -0.04 2.03 1.93 2jyaA14 PRO 77 HG3 -0.23 0.08 0.07 -0.04 2.03 1.90 2jyaA14 PRO 77 HD2 0.14 0.09 0.21 -0.04 3.68 4.08 2jyaA14 PRO 77 HD3 0.03 0.14 0.20 -0.04 3.65 3.97 2jyaA14 LYS 78 H -0.06 0.29 0.19 -0.55 8.42 8.28 2jyaA14 LYS 78 HA -0.02 0.12 0.37 -0.75 4.32 4.04 2jyaA14 LYS 78 HB2 -0.02 0.04 0.09 -0.04 1.87 1.94 2jyaA14 LYS 78 HB3 -0.03 -0.03 0.15 -0.04 1.79 1.84 2jyaA14 LYS 78 HG2 -0.03 0.07 -0.23 -0.04 1.46 1.22 2jyaA14 LYS 78 HG3 -0.03 -0.03 -0.00 -0.04 1.46 1.36 2jyaA14 LYS 78 HD2 -0.06 -0.06 -0.08 -0.04 1.69 1.44 2jyaA14 LYS 78 HD3 -0.09 -0.25 0.12 -0.04 1.68 1.43 2jyaA14 LYS 78 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.80 2jyaA14 LYS 78 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 2jyaA14 GLU 79 H -0.06 0.04 -0.36 -0.55 8.60 7.67 2jyaA14 GLU 79 HA -0.02 0.11 0.33 -0.75 4.29 3.96 2jyaA14 GLU 79 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 2jyaA14 GLU 79 HB3 -0.04 0.00 0.02 -0.04 1.99 1.93 2jyaA14 GLU 79 HG2 -0.08 -0.14 -0.05 -0.04 2.34 2.03 2jyaA14 GLU 79 HG3 -0.02 0.04 -0.18 -0.04 2.34 2.14 2jyaA14 ALA 80 H -0.01 0.24 -0.51 -0.55 8.40 7.57 2jyaA14 ALA 80 HA 0.03 0.06 0.12 -0.75 4.34 3.80 2jyaA14 ALA 80 HB3 0.05 0.02 0.02 -0.04 1.41 1.46