============================================================================= 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 2.933 -5.119 -4.432 -99.200 -91.000 TRP 23 1.040 9.125 0.807 -1.014 -99.200 -91.000 TRP6 23 1.020 9.140 -1.227 0.180 -99.200 -91.000 PHE 27 1.000 -6.654 0.899 -0.803 -99.200 -91.000 TYR 41 0.840 -25.598 -2.869 -7.763 -99.200 -91.000 PHE 55 1.000 1.610 6.000 -1.030 -99.200 -91.000 TYR 64 0.840 -3.209 6.375 1.502 -99.200 -91.000 TYR 72 0.840 1.265 -1.256 7.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyaA11 MET 1 H 0.04 0.00 0.10 -0.55 8.47 8.06 2jyaA11 MET 1 HA 0.09 -0.05 0.20 -0.75 4.52 4.00 2jyaA11 MET 1 HB2 0.09 -0.08 -0.08 -0.04 2.15 2.04 2jyaA11 MET 1 HB3 0.22 0.16 0.03 -0.04 2.03 2.40 2jyaA11 MET 1 HG2 0.16 -0.11 -0.11 -0.04 2.63 2.53 2jyaA11 MET 1 HG3 0.10 0.06 -0.08 -0.04 2.56 2.60 2jyaA11 MET 1 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.09 2jyaA11 SER 2 H 0.16 0.27 0.23 -0.55 8.46 8.57 2jyaA11 SER 2 HA 0.10 0.41 0.91 -0.75 4.49 5.15 2jyaA11 SER 2 HB2 0.09 -0.09 0.02 -0.04 3.95 3.93 2jyaA11 SER 2 HB3 0.08 0.02 0.06 -0.04 3.93 4.05 2jyaA11 ALA 3 H 0.15 0.44 0.36 -0.55 8.40 8.80 2jyaA11 ALA 3 HA 0.23 0.08 0.85 -0.75 4.34 4.75 2jyaA11 ALA 3 HB3 0.21 0.02 -0.20 -0.04 1.41 1.40 2jyaA11 LYS 4 H 0.23 0.63 0.33 -0.55 8.42 9.05 2jyaA11 LYS 4 HA 0.22 0.22 0.83 -0.75 4.32 4.83 2jyaA11 LYS 4 HB2 0.23 0.04 0.05 -0.04 1.87 2.15 2jyaA11 LYS 4 HB3 0.15 -0.00 0.11 -0.04 1.79 2.00 2jyaA11 LYS 4 HG2 0.20 0.00 0.08 -0.04 1.46 1.70 2jyaA11 LYS 4 HG3 0.45 -0.06 0.12 -0.04 1.46 1.93 2jyaA11 LYS 4 HD2 -0.09 0.00 -0.04 -0.04 1.69 1.52 2jyaA11 LYS 4 HD3 0.04 0.01 -0.02 -0.04 1.68 1.66 2jyaA11 LYS 4 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 2jyaA11 LYS 4 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.86 2jyaA11 ILE 5 H 0.26 0.64 0.23 -0.55 8.25 8.83 2jyaA11 ILE 5 HA 0.13 0.28 1.07 -0.75 4.18 4.91 2jyaA11 ILE 5 HB 0.20 -0.07 0.06 -0.04 1.89 2.04 2jyaA11 ILE 5 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 2jyaA11 ILE 5 HG13 0.10 -0.04 -0.28 -0.04 1.21 0.95 2jyaA11 ILE 5 HG23 0.21 0.00 -0.13 -0.04 0.93 0.97 2jyaA11 ILE 5 HD13 -0.37 -0.00 -0.25 -0.04 0.88 0.22 2jyaA11 TYR 6 H -0.09 0.68 0.37 -0.55 8.29 8.70 2jyaA11 TYR 6 HA 0.17 0.34 0.67 -0.75 4.56 4.99 2jyaA11 TYR 6 HB2 -0.02 -0.04 0.00 -0.04 3.06 2.96 2jyaA11 TYR 6 HB3 0.08 0.05 -0.12 -0.04 2.98 2.94 2jyaA11 TYR 6 HD2 0.04 -0.05 -0.32 -0.04 7.15 6.77 2jyaA11 TYR 6 HE2 0.04 0.01 -0.03 -0.04 6.85 6.84 2jyaA11 ARG 7 H -0.16 0.29 -0.07 -0.55 8.46 7.97 2jyaA11 ARG 7 HA -0.37 0.20 0.69 -0.75 4.34 4.11 2jyaA11 ARG 7 HB2 -2.34 -0.02 -0.17 -0.04 1.90 -0.68 2jyaA11 ARG 7 HB3 -1.02 -0.13 0.14 -0.04 1.80 0.74 2jyaA11 ARG 7 HG2 -0.42 0.04 -0.19 -0.04 1.67 1.05 2jyaA11 ARG 7 HG3 -0.60 0.18 -0.48 -0.04 1.67 0.72 2jyaA11 ARG 7 HD2 -1.35 -0.07 -0.15 -0.04 3.22 1.61 2jyaA11 ARG 7 HD3 -0.55 -0.08 -0.05 -0.04 3.22 2.49 2jyaA11 PRO 8 HA 0.01 0.07 0.23 -0.51 4.44 4.25 2jyaA11 PRO 8 HB2 0.05 0.03 0.16 -0.04 2.28 2.48 2jyaA11 PRO 8 HB3 0.20 0.01 0.07 -0.04 2.02 2.25 2jyaA11 PRO 8 HG2 0.03 0.02 -0.28 -0.04 2.03 1.76 2jyaA11 PRO 8 HG3 0.19 0.02 -0.05 -0.04 2.03 2.15 2jyaA11 PRO 8 HD2 -0.09 0.19 0.08 -0.04 3.68 3.82 2jyaA11 PRO 8 HD3 -0.01 0.08 0.01 -0.04 3.65 3.69 2jyaA11 ALA 9 H -0.02 0.11 0.19 -0.55 8.40 8.13 2jyaA11 ALA 9 HA -0.03 0.26 0.77 -0.75 4.34 4.58 2jyaA11 ALA 9 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.44 2jyaA11 LYS 10 H 0.00 0.06 0.08 -0.55 8.42 8.01 2jyaA11 LYS 10 HA -0.00 0.38 0.38 -0.75 4.32 4.32 2jyaA11 LYS 10 HB2 -0.00 0.02 0.14 -0.04 1.87 1.98 2jyaA11 LYS 10 HB3 -0.01 0.12 0.05 -0.04 1.79 1.91 2jyaA11 LYS 10 HG2 0.00 -0.01 -0.20 -0.04 1.46 1.21 2jyaA11 LYS 10 HG3 -0.00 0.01 -0.06 -0.04 1.46 1.36 2jyaA11 LYS 10 HD2 -0.01 -0.17 -0.04 -0.04 1.69 1.42 2jyaA11 LYS 10 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 2jyaA11 LYS 10 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 2jyaA11 LYS 10 HE3 -0.01 0.15 -0.37 -0.04 2.99 2.72 2jyaA11 THR 11 H 0.01 0.38 0.14 -0.55 8.28 8.26 2jyaA11 THR 11 HA 0.04 0.08 0.42 -0.75 4.39 4.18 2jyaA11 THR 11 HB 0.08 0.12 -0.19 -0.04 4.32 4.29 2jyaA11 THR 11 HG23 -0.00 0.06 -0.21 -0.04 1.22 1.03 2jyaA11 ALA 12 H 0.02 0.12 0.05 -0.55 8.40 8.05 2jyaA11 ALA 12 HA 0.00 0.06 0.56 -0.75 4.34 4.21 2jyaA11 ALA 12 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 2jyaA11 MET 13 H -0.00 0.17 0.18 -0.55 8.47 8.27 2jyaA11 MET 13 HA -0.01 0.02 0.23 -0.75 4.52 4.00 2jyaA11 MET 13 HB2 -0.01 -0.03 0.18 -0.04 2.15 2.26 2jyaA11 MET 13 HB3 -0.01 0.02 -0.01 -0.04 2.03 1.99 2jyaA11 MET 13 HG2 -0.01 0.07 0.01 -0.04 2.63 2.66 2jyaA11 MET 13 HG3 -0.00 0.10 0.16 -0.04 2.56 2.78 2jyaA11 MET 13 HE3 -0.00 -0.01 0.04 -0.04 2.10 2.09 2jyaA11 GLN 14 H -0.01 0.11 0.09 -0.55 8.47 8.11 2jyaA11 GLN 14 HA -0.02 0.19 0.76 -0.75 4.36 4.54 2jyaA11 GLN 14 HB2 -0.03 -0.07 0.10 -0.04 2.15 2.11 2jyaA11 GLN 14 HB3 -0.03 -0.00 -0.02 -0.04 2.02 1.92 2jyaA11 GLN 14 HG2 -0.02 0.13 -0.39 -0.04 2.40 2.07 2jyaA11 GLN 14 HG3 -0.03 -0.03 -0.08 -0.04 2.39 2.21 2jyaA11 GLN 14 HE21 -0.01 -0.05 -0.75 -0.04 6.97 6.12 2jyaA11 GLN 14 HE22 -0.01 -0.01 -0.11 -0.04 7.69 7.51 2jyaA11 SER 15 H -0.02 0.12 -0.04 -0.55 8.46 7.97 2jyaA11 SER 15 HA -0.01 0.18 0.78 -0.75 4.49 4.68 2jyaA11 SER 15 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 2jyaA11 SER 15 HB3 -0.02 0.08 -0.15 -0.04 3.93 3.81 2jyaA11 GLY 16 H -0.01 0.23 -0.03 -0.55 8.43 8.08 2jyaA11 GLY 16 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 2jyaA11 GLY 16 HA3 -0.01 0.08 0.52 -0.51 4.01 4.09 2jyaA11 THR 17 H -0.02 0.23 0.18 -0.55 8.28 8.12 2jyaA11 THR 17 HA -0.03 -0.03 0.24 -0.75 4.39 3.81 2jyaA11 THR 17 HB -0.01 0.01 -0.12 -0.04 4.32 4.16 2jyaA11 THR 17 HG23 -0.02 0.08 -0.04 -0.04 1.22 1.20 2jyaA11 ALA 18 H -0.02 0.35 -0.55 -0.55 8.40 7.63 2jyaA11 ALA 18 HA -0.02 0.32 0.54 -0.75 4.34 4.43 2jyaA11 ALA 18 HB3 -0.01 -0.04 0.03 -0.04 1.41 1.35 2jyaA11 LYS 19 H -0.01 0.08 0.07 -0.55 8.42 8.00 2jyaA11 LYS 19 HA -0.02 0.13 0.52 -0.75 4.32 4.20 2jyaA11 LYS 19 HB2 -0.01 -0.12 0.17 -0.04 1.87 1.86 2jyaA11 LYS 19 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 2jyaA11 LYS 19 HG2 -0.01 0.05 0.03 -0.04 1.46 1.49 2jyaA11 LYS 19 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 2jyaA11 LYS 19 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2jyaA11 LYS 19 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2jyaA11 LYS 19 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2jyaA11 LYS 19 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2jyaA11 THR 20 H -0.01 0.02 0.07 -0.55 8.28 7.81 2jyaA11 THR 20 HA -0.02 0.22 0.77 -0.75 4.39 4.61 2jyaA11 THR 20 HB -0.01 0.04 0.08 -0.04 4.32 4.40 2jyaA11 THR 20 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.16 2jyaA11 ASN 21 H -0.04 0.30 0.11 -0.55 8.53 8.36 2jyaA11 ASN 21 HA -0.04 -0.11 0.69 -0.75 4.76 4.54 2jyaA11 ASN 21 HB2 -0.06 0.14 -0.54 -0.04 2.88 2.37 2jyaA11 ASN 21 HB3 -0.13 0.03 -0.16 -0.04 2.79 2.48 2jyaA11 ASN 21 HD21 -0.04 0.26 -0.60 -0.04 7.03 6.61 2jyaA11 ASN 21 HD22 -0.02 -0.11 -0.44 -0.04 7.74 7.13 2jyaA11 VAL 22 H -0.05 0.09 0.12 -0.55 8.24 7.86 2jyaA11 VAL 22 HA 0.05 0.23 0.76 -0.75 4.13 4.41 2jyaA11 VAL 22 HB 0.10 0.20 -0.01 -0.04 2.12 2.37 2jyaA11 VAL 22 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 2jyaA11 VAL 22 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 2jyaA11 TRP 23 H 0.33 0.60 0.22 -0.55 7.97 8.57 2jyaA11 TRP 23 HA -0.04 0.20 0.74 -0.75 4.62 4.76 2jyaA11 TRP 23 HB2 0.04 0.02 -0.09 -0.04 3.23 3.16 2jyaA11 TRP 23 HB3 -0.02 0.04 -0.10 -0.04 3.23 3.11 2jyaA11 TRP 23 HD1 0.01 0.14 -0.25 -0.04 7.22 7.08 2jyaA11 TRP 23 HE1 0.01 0.06 0.00 -0.04 10.20 10.23 2jyaA11 TRP 23 HE3 -0.00 0.08 -0.26 -0.04 7.59 7.38 2jyaA11 TRP 23 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 2jyaA11 TRP 23 HZ3 0.06 0.22 -0.15 -0.04 7.13 7.21 2jyaA11 TRP 23 HH2 0.04 0.01 -0.05 -0.04 7.19 7.15 2jyaA11 VAL 24 H -0.18 0.55 0.42 -0.55 8.24 8.48 2jyaA11 VAL 24 HA -0.04 0.25 0.98 -0.75 4.13 4.55 2jyaA11 VAL 24 HB -0.85 -0.03 0.08 -0.04 2.12 1.29 2jyaA11 VAL 24 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.66 2jyaA11 VAL 24 HG23 -0.08 0.02 -0.07 -0.04 0.95 0.77 2jyaA11 LEU 25 H 0.05 0.67 0.34 -0.55 8.37 8.88 2jyaA11 LEU 25 HA 0.07 0.20 1.01 -0.75 4.35 4.88 2jyaA11 LEU 25 HB2 0.19 -0.05 -0.04 -0.04 1.64 1.71 2jyaA11 LEU 25 HB3 0.27 -0.07 0.18 -0.04 1.64 1.97 2jyaA11 LEU 25 HG 0.05 -0.01 -0.12 -0.04 1.64 1.52 2jyaA11 LEU 25 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2jyaA11 LEU 25 HD23 0.15 0.02 -0.36 -0.04 0.89 0.66 2jyaA11 GLU 26 H 0.19 0.65 0.30 -0.55 8.60 9.20 2jyaA11 GLU 26 HA 0.22 0.33 1.05 -0.75 4.29 5.14 2jyaA11 GLU 26 HB2 0.28 -0.07 -0.02 -0.04 2.09 2.24 2jyaA11 GLU 26 HB3 0.31 -0.03 0.10 -0.04 1.99 2.32 2jyaA11 GLU 26 HG2 0.10 -0.01 -0.17 -0.04 2.34 2.22 2jyaA11 GLU 26 HG3 0.10 0.06 -0.22 -0.04 2.34 2.23 2jyaA11 PHE 27 H 0.10 0.55 0.23 -0.55 8.34 8.67 2jyaA11 PHE 27 HA 0.10 0.07 0.98 -0.75 4.62 5.02 2jyaA11 PHE 27 HB2 0.09 0.31 0.04 -0.04 3.15 3.55 2jyaA11 PHE 27 HB3 0.12 -0.07 -0.31 -0.04 3.06 2.76 2jyaA11 PHE 27 HD2 0.10 0.16 -0.27 -0.04 7.28 7.23 2jyaA11 PHE 27 HE2 0.10 -0.12 -0.09 -0.04 7.38 7.23 2jyaA11 PHE 27 HZ 0.13 -0.01 -0.08 -0.04 7.32 7.33 2jyaA11 ASP 28 H 0.17 0.30 0.16 -0.55 8.40 8.49 2jyaA11 ASP 28 HA -0.02 0.11 0.72 -0.75 4.63 4.70 2jyaA11 ASP 28 HB2 0.07 -0.02 0.15 -0.04 2.71 2.87 2jyaA11 ASP 28 HB3 0.11 -0.17 0.28 -0.04 2.70 2.88 2jyaA11 ALA 29 H -0.16 0.56 0.35 -0.55 8.40 8.60 2jyaA11 ALA 29 HA -0.43 -0.02 0.22 -0.75 4.34 3.35 2jyaA11 ALA 29 HB3 -0.17 -0.05 0.07 -0.04 1.41 1.22 2jyaA11 GLU 30 H 0.37 0.09 0.10 -0.55 8.60 8.61 2jyaA11 GLU 30 HA 0.11 0.20 0.50 -0.75 4.29 4.34 2jyaA11 GLU 30 HB2 0.09 0.03 0.16 -0.04 2.09 2.32 2jyaA11 GLU 30 HB3 0.16 0.04 0.07 -0.04 1.99 2.22 2jyaA11 GLU 30 HG2 0.35 -0.07 0.04 -0.04 2.34 2.62 2jyaA11 GLU 30 HG3 0.15 -0.00 -0.09 -0.04 2.34 2.36 2jyaA11 VAL 31 H 0.05 0.04 -0.79 -0.55 8.24 7.00 2jyaA11 VAL 31 HA 0.05 0.05 0.42 -0.75 4.13 3.90 2jyaA11 VAL 31 HB 0.02 -0.11 0.05 -0.04 2.12 2.05 2jyaA11 VAL 31 HG13 0.01 0.02 0.08 -0.04 0.97 1.03 2jyaA11 VAL 31 HG23 0.03 0.04 -0.04 -0.04 0.95 0.94 2jyaA11 PRO 32 HA 0.02 0.15 0.36 -0.51 4.44 4.46 2jyaA11 PRO 32 HB2 0.01 -0.14 0.15 -0.04 2.28 2.26 2jyaA11 PRO 32 HB3 0.02 0.12 0.13 -0.04 2.02 2.25 2jyaA11 PRO 32 HG2 0.02 -0.06 -0.06 -0.04 2.03 1.89 2jyaA11 PRO 32 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2jyaA11 PRO 32 HD2 0.03 0.04 0.13 -0.04 3.68 3.85 2jyaA11 PRO 32 HD3 0.04 0.23 0.25 -0.04 3.65 4.13 2jyaA11 ARG 33 H 0.01 0.15 0.15 -0.55 8.46 8.21 2jyaA11 ARG 33 HA -0.01 0.17 0.46 -0.75 4.34 4.21 2jyaA11 ARG 33 HB2 -0.02 0.04 0.13 -0.04 1.90 2.00 2jyaA11 ARG 33 HB3 -0.01 0.02 0.14 -0.04 1.80 1.91 2jyaA11 ARG 33 HG2 -0.00 -0.05 0.09 -0.04 1.67 1.66 2jyaA11 ARG 33 HG3 -0.01 0.03 -0.17 -0.04 1.67 1.48 2jyaA11 ARG 33 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 2jyaA11 ARG 33 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 2jyaA11 LYS 34 H 0.00 -0.01 -0.44 -0.55 8.42 7.42 2jyaA11 LYS 34 HA -0.01 0.13 0.39 -0.75 4.32 4.07 2jyaA11 LYS 34 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 2jyaA11 LYS 34 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 2jyaA11 LYS 34 HG2 -0.00 -0.06 -0.02 -0.04 1.46 1.34 2jyaA11 LYS 34 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 2jyaA11 LYS 34 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 2jyaA11 LYS 34 HD3 -0.01 0.05 -0.08 -0.04 1.68 1.59 2jyaA11 LYS 34 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2jyaA11 LYS 34 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2jyaA11 ILE 35 H 0.00 0.22 -0.92 -0.55 8.25 7.01 2jyaA11 ILE 35 HA 0.03 -0.02 0.53 -0.75 4.18 3.97 2jyaA11 ILE 35 HB 0.09 -0.09 -0.37 -0.04 1.89 1.47 2jyaA11 ILE 35 HG12 -0.00 0.07 0.00 -0.04 1.49 1.52 2jyaA11 ILE 35 HG13 -0.00 -0.07 -0.08 -0.04 1.21 1.02 2jyaA11 ILE 35 HG23 0.04 0.09 -0.03 -0.04 0.93 0.98 2jyaA11 ILE 35 HD13 0.13 0.02 -0.05 -0.04 0.88 0.95 2jyaA11 ASP 36 H 0.04 0.17 0.16 -0.55 8.40 8.23 2jyaA11 ASP 36 HA 0.03 0.14 0.30 -0.75 4.63 4.34 2jyaA11 ASP 36 HB2 0.02 0.07 0.16 -0.04 2.71 2.93 2jyaA11 ASP 36 HB3 0.03 0.35 0.24 -0.04 2.70 3.28 2jyaA11 PRO 37 HA 0.28 0.13 0.35 -0.51 4.44 4.69 2jyaA11 PRO 37 HB2 0.08 0.02 -0.02 -0.04 2.28 2.32 2jyaA11 PRO 37 HB3 0.08 0.05 0.11 -0.04 2.02 2.22 2jyaA11 PRO 37 HG2 0.04 -0.06 0.07 -0.04 2.03 2.04 2jyaA11 PRO 37 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2jyaA11 PRO 37 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 2jyaA11 PRO 37 HD3 0.00 0.24 0.17 -0.04 3.65 4.03 2jyaA11 ILE 38 H 0.05 -0.02 -0.46 -0.55 8.25 7.27 2jyaA11 ILE 38 HA 0.03 0.14 0.57 -0.75 4.18 4.17 2jyaA11 ILE 38 HB 0.02 -0.04 0.06 -0.04 1.89 1.89 2jyaA11 ILE 38 HG12 0.03 -0.05 0.01 -0.04 1.49 1.44 2jyaA11 ILE 38 HG13 0.02 0.01 0.00 -0.04 1.21 1.21 2jyaA11 ILE 38 HG23 0.01 0.00 -0.05 -0.04 0.93 0.86 2jyaA11 ILE 38 HD13 0.03 0.02 -0.09 -0.04 0.88 0.79 2jyaA11 MET 39 H 0.04 0.02 -0.13 -0.55 8.47 7.85 2jyaA11 MET 39 HA 0.02 0.14 0.77 -0.75 4.52 4.69 2jyaA11 MET 39 HB2 0.02 -0.04 0.14 -0.04 2.15 2.23 2jyaA11 MET 39 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 2jyaA11 MET 39 HG2 0.01 0.08 -0.10 -0.04 2.63 2.58 2jyaA11 MET 39 HG3 0.01 -0.08 -0.30 -0.04 2.56 2.16 2jyaA11 MET 39 HE3 0.01 0.00 -0.03 -0.04 2.10 2.03 2jyaA11 GLY 40 H 0.03 0.20 -0.14 -0.55 8.43 7.97 2jyaA11 GLY 40 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 2jyaA11 GLY 40 HA3 0.05 0.06 0.70 -0.51 4.01 4.32 2jyaA11 TYR 41 H 0.13 0.58 -0.36 -0.55 8.29 8.09 2jyaA11 TYR 41 HA 0.00 0.17 0.75 -0.75 4.56 4.74 2jyaA11 TYR 41 HB2 0.00 0.06 -0.29 -0.04 3.06 2.79 2jyaA11 TYR 41 HB3 0.00 -0.05 -0.16 -0.04 2.98 2.74 2jyaA11 TYR 41 HD2 0.00 0.02 -0.02 -0.04 7.15 7.11 2jyaA11 TYR 41 HE2 0.00 -0.03 -0.06 -0.04 6.85 6.72 2jyaA11 THR 42 H -0.13 0.28 -0.08 -0.55 8.28 7.80 2jyaA11 THR 42 HA -0.22 0.19 0.59 -0.75 4.39 4.20 2jyaA11 THR 42 HB -0.08 -0.13 0.02 -0.04 4.32 4.09 2jyaA11 THR 42 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92 2jyaA11 SER 43 H -0.14 0.13 0.05 -0.55 8.46 7.96 2jyaA11 SER 43 HA -0.14 0.12 0.45 -0.75 4.49 4.17 2jyaA11 SER 43 HB2 -0.09 0.03 0.10 -0.04 3.95 3.95 2jyaA11 SER 43 HB3 -0.06 -0.07 0.14 -0.04 3.93 3.89 2jyaA11 SER 44 H -0.06 0.05 -0.05 -0.55 8.46 7.85 2jyaA11 SER 44 HA -0.03 0.15 0.69 -0.75 4.49 4.54 2jyaA11 SER 44 HB2 -0.03 -0.03 0.17 -0.04 3.95 4.02 2jyaA11 SER 44 HB3 -0.02 0.02 0.08 -0.04 3.93 3.97 2jyaA11 SER 45 H -0.04 0.56 0.08 -0.55 8.46 8.52 2jyaA11 SER 45 HA -0.02 -0.01 0.25 -0.75 4.49 3.96 2jyaA11 SER 45 HB2 -0.04 -0.00 -0.20 -0.04 3.95 3.67 2jyaA11 SER 45 HB3 -0.04 0.21 -0.12 -0.04 3.93 3.93 2jyaA11 ASP 46 H 0.00 0.10 0.05 -0.55 8.40 8.00 2jyaA11 ASP 46 HA 0.01 0.21 0.82 -0.75 4.63 4.91 2jyaA11 ASP 46 HB2 -0.00 -0.02 -0.07 -0.04 2.71 2.58 2jyaA11 ASP 46 HB3 0.00 0.02 -0.18 -0.04 2.70 2.50 2jyaA11 MET 47 H 0.02 0.12 0.14 -0.55 8.47 8.20 2jyaA11 MET 47 HA 0.05 0.13 0.64 -0.75 4.52 4.58 2jyaA11 MET 47 HB2 0.03 -0.01 0.15 -0.04 2.15 2.28 2jyaA11 MET 47 HB3 0.02 -0.04 0.15 -0.04 2.03 2.13 2jyaA11 MET 47 HG2 0.03 0.06 -0.14 -0.04 2.63 2.53 2jyaA11 MET 47 HG3 0.03 0.01 0.06 -0.04 2.56 2.61 2jyaA11 MET 47 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 2jyaA11 LYS 48 H 0.01 0.11 0.03 -0.55 8.42 8.03 2jyaA11 LYS 48 HA 0.01 0.11 0.48 -0.75 4.32 4.16 2jyaA11 LYS 48 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 2jyaA11 LYS 48 HB3 0.02 0.17 -0.04 -0.04 1.79 1.90 2jyaA11 LYS 48 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 2jyaA11 LYS 48 HG3 0.02 0.13 -0.05 -0.04 1.46 1.53 2jyaA11 LYS 48 HD2 0.02 0.09 -0.12 -0.04 1.69 1.64 2jyaA11 LYS 48 HD3 0.02 -0.23 -0.04 -0.04 1.68 1.39 2jyaA11 LYS 48 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 2jyaA11 LYS 48 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 2jyaA11 GLN 49 H -0.02 0.12 0.12 -0.55 8.47 8.14 2jyaA11 GLN 49 HA -0.03 0.11 0.50 -0.75 4.36 4.19 2jyaA11 GLN 49 HB2 -0.05 -0.03 0.10 -0.04 2.15 2.13 2jyaA11 GLN 49 HB3 -0.02 0.05 0.09 -0.04 2.02 2.09 2jyaA11 GLN 49 HG2 -0.04 -0.00 0.10 -0.04 2.40 2.41 2jyaA11 GLN 49 HG3 -0.11 -0.06 -0.11 -0.04 2.39 2.07 2jyaA11 GLN 49 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 2jyaA11 GLN 49 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 2jyaA11 GLN 50 H -0.05 0.16 0.07 -0.55 8.47 8.10 2jyaA11 GLN 50 HA -0.18 0.37 0.95 -0.75 4.36 4.75 2jyaA11 GLN 50 HB2 -0.01 0.01 -0.03 -0.04 2.15 2.08 2jyaA11 GLN 50 HB3 -0.02 0.02 -0.04 -0.04 2.02 1.93 2jyaA11 GLN 50 HG2 -0.00 -0.01 0.15 -0.04 2.40 2.50 2jyaA11 GLN 50 HG3 0.01 0.01 0.01 -0.04 2.39 2.37 2jyaA11 GLN 50 HE21 -0.01 0.00 0.01 -0.04 6.97 6.94 2jyaA11 GLN 50 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 2jyaA11 VAL 51 H -0.39 0.19 0.12 -0.55 8.24 7.61 2jyaA11 VAL 51 HA -0.06 0.14 0.72 -0.75 4.13 4.18 2jyaA11 VAL 51 HB -0.12 -0.04 0.04 -0.04 2.12 1.96 2jyaA11 VAL 51 HG13 -0.32 0.01 -0.06 -0.04 0.97 0.56 2jyaA11 VAL 51 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 2jyaA11 LYS 52 H 0.02 0.19 0.22 -0.55 8.42 8.28 2jyaA11 LYS 52 HA 0.16 0.46 1.16 -0.75 4.32 5.34 2jyaA11 LYS 52 HB2 0.04 0.00 -0.07 -0.04 1.87 1.80 2jyaA11 LYS 52 HB3 0.08 0.02 -0.15 -0.04 1.79 1.70 2jyaA11 LYS 52 HG2 0.03 -0.01 0.06 -0.04 1.46 1.49 2jyaA11 LYS 52 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 2jyaA11 LYS 52 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 2jyaA11 LYS 52 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.59 2jyaA11 LYS 52 HE2 0.11 -0.05 -0.01 -0.04 2.99 2.99 2jyaA11 LYS 52 HE3 0.14 0.03 -0.08 -0.04 2.99 3.04 2jyaA11 LEU 53 H 0.11 0.60 0.38 -0.55 8.37 8.91 2jyaA11 LEU 53 HA -0.13 0.14 0.84 -0.75 4.35 4.46 2jyaA11 LEU 53 HB2 0.05 0.02 0.08 -0.04 1.64 1.74 2jyaA11 LEU 53 HB3 -0.59 0.03 0.03 -0.04 1.64 1.07 2jyaA11 LEU 53 HG -0.09 0.03 0.00 -0.04 1.64 1.54 2jyaA11 LEU 53 HD13 0.29 -0.02 -0.31 -0.04 0.93 0.86 2jyaA11 LEU 53 HD23 -0.31 0.01 -0.04 -0.04 0.89 0.51 2jyaA11 THR 54 H -0.37 0.19 0.17 -0.55 8.28 7.72 2jyaA11 THR 54 HA -0.09 0.33 1.01 -0.75 4.39 4.89 2jyaA11 THR 54 HB -0.08 -0.01 -0.06 -0.04 4.32 4.13 2jyaA11 THR 54 HG23 -0.06 0.00 -0.17 -0.04 1.22 0.95 2jyaA11 PHE 55 H 0.13 0.74 0.30 -0.55 8.34 8.96 2jyaA11 PHE 55 HA -0.02 0.14 0.79 -0.75 4.62 4.78 2jyaA11 PHE 55 HB2 -0.00 0.07 -0.01 -0.04 3.15 3.17 2jyaA11 PHE 55 HB3 -0.05 -0.15 -0.02 -0.04 3.06 2.81 2jyaA11 PHE 55 HD2 -0.08 0.00 -0.15 -0.04 7.28 7.01 2jyaA11 PHE 55 HE2 -0.25 0.01 -0.08 -0.04 7.38 7.02 2jyaA11 PHE 55 HZ -1.08 0.01 -0.06 -0.04 7.32 6.15 2jyaA11 GLU 56 H 0.14 0.17 0.17 -0.55 8.60 8.54 2jyaA11 GLU 56 HA 0.13 0.09 0.33 -0.75 4.29 4.09 2jyaA11 GLU 56 HB2 0.07 -0.02 0.08 -0.04 2.09 2.17 2jyaA11 GLU 56 HB3 0.07 0.06 0.11 -0.04 1.99 2.18 2jyaA11 GLU 56 HG2 0.05 -0.02 0.10 -0.04 2.34 2.43 2jyaA11 GLU 56 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 2jyaA11 THR 57 H 0.10 0.06 -0.13 -0.55 8.28 7.75 2jyaA11 THR 57 HA 0.04 0.27 0.74 -0.75 4.39 4.68 2jyaA11 THR 57 HB -0.16 -0.06 0.14 -0.04 4.32 4.20 2jyaA11 THR 57 HG23 0.03 0.05 -0.12 -0.04 1.22 1.13 2jyaA11 GLN 58 H -1.00 0.26 0.13 -0.55 8.47 7.31 2jyaA11 GLN 58 HA -0.92 0.15 0.45 -0.75 4.36 3.28 2jyaA11 GLN 58 HB2 -2.55 0.09 0.07 -0.04 2.15 -0.28 2jyaA11 GLN 58 HB3 -0.78 0.00 0.05 -0.04 2.02 1.26 2jyaA11 GLN 58 HG2 -0.47 -0.05 -0.10 -0.04 2.40 1.73 2jyaA11 GLN 58 HG3 -0.77 0.05 -0.03 -0.04 2.39 1.60 2jyaA11 GLN 58 HE21 -0.21 -0.04 -0.10 -0.04 6.97 6.57 2jyaA11 GLN 58 HE22 -0.10 0.06 -0.06 -0.04 7.69 7.55 2jyaA11 GLU 59 H -0.35 0.12 -0.11 -0.55 8.60 7.72 2jyaA11 GLU 59 HA -0.22 0.11 0.36 -0.75 4.29 3.79 2jyaA11 GLU 59 HB2 -0.14 -0.05 0.04 -0.04 2.09 1.89 2jyaA11 GLU 59 HB3 -0.12 0.09 -0.02 -0.04 1.99 1.90 2jyaA11 GLU 59 HG2 -0.13 0.06 0.03 -0.04 2.34 2.27 2jyaA11 GLU 59 HG3 -0.17 -0.07 0.07 -0.04 2.34 2.13 2jyaA11 GLN 60 H -0.20 0.08 -0.38 -0.55 8.47 7.42 2jyaA11 GLN 60 HA -0.18 0.12 0.27 -0.75 4.36 3.82 2jyaA11 GLN 60 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2jyaA11 GLN 60 HB3 0.06 0.08 0.04 -0.04 2.02 2.16 2jyaA11 GLN 60 HG2 -0.02 0.09 -0.01 -0.04 2.40 2.42 2jyaA11 GLN 60 HG3 -0.05 -0.09 -0.00 -0.04 2.39 2.21 2jyaA11 GLN 60 HE21 0.05 0.03 0.04 -0.04 6.97 7.05 2jyaA11 GLN 60 HE22 0.06 0.07 0.02 -0.04 7.69 7.80 2jyaA11 ALA 61 H -0.41 0.21 -0.38 -0.55 8.40 7.27 2jyaA11 ALA 61 HA -1.55 0.10 0.47 -0.75 4.34 2.61 2jyaA11 ALA 61 HB3 -0.19 0.03 0.00 -0.04 1.41 1.22 2jyaA11 GLU 62 H -0.41 0.42 -0.13 -0.55 8.60 7.94 2jyaA11 GLU 62 HA -0.81 0.08 0.18 -0.75 4.29 2.98 2jyaA11 GLU 62 HB2 -0.59 0.02 0.01 -0.04 2.09 1.48 2jyaA11 GLU 62 HB3 -0.43 0.00 0.02 -0.04 1.99 1.54 2jyaA11 GLU 62 HG2 -0.28 0.05 0.14 -0.04 2.34 2.21 2jyaA11 GLU 62 HG3 -0.19 0.03 -0.00 -0.04 2.34 2.14 2jyaA11 ALA 63 H -0.26 0.52 0.02 -0.55 8.40 8.13 2jyaA11 ALA 63 HA -0.12 0.03 0.33 -0.75 4.34 3.82 2jyaA11 ALA 63 HB3 -0.12 0.01 0.05 -0.04 1.41 1.31 2jyaA11 TYR 64 H -0.23 0.17 -0.67 -0.55 8.29 7.01 2jyaA11 TYR 64 HA -0.16 0.05 0.50 -0.75 4.56 4.20 2jyaA11 TYR 64 HB2 -0.41 0.10 0.11 -0.04 3.06 2.82 2jyaA11 TYR 64 HB3 -0.51 0.19 0.11 -0.04 2.98 2.72 2jyaA11 TYR 64 HD2 -0.10 0.02 -0.07 -0.04 7.15 6.95 2jyaA11 TYR 64 HE2 -0.14 -0.01 -0.08 -0.04 6.85 6.59 2jyaA11 ALA 65 H -0.21 0.43 -0.10 -0.55 8.40 7.97 2jyaA11 ALA 65 HA -0.28 -0.02 0.33 -0.75 4.34 3.62 2jyaA11 ALA 65 HB3 -0.22 0.08 0.03 -0.04 1.41 1.26 2jyaA11 GLN 66 H -0.15 0.52 -0.15 -0.55 8.47 8.14 2jyaA11 GLN 66 HA 0.03 0.07 0.27 -0.75 4.36 3.97 2jyaA11 GLN 66 HB2 -0.06 0.04 0.05 -0.04 2.15 2.15 2jyaA11 GLN 66 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.94 2jyaA11 GLN 66 HG2 0.19 -0.01 -0.04 -0.04 2.40 2.50 2jyaA11 GLN 66 HG3 -0.01 0.33 -0.04 -0.04 2.39 2.63 2jyaA11 GLN 66 HE21 0.23 0.02 -0.10 -0.04 6.97 7.08 2jyaA11 GLN 66 HE22 0.03 -0.04 -0.09 -0.04 7.69 7.55 2jyaA11 ARG 67 H -0.13 0.38 -0.30 -0.55 8.46 7.85 2jyaA11 ARG 67 HA -0.08 0.00 0.37 -0.75 4.34 3.88 2jyaA11 ARG 67 HB2 -0.10 0.14 0.19 -0.04 1.90 2.09 2jyaA11 ARG 67 HB3 -0.19 0.12 0.10 -0.04 1.80 1.79 2jyaA11 ARG 67 HG2 -0.08 -0.00 -0.02 -0.04 1.67 1.53 2jyaA11 ARG 67 HG3 -0.06 -0.05 0.06 -0.04 1.67 1.59 2jyaA11 ARG 67 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.14 2jyaA11 ARG 67 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2jyaA11 LYS 68 H -0.23 0.29 -0.42 -0.55 8.42 7.51 2jyaA11 LYS 68 HA -0.14 0.08 0.61 -0.75 4.32 4.11 2jyaA11 LYS 68 HB2 -0.30 0.06 0.12 -0.04 1.87 1.71 2jyaA11 LYS 68 HB3 -0.20 -0.06 0.04 -0.04 1.79 1.54 2jyaA11 LYS 68 HG2 -0.62 0.13 -0.03 -0.04 1.46 0.90 2jyaA11 LYS 68 HG3 -0.73 -0.08 -0.07 -0.04 1.46 0.54 2jyaA11 LYS 68 HD2 -0.17 -0.03 0.01 -0.04 1.69 1.46 2jyaA11 LYS 68 HD3 -0.19 0.05 -0.03 -0.04 1.68 1.48 2jyaA11 LYS 68 HE2 -0.24 0.00 -0.05 -0.04 2.99 2.66 2jyaA11 LYS 68 HE3 -0.25 -0.04 -0.05 -0.04 2.99 2.61 2jyaA11 GLY 69 H -0.09 0.25 -0.33 -0.55 8.43 7.72 2jyaA11 GLY 69 HA2 -0.02 0.04 0.29 -0.51 4.01 3.81 2jyaA11 GLY 69 HA3 -0.03 0.08 0.67 -0.51 4.01 4.22 2jyaA11 ILE 70 H -0.08 0.15 -0.21 -0.55 8.25 7.56 2jyaA11 ILE 70 HA 0.02 0.15 0.33 -0.75 4.18 3.94 2jyaA11 ILE 70 HB -0.09 -0.13 0.05 -0.04 1.89 1.69 2jyaA11 ILE 70 HG12 -0.02 0.01 -0.17 -0.04 1.49 1.27 2jyaA11 ILE 70 HG13 -0.14 0.01 -0.10 -0.04 1.21 0.93 2jyaA11 ILE 70 HG23 0.06 -0.02 -0.50 -0.04 0.93 0.43 2jyaA11 ILE 70 HD13 -0.49 -0.02 -0.12 -0.04 0.88 0.21 2jyaA11 GLU 71 H 0.05 0.43 0.38 -0.55 8.60 8.91 2jyaA11 GLU 71 HA 0.01 0.04 0.61 -0.75 4.29 4.19 2jyaA11 GLU 71 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 2jyaA11 GLU 71 HB3 -0.00 0.04 0.16 -0.04 1.99 2.15 2jyaA11 GLU 71 HG2 0.04 0.33 0.23 -0.04 2.34 2.89 2jyaA11 GLU 71 HG3 0.05 -0.20 0.13 -0.04 2.34 2.28 2jyaA11 TYR 72 H -0.26 0.21 0.19 -0.55 8.29 7.88 2jyaA11 TYR 72 HA 0.05 0.20 0.93 -0.75 4.56 4.99 2jyaA11 TYR 72 HB2 0.04 -0.05 -0.18 -0.04 3.06 2.82 2jyaA11 TYR 72 HB3 0.01 0.09 -0.37 -0.04 2.98 2.67 2jyaA11 TYR 72 HD2 -0.01 0.17 -0.21 -0.04 7.15 7.06 2jyaA11 TYR 72 HE2 -0.05 -0.01 -0.06 -0.04 6.85 6.69 2jyaA11 ARG 73 H 0.18 0.58 0.25 -0.55 8.46 8.92 2jyaA11 ARG 73 HA 0.03 0.12 0.86 -0.75 4.34 4.60 2jyaA11 ARG 73 HB2 0.04 0.01 0.06 -0.04 1.90 1.97 2jyaA11 ARG 73 HB3 0.10 -0.00 0.23 -0.04 1.80 2.09 2jyaA11 ARG 73 HG2 0.05 -0.03 -0.00 -0.04 1.67 1.65 2jyaA11 ARG 73 HG3 0.09 0.06 -0.23 -0.04 1.67 1.54 2jyaA11 ARG 73 HD2 0.03 -0.03 0.15 -0.04 3.22 3.32 2jyaA11 ARG 73 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23 2jyaA11 VAL 74 H 0.14 0.15 0.07 -0.55 8.24 8.06 2jyaA11 VAL 74 HA 0.26 0.21 0.88 -0.75 4.13 4.73 2jyaA11 VAL 74 HB 0.18 0.04 -0.03 -0.04 2.12 2.27 2jyaA11 VAL 74 HG13 0.22 -0.01 -0.06 -0.04 0.97 1.07 2jyaA11 VAL 74 HG23 0.10 -0.00 0.01 -0.04 0.95 1.02 2jyaA11 ILE 75 H 0.32 0.77 0.40 -0.55 8.25 9.18 2jyaA11 ILE 75 HA 0.14 0.08 0.81 -0.75 4.18 4.46 2jyaA11 ILE 75 HB 0.21 -0.03 0.15 -0.04 1.89 2.18 2jyaA11 ILE 75 HG12 0.06 -0.03 -0.03 -0.04 1.49 1.45 2jyaA11 ILE 75 HG13 0.10 0.03 -0.09 -0.04 1.21 1.21 2jyaA11 ILE 75 HG23 0.06 0.05 -0.03 -0.04 0.93 0.97 2jyaA11 ILE 75 HD13 0.18 -0.02 -0.15 -0.04 0.88 0.85 2jyaA11 LEU 76 H 0.12 0.10 0.11 -0.55 8.37 8.16 2jyaA11 LEU 76 HA 0.27 0.04 0.37 -0.75 4.35 4.28 2jyaA11 LEU 76 HB2 0.07 -0.00 0.09 -0.04 1.64 1.75 2jyaA11 LEU 76 HB3 0.09 0.05 0.09 -0.04 1.64 1.83 2jyaA11 LEU 76 HG 0.10 -0.02 0.06 -0.04 1.64 1.74 2jyaA11 LEU 76 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 2jyaA11 LEU 76 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.98 2jyaA11 PRO 77 HA -0.32 0.22 0.53 -0.51 4.44 4.36 2jyaA11 PRO 77 HB2 -0.17 -0.07 -0.03 -0.04 2.28 1.96 2jyaA11 PRO 77 HB3 -0.57 0.04 0.09 -0.04 2.02 1.55 2jyaA11 PRO 77 HG2 0.01 -0.00 -0.08 -0.04 2.03 1.92 2jyaA11 PRO 77 HG3 0.08 0.05 0.01 -0.04 2.03 2.14 2jyaA11 PRO 77 HD2 0.14 0.08 0.19 -0.04 3.68 4.04 2jyaA11 PRO 77 HD3 0.29 0.12 0.16 -0.04 3.65 4.17 2jyaA11 LYS 78 H -0.13 0.52 0.21 -0.55 8.42 8.46 2jyaA11 LYS 78 HA -0.04 0.07 0.35 -0.75 4.32 3.95 2jyaA11 LYS 78 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.83 2jyaA11 LYS 78 HB3 -0.05 -0.08 -0.04 -0.04 1.79 1.58 2jyaA11 LYS 78 HG2 -0.07 0.27 -0.14 -0.04 1.46 1.47 2jyaA11 LYS 78 HG3 -0.06 -0.14 -0.03 -0.04 1.46 1.19 2jyaA11 LYS 78 HD2 -0.03 -0.07 -0.08 -0.04 1.69 1.47 2jyaA11 LYS 78 HD3 -0.03 -0.05 0.08 -0.04 1.68 1.63 2jyaA11 LYS 78 HE2 -0.03 -0.10 0.03 -0.04 2.99 2.84 2jyaA11 LYS 78 HE3 -0.03 -0.03 0.12 -0.04 2.99 3.01 2jyaA11 GLU 79 H -0.06 0.07 -0.36 -0.55 8.60 7.70 2jyaA11 GLU 79 HA -0.01 0.20 0.69 -0.75 4.29 4.41 2jyaA11 GLU 79 HB2 -0.01 0.01 0.15 -0.04 2.09 2.20 2jyaA11 GLU 79 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 2jyaA11 GLU 79 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.18 2jyaA11 GLU 79 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 2jyaA11 ALA 80 H -0.01 0.46 -0.59 -0.55 8.40 7.71 2jyaA11 ALA 80 HA 0.04 0.03 0.23 -0.75 4.34 3.89 2jyaA11 ALA 80 HB3 0.04 0.01 0.03 -0.04 1.41 1.45