============================================================================= 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 3.537 -5.266 -3.982 -99.200 -91.000 TRP 23 1.040 9.228 1.471 -1.667 -99.200 -91.000 TRP6 23 1.020 9.521 -0.326 -0.168 -99.200 -91.000 PHE 27 1.000 -6.733 -0.485 -0.426 -99.200 -91.000 TYR 41 0.840 -14.483 2.893 -11.427 -99.200 -91.000 PHE 55 1.000 0.758 5.865 -1.539 -99.200 -91.000 TYR 64 0.840 -4.277 5.999 0.756 -99.200 -91.000 TYR 72 0.840 1.400 -0.838 8.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyaA12 MET 1 H 0.04 0.00 0.00 -0.55 8.47 7.97 2jyaA12 MET 1 HA 0.12 0.13 0.27 -0.75 4.52 4.30 2jyaA12 MET 1 HB2 0.07 -0.08 0.11 -0.04 2.15 2.21 2jyaA12 MET 1 HB3 0.04 -0.03 0.15 -0.04 2.03 2.15 2jyaA12 MET 1 HG2 0.03 -0.05 -0.12 -0.04 2.63 2.46 2jyaA12 MET 1 HG3 0.21 0.18 0.09 -0.04 2.56 3.00 2jyaA12 MET 1 HE3 -0.03 0.01 -0.06 -0.04 2.10 1.98 2jyaA12 SER 2 H 0.12 0.12 0.16 -0.55 8.46 8.31 2jyaA12 SER 2 HA 0.08 0.38 0.92 -0.75 4.49 5.12 2jyaA12 SER 2 HB2 0.07 -0.06 0.09 -0.04 3.95 4.01 2jyaA12 SER 2 HB3 0.06 0.03 -0.03 -0.04 3.93 3.95 2jyaA12 ALA 3 H 0.13 0.73 0.31 -0.55 8.40 9.01 2jyaA12 ALA 3 HA 0.27 0.23 0.82 -0.75 4.34 4.91 2jyaA12 ALA 3 HB3 0.12 -0.01 -0.10 -0.04 1.41 1.38 2jyaA12 LYS 4 H 0.24 0.71 0.36 -0.55 8.42 9.17 2jyaA12 LYS 4 HA 0.20 0.35 1.06 -0.75 4.32 5.18 2jyaA12 LYS 4 HB2 0.15 -0.01 0.03 -0.04 1.87 2.00 2jyaA12 LYS 4 HB3 0.12 -0.01 0.01 -0.04 1.79 1.86 2jyaA12 LYS 4 HG2 0.20 0.29 0.25 -0.04 1.46 2.16 2jyaA12 LYS 4 HG3 0.33 -0.08 0.08 -0.04 1.46 1.74 2jyaA12 LYS 4 HD2 -0.11 -0.02 -0.04 -0.04 1.69 1.48 2jyaA12 LYS 4 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 2jyaA12 LYS 4 HE2 0.07 0.01 -0.05 -0.04 2.99 2.98 2jyaA12 LYS 4 HE3 -0.14 -0.04 -0.04 -0.04 2.99 2.74 2jyaA12 ILE 5 H 0.26 0.57 0.34 -0.55 8.25 8.87 2jyaA12 ILE 5 HA 0.24 0.31 1.03 -0.75 4.18 5.00 2jyaA12 ILE 5 HB 0.20 -0.08 0.13 -0.04 1.89 2.10 2jyaA12 ILE 5 HG12 -0.08 -0.08 -0.19 -0.04 1.49 1.10 2jyaA12 ILE 5 HG13 0.06 0.05 -0.26 -0.04 1.21 1.02 2jyaA12 ILE 5 HG23 0.22 -0.00 -0.09 -0.04 0.93 1.02 2jyaA12 ILE 5 HD13 0.15 0.00 -0.28 -0.04 0.88 0.71 2jyaA12 TYR 6 H 0.09 0.65 0.36 -0.55 8.29 8.83 2jyaA12 TYR 6 HA 0.16 0.37 0.73 -0.75 4.56 5.06 2jyaA12 TYR 6 HB2 -0.01 -0.06 -0.01 -0.04 3.06 2.94 2jyaA12 TYR 6 HB3 0.08 0.02 -0.18 -0.04 2.98 2.86 2jyaA12 TYR 6 HD2 0.04 -0.06 -0.27 -0.04 7.15 6.81 2jyaA12 TYR 6 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.77 2jyaA12 ARG 7 H -0.16 0.22 -0.07 -0.55 8.46 7.90 2jyaA12 ARG 7 HA -0.43 0.33 0.79 -0.75 4.34 4.28 2jyaA12 ARG 7 HB2 -2.36 -0.02 -0.19 -0.04 1.90 -0.71 2jyaA12 ARG 7 HB3 -1.09 -0.13 0.12 -0.04 1.80 0.66 2jyaA12 ARG 7 HG2 -0.46 -0.05 -0.21 -0.04 1.67 0.91 2jyaA12 ARG 7 HG3 -0.66 0.11 -0.65 -0.04 1.67 0.43 2jyaA12 ARG 7 HD2 -1.26 -0.04 -0.06 -0.04 3.22 1.81 2jyaA12 ARG 7 HD3 -0.69 -0.16 0.01 -0.04 3.22 2.34 2jyaA12 PRO 8 HA 0.01 0.07 0.45 -0.51 4.44 4.45 2jyaA12 PRO 8 HB2 0.07 -0.14 0.05 -0.04 2.28 2.22 2jyaA12 PRO 8 HB3 0.24 0.07 0.04 -0.04 2.02 2.33 2jyaA12 PRO 8 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 2jyaA12 PRO 8 HG3 0.19 0.07 0.01 -0.04 2.03 2.27 2jyaA12 PRO 8 HD2 -0.15 0.33 0.24 -0.04 3.68 4.06 2jyaA12 PRO 8 HD3 -0.25 0.09 0.05 -0.04 3.65 3.50 2jyaA12 ALA 9 H -0.02 0.16 0.23 -0.55 8.40 8.22 2jyaA12 ALA 9 HA -0.04 0.20 0.74 -0.75 4.34 4.49 2jyaA12 ALA 9 HB3 -0.03 0.01 0.13 -0.04 1.41 1.49 2jyaA12 LYS 10 H 0.00 -0.03 -0.06 -0.55 8.42 7.78 2jyaA12 LYS 10 HA -0.00 0.15 0.46 -0.75 4.32 4.17 2jyaA12 LYS 10 HB2 0.01 0.04 0.10 -0.04 1.87 1.97 2jyaA12 LYS 10 HB3 0.00 -0.04 0.08 -0.04 1.79 1.79 2jyaA12 LYS 10 HG2 0.04 -0.12 -0.05 -0.04 1.46 1.29 2jyaA12 LYS 10 HG3 0.03 0.05 -0.26 -0.04 1.46 1.24 2jyaA12 LYS 10 HD2 0.06 0.02 -0.05 -0.04 1.69 1.68 2jyaA12 LYS 10 HD3 0.02 0.03 -0.02 -0.04 1.68 1.66 2jyaA12 LYS 10 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2jyaA12 LYS 10 HE3 0.02 -0.07 0.01 -0.04 2.99 2.91 2jyaA12 THR 11 H -0.01 -0.01 -0.69 -0.55 8.28 7.02 2jyaA12 THR 11 HA -0.01 -0.06 0.42 -0.75 4.39 3.99 2jyaA12 THR 11 HB -0.03 0.17 0.08 -0.04 4.32 4.50 2jyaA12 THR 11 HG23 -0.04 -0.07 0.13 -0.04 1.22 1.19 2jyaA12 ALA 12 H -0.01 0.03 0.14 -0.55 8.40 8.01 2jyaA12 ALA 12 HA -0.01 0.16 0.63 -0.75 4.34 4.37 2jyaA12 ALA 12 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 2jyaA12 MET 13 H -0.01 0.13 0.12 -0.55 8.47 8.16 2jyaA12 MET 13 HA -0.01 0.02 0.25 -0.75 4.52 4.03 2jyaA12 MET 13 HB2 -0.01 0.19 -0.20 -0.04 2.15 2.08 2jyaA12 MET 13 HB3 -0.01 -0.02 0.11 -0.04 2.03 2.06 2jyaA12 MET 13 HG2 -0.01 0.01 -0.00 -0.04 2.63 2.59 2jyaA12 MET 13 HG3 -0.01 -0.09 -0.17 -0.04 2.56 2.25 2jyaA12 MET 13 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 2jyaA12 GLN 14 H -0.01 0.02 -0.39 -0.55 8.47 7.55 2jyaA12 GLN 14 HA -0.01 0.04 0.36 -0.75 4.36 4.00 2jyaA12 GLN 14 HB2 -0.01 -0.06 0.10 -0.04 2.15 2.13 2jyaA12 GLN 14 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 2jyaA12 GLN 14 HG2 -0.02 -0.04 -0.17 -0.04 2.40 2.14 2jyaA12 GLN 14 HG3 -0.01 0.07 -0.28 -0.04 2.39 2.13 2jyaA12 GLN 14 HE21 -0.02 -0.08 -0.12 -0.04 6.97 6.71 2jyaA12 GLN 14 HE22 -0.02 0.15 0.09 -0.04 7.69 7.87 2jyaA12 SER 15 H -0.01 0.21 0.28 -0.55 8.46 8.40 2jyaA12 SER 15 HA -0.00 0.18 0.73 -0.75 4.49 4.64 2jyaA12 SER 15 HB2 -0.00 0.06 -0.02 -0.04 3.95 3.95 2jyaA12 SER 15 HB3 -0.00 0.01 0.01 -0.04 3.93 3.90 2jyaA12 GLY 16 H -0.00 0.14 0.07 -0.55 8.43 8.09 2jyaA12 GLY 16 HA2 -0.00 0.12 0.47 -0.51 4.01 4.08 2jyaA12 GLY 16 HA3 -0.00 0.02 0.39 -0.51 4.01 3.91 2jyaA12 THR 17 H -0.00 0.69 0.24 -0.55 8.28 8.65 2jyaA12 THR 17 HA 0.00 0.09 0.45 -0.75 4.39 4.17 2jyaA12 THR 17 HB 0.00 0.19 -0.03 -0.04 4.32 4.43 2jyaA12 THR 17 HG23 -0.00 -0.03 -0.21 -0.04 1.22 0.94 2jyaA12 ALA 18 H 0.01 0.19 0.15 -0.55 8.40 8.20 2jyaA12 ALA 18 HA -0.00 0.17 0.60 -0.75 4.34 4.36 2jyaA12 ALA 18 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2jyaA12 LYS 19 H 0.01 -0.01 -0.16 -0.55 8.42 7.71 2jyaA12 LYS 19 HA 0.02 0.13 0.28 -0.75 4.32 4.00 2jyaA12 LYS 19 HB2 0.02 -0.03 0.06 -0.04 1.87 1.87 2jyaA12 LYS 19 HB3 0.01 -0.00 -0.05 -0.04 1.79 1.70 2jyaA12 LYS 19 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 2jyaA12 LYS 19 HG3 0.01 0.06 -0.14 -0.04 1.46 1.34 2jyaA12 LYS 19 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 2jyaA12 LYS 19 HD3 0.05 0.07 0.06 -0.04 1.68 1.81 2jyaA12 LYS 19 HE2 0.03 -0.04 0.01 -0.04 2.99 2.96 2jyaA12 LYS 19 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 2jyaA12 THR 20 H -0.01 0.08 -0.66 -0.55 8.28 7.14 2jyaA12 THR 20 HA -0.02 0.03 0.15 -0.75 4.39 3.81 2jyaA12 THR 20 HB -0.02 0.04 -0.08 -0.04 4.32 4.22 2jyaA12 THR 20 HG23 -0.01 0.02 0.09 -0.04 1.22 1.28 2jyaA12 ASN 21 H -0.04 0.18 -0.35 -0.55 8.53 7.77 2jyaA12 ASN 21 HA -0.08 0.16 0.79 -0.75 4.76 4.87 2jyaA12 ASN 21 HB2 -0.11 -0.01 0.15 -0.04 2.88 2.87 2jyaA12 ASN 21 HB3 -0.16 0.00 -0.05 -0.04 2.79 2.54 2jyaA12 ASN 21 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.96 2jyaA12 ASN 21 HD22 -0.04 0.09 0.07 -0.04 7.74 7.81 2jyaA12 VAL 22 H -0.07 0.23 0.06 -0.55 8.24 7.90 2jyaA12 VAL 22 HA 0.02 0.15 0.77 -0.75 4.13 4.32 2jyaA12 VAL 22 HB -0.00 0.10 -0.01 -0.04 2.12 2.16 2jyaA12 VAL 22 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 2jyaA12 VAL 22 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 2jyaA12 TRP 23 H 0.28 0.36 0.17 -0.55 7.97 8.24 2jyaA12 TRP 23 HA -0.08 0.20 0.82 -0.75 4.62 4.80 2jyaA12 TRP 23 HB2 0.03 0.12 -0.11 -0.04 3.23 3.22 2jyaA12 TRP 23 HB3 -0.02 -0.03 -0.18 -0.04 3.23 2.96 2jyaA12 TRP 23 HD1 0.01 0.27 -0.15 -0.04 7.22 7.31 2jyaA12 TRP 23 HE1 0.01 0.05 0.06 -0.04 10.20 10.27 2jyaA12 TRP 23 HE3 0.00 0.09 -0.28 -0.04 7.59 7.36 2jyaA12 TRP 23 HZ2 0.02 0.01 0.03 -0.04 7.44 7.46 2jyaA12 TRP 23 HZ3 0.05 0.24 -0.11 -0.04 7.13 7.28 2jyaA12 TRP 23 HH2 0.03 0.01 0.01 -0.04 7.19 7.21 2jyaA12 VAL 24 H -0.30 0.51 0.41 -0.55 8.24 8.31 2jyaA12 VAL 24 HA -0.04 0.15 0.99 -0.75 4.13 4.47 2jyaA12 VAL 24 HB -1.03 -0.06 0.07 -0.04 2.12 1.06 2jyaA12 VAL 24 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 2jyaA12 VAL 24 HG23 -0.15 0.04 -0.05 -0.04 0.95 0.75 2jyaA12 LEU 25 H 0.08 0.74 0.33 -0.55 8.37 8.98 2jyaA12 LEU 25 HA 0.17 0.30 0.94 -0.75 4.35 5.00 2jyaA12 LEU 25 HB2 0.18 -0.07 -0.05 -0.04 1.64 1.66 2jyaA12 LEU 25 HB3 0.32 -0.05 0.16 -0.04 1.64 2.02 2jyaA12 LEU 25 HG 0.37 0.00 -0.27 -0.04 1.64 1.70 2jyaA12 LEU 25 HD13 0.09 0.00 -0.22 -0.04 0.93 0.76 2jyaA12 LEU 25 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.96 2jyaA12 GLU 26 H 0.31 0.58 0.31 -0.55 8.60 9.25 2jyaA12 GLU 26 HA 0.12 0.26 1.10 -0.75 4.29 5.02 2jyaA12 GLU 26 HB2 0.27 -0.05 -0.07 -0.04 2.09 2.20 2jyaA12 GLU 26 HB3 0.26 -0.03 0.09 -0.04 1.99 2.27 2jyaA12 GLU 26 HG2 0.05 -0.00 -0.22 -0.04 2.34 2.13 2jyaA12 GLU 26 HG3 0.03 0.09 -0.21 -0.04 2.34 2.21 2jyaA12 PHE 27 H -0.13 0.69 0.31 -0.55 8.34 8.66 2jyaA12 PHE 27 HA 0.08 0.29 0.86 -0.75 4.62 5.10 2jyaA12 PHE 27 HB2 0.07 0.03 -0.30 -0.04 3.15 2.91 2jyaA12 PHE 27 HB3 0.10 -0.08 -0.27 -0.04 3.06 2.76 2jyaA12 PHE 27 HD2 0.09 0.06 -0.43 -0.04 7.28 6.95 2jyaA12 PHE 27 HE2 0.11 -0.03 -0.14 -0.04 7.38 7.28 2jyaA12 PHE 27 HZ 0.14 -0.01 -0.11 -0.04 7.32 7.29 2jyaA12 ASP 28 H 0.19 0.24 0.16 -0.55 8.40 8.44 2jyaA12 ASP 28 HA -0.01 0.12 0.66 -0.75 4.63 4.64 2jyaA12 ASP 28 HB2 0.04 0.17 -0.02 -0.04 2.71 2.86 2jyaA12 ASP 28 HB3 0.04 -0.02 0.07 -0.04 2.70 2.76 2jyaA12 ALA 29 H -0.02 0.59 -0.09 -0.55 8.40 8.34 2jyaA12 ALA 29 HA 0.32 0.05 0.48 -0.75 4.34 4.44 2jyaA12 ALA 29 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 2jyaA12 GLU 30 H 0.13 0.20 0.10 -0.55 8.60 8.49 2jyaA12 GLU 30 HA 0.05 0.06 0.43 -0.75 4.29 4.07 2jyaA12 GLU 30 HB2 0.04 0.00 0.12 -0.04 2.09 2.21 2jyaA12 GLU 30 HB3 0.06 0.03 0.10 -0.04 1.99 2.13 2jyaA12 GLU 30 HG2 0.06 0.00 0.12 -0.04 2.34 2.48 2jyaA12 GLU 30 HG3 0.05 0.01 0.14 -0.04 2.34 2.49 2jyaA12 VAL 31 H 0.04 0.56 0.10 -0.55 8.24 8.39 2jyaA12 VAL 31 HA 0.03 0.17 0.84 -0.75 4.13 4.42 2jyaA12 VAL 31 HB 0.04 -0.08 -0.13 -0.04 2.12 1.91 2jyaA12 VAL 31 HG13 0.01 0.04 0.04 -0.04 0.97 1.01 2jyaA12 VAL 31 HG23 0.02 0.05 -0.02 -0.04 0.95 0.97 2jyaA12 PRO 32 HA 0.02 0.12 0.51 -0.51 4.44 4.58 2jyaA12 PRO 32 HB2 0.02 -0.10 0.09 -0.04 2.28 2.25 2jyaA12 PRO 32 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2jyaA12 PRO 32 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 2jyaA12 PRO 32 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 2jyaA12 PRO 32 HD2 0.02 0.10 0.23 -0.04 3.68 4.00 2jyaA12 PRO 32 HD3 0.02 0.19 0.16 -0.04 3.65 3.98 2jyaA12 ARG 33 H 0.02 0.11 0.12 -0.55 8.46 8.15 2jyaA12 ARG 33 HA 0.02 0.20 0.28 -0.75 4.34 4.08 2jyaA12 ARG 33 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 2jyaA12 ARG 33 HB3 0.01 0.07 0.11 -0.04 1.80 1.95 2jyaA12 ARG 33 HG2 0.01 -0.09 0.05 -0.04 1.67 1.61 2jyaA12 ARG 33 HG3 0.01 -0.00 -0.16 -0.04 1.67 1.48 2jyaA12 ARG 33 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2jyaA12 ARG 33 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 2jyaA12 LYS 34 H 0.02 -0.05 -0.69 -0.55 8.42 7.14 2jyaA12 LYS 34 HA 0.02 0.03 0.48 -0.75 4.32 4.10 2jyaA12 LYS 34 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 2jyaA12 LYS 34 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 2jyaA12 LYS 34 HG2 0.02 -0.10 -0.00 -0.04 1.46 1.33 2jyaA12 LYS 34 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 2jyaA12 LYS 34 HD2 0.01 0.03 0.00 -0.04 1.69 1.70 2jyaA12 LYS 34 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2jyaA12 LYS 34 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2jyaA12 LYS 34 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2jyaA12 ILE 35 H 0.03 0.25 0.31 -0.55 8.25 8.29 2jyaA12 ILE 35 HA 0.05 0.11 0.70 -0.75 4.18 4.28 2jyaA12 ILE 35 HB 0.03 -0.07 0.04 -0.04 1.89 1.85 2jyaA12 ILE 35 HG12 0.06 0.10 0.03 -0.04 1.49 1.63 2jyaA12 ILE 35 HG13 0.03 0.25 0.09 -0.04 1.21 1.54 2jyaA12 ILE 35 HG23 0.05 0.01 -0.12 -0.04 0.93 0.82 2jyaA12 ILE 35 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 2jyaA12 ASP 36 H 0.06 0.35 0.19 -0.55 8.40 8.45 2jyaA12 ASP 36 HA 0.03 0.23 0.77 -0.75 4.63 4.90 2jyaA12 ASP 36 HB2 0.04 0.13 -0.05 -0.04 2.71 2.78 2jyaA12 ASP 36 HB3 0.05 -0.14 0.13 -0.04 2.70 2.70 2jyaA12 PRO 37 HA 0.01 0.09 0.31 -0.51 4.44 4.34 2jyaA12 PRO 37 HB2 0.01 0.04 -0.06 -0.04 2.28 2.22 2jyaA12 PRO 37 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2jyaA12 PRO 37 HG2 0.01 -0.01 0.05 -0.04 2.03 2.05 2jyaA12 PRO 37 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2jyaA12 PRO 37 HD2 0.02 0.10 0.23 -0.04 3.68 3.98 2jyaA12 PRO 37 HD3 0.01 0.18 0.09 -0.04 3.65 3.90 2jyaA12 ILE 38 H 0.02 0.01 -0.45 -0.55 8.25 7.28 2jyaA12 ILE 38 HA 0.01 0.13 0.62 -0.75 4.18 4.19 2jyaA12 ILE 38 HB 0.04 -0.05 0.07 -0.04 1.89 1.91 2jyaA12 ILE 38 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 2jyaA12 ILE 38 HG13 0.02 -0.05 -0.01 -0.04 1.21 1.13 2jyaA12 ILE 38 HG23 0.04 0.01 -0.09 -0.04 0.93 0.84 2jyaA12 ILE 38 HD13 0.02 0.01 -0.00 -0.04 0.88 0.87 2jyaA12 MET 39 H 0.06 0.05 -0.10 -0.55 8.47 7.93 2jyaA12 MET 39 HA 0.06 0.13 0.71 -0.75 4.52 4.66 2jyaA12 MET 39 HB2 0.41 -0.01 0.11 -0.04 2.15 2.63 2jyaA12 MET 39 HB3 0.19 0.02 0.03 -0.04 2.03 2.23 2jyaA12 MET 39 HG2 0.08 -0.08 0.14 -0.04 2.63 2.73 2jyaA12 MET 39 HG3 0.12 -0.05 0.27 -0.04 2.56 2.86 2jyaA12 MET 39 HE3 0.07 -0.00 0.01 -0.04 2.10 2.13 2jyaA12 GLY 40 H -0.13 0.26 0.03 -0.55 8.43 8.04 2jyaA12 GLY 40 HA2 -0.00 0.18 0.32 -0.51 4.01 4.00 2jyaA12 GLY 40 HA3 -0.07 0.04 0.29 -0.51 4.01 3.75 2jyaA12 TYR 41 H 0.18 0.33 -0.59 -0.55 8.29 7.66 2jyaA12 TYR 41 HA 0.00 0.04 0.55 -0.75 4.56 4.39 2jyaA12 TYR 41 HB2 0.00 0.10 0.14 -0.04 3.06 3.27 2jyaA12 TYR 41 HB3 0.00 -0.07 0.02 -0.04 2.98 2.89 2jyaA12 TYR 41 HD2 0.00 0.02 -0.06 -0.04 7.15 7.07 2jyaA12 TYR 41 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2jyaA12 THR 42 H 0.03 0.32 0.25 -0.55 8.28 8.34 2jyaA12 THR 42 HA 0.05 0.22 0.74 -0.75 4.39 4.64 2jyaA12 THR 42 HB 0.02 0.02 0.11 -0.04 4.32 4.43 2jyaA12 THR 42 HG23 0.01 0.04 -0.01 -0.04 1.22 1.22 2jyaA12 SER 43 H 0.09 -0.00 -0.07 -0.55 8.46 7.93 2jyaA12 SER 43 HA 0.04 0.13 0.48 -0.75 4.49 4.39 2jyaA12 SER 43 HB2 0.05 0.02 0.05 -0.04 3.95 4.04 2jyaA12 SER 43 HB3 0.06 0.00 0.07 -0.04 3.93 4.02 2jyaA12 SER 44 H 0.09 0.04 -0.69 -0.55 8.46 7.35 2jyaA12 SER 44 HA -0.00 -0.08 0.44 -0.75 4.49 4.09 2jyaA12 SER 44 HB2 0.04 0.07 0.02 -0.04 3.95 4.05 2jyaA12 SER 44 HB3 0.01 0.09 -0.05 -0.04 3.93 3.94 2jyaA12 SER 45 H -0.01 -0.01 0.18 -0.55 8.46 8.08 2jyaA12 SER 45 HA 0.01 0.03 0.27 -0.75 4.49 4.05 2jyaA12 SER 45 HB2 -0.01 0.16 0.07 -0.04 3.95 4.13 2jyaA12 SER 45 HB3 -0.00 -0.15 0.09 -0.04 3.93 3.83 2jyaA12 ASP 46 H 0.01 0.05 0.16 -0.55 8.40 8.07 2jyaA12 ASP 46 HA 0.01 0.12 0.52 -0.75 4.63 4.53 2jyaA12 ASP 46 HB2 0.01 -0.08 0.12 -0.04 2.71 2.72 2jyaA12 ASP 46 HB3 0.01 -0.00 0.04 -0.04 2.70 2.70 2jyaA12 MET 47 H 0.00 -0.05 -0.06 -0.55 8.47 7.81 2jyaA12 MET 47 HA 0.01 0.15 0.65 -0.75 4.52 4.56 2jyaA12 MET 47 HB2 0.01 -0.00 0.05 -0.04 2.15 2.17 2jyaA12 MET 47 HB3 0.01 -0.01 0.04 -0.04 2.03 2.02 2jyaA12 MET 47 HG2 -0.00 0.06 -0.39 -0.04 2.63 2.26 2jyaA12 MET 47 HG3 0.00 0.02 -0.07 -0.04 2.56 2.48 2jyaA12 MET 47 HE3 0.00 0.02 0.02 -0.04 2.10 2.10 2jyaA12 LYS 48 H 0.01 0.07 0.03 -0.55 8.42 7.98 2jyaA12 LYS 48 HA 0.01 0.20 0.53 -0.75 4.32 4.31 2jyaA12 LYS 48 HB2 0.04 0.16 -0.23 -0.04 1.87 1.81 2jyaA12 LYS 48 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 2jyaA12 LYS 48 HG2 0.03 -0.08 -0.08 -0.04 1.46 1.29 2jyaA12 LYS 48 HG3 0.04 0.03 -0.12 -0.04 1.46 1.37 2jyaA12 LYS 48 HD2 0.02 0.03 0.04 -0.04 1.69 1.73 2jyaA12 LYS 48 HD3 0.02 -0.10 0.07 -0.04 1.68 1.62 2jyaA12 LYS 48 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2jyaA12 LYS 48 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2jyaA12 GLN 49 H -0.01 0.27 0.30 -0.55 8.47 8.49 2jyaA12 GLN 49 HA -0.03 -0.04 0.21 -0.75 4.36 3.74 2jyaA12 GLN 49 HB2 -0.06 0.00 0.03 -0.04 2.15 2.09 2jyaA12 GLN 49 HB3 -0.03 0.00 0.21 -0.04 2.02 2.16 2jyaA12 GLN 49 HG2 -0.03 0.11 0.21 -0.04 2.40 2.65 2jyaA12 GLN 49 HG3 -0.09 -0.07 0.08 -0.04 2.39 2.26 2jyaA12 GLN 49 HE21 -0.02 0.18 0.04 -0.04 6.97 7.13 2jyaA12 GLN 49 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.62 2jyaA12 GLN 50 H -0.05 0.10 0.14 -0.55 8.47 8.12 2jyaA12 GLN 50 HA -0.13 0.27 0.89 -0.75 4.36 4.63 2jyaA12 GLN 50 HB2 -0.03 0.03 -0.09 -0.04 2.15 2.02 2jyaA12 GLN 50 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 2jyaA12 GLN 50 HG2 -0.03 0.01 0.14 -0.04 2.40 2.47 2jyaA12 GLN 50 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 2jyaA12 GLN 50 HE21 -0.02 0.01 0.05 -0.04 6.97 6.98 2jyaA12 GLN 50 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.66 2jyaA12 VAL 51 H -0.37 0.29 0.33 -0.55 8.24 7.94 2jyaA12 VAL 51 HA -0.15 0.10 0.77 -0.75 4.13 4.10 2jyaA12 VAL 51 HB -0.19 -0.03 0.09 -0.04 2.12 1.95 2jyaA12 VAL 51 HG13 -0.17 0.02 -0.05 -0.04 0.97 0.73 2jyaA12 VAL 51 HG23 -0.59 0.01 -0.04 -0.04 0.95 0.30 2jyaA12 LYS 52 H -0.11 0.19 0.19 -0.55 8.42 8.14 2jyaA12 LYS 52 HA -0.01 0.31 1.08 -0.75 4.32 4.95 2jyaA12 LYS 52 HB2 0.04 0.04 -0.06 -0.04 1.87 1.85 2jyaA12 LYS 52 HB3 0.02 0.01 -0.22 -0.04 1.79 1.56 2jyaA12 LYS 52 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.40 2jyaA12 LYS 52 HG3 -0.01 -0.00 -0.14 -0.04 1.46 1.27 2jyaA12 LYS 52 HD2 0.02 0.03 -0.08 -0.04 1.69 1.63 2jyaA12 LYS 52 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2jyaA12 LYS 52 HE2 0.05 -0.01 -0.10 -0.04 2.99 2.88 2jyaA12 LYS 52 HE3 0.12 0.02 -0.13 -0.04 2.99 2.96 2jyaA12 LEU 53 H 0.09 0.72 0.40 -0.55 8.37 9.03 2jyaA12 LEU 53 HA -0.09 0.13 0.80 -0.75 4.35 4.43 2jyaA12 LEU 53 HB2 0.18 0.01 0.08 -0.04 1.64 1.87 2jyaA12 LEU 53 HB3 -0.34 0.01 0.06 -0.04 1.64 1.34 2jyaA12 LEU 53 HG -0.08 0.03 -0.03 -0.04 1.64 1.53 2jyaA12 LEU 53 HD13 0.24 -0.03 -0.27 -0.04 0.93 0.83 2jyaA12 LEU 53 HD23 -0.36 0.00 -0.04 -0.04 0.89 0.45 2jyaA12 THR 54 H -0.28 0.20 0.17 -0.55 8.28 7.82 2jyaA12 THR 54 HA -0.00 0.23 0.97 -0.75 4.39 4.83 2jyaA12 THR 54 HB -0.06 0.04 -0.06 -0.04 4.32 4.20 2jyaA12 THR 54 HG23 -0.05 0.00 -0.19 -0.04 1.22 0.94 2jyaA12 PHE 55 H 0.20 0.82 0.30 -0.55 8.34 9.10 2jyaA12 PHE 55 HA -0.01 0.13 0.80 -0.75 4.62 4.78 2jyaA12 PHE 55 HB2 -0.01 0.11 -0.00 -0.04 3.15 3.20 2jyaA12 PHE 55 HB3 -0.04 -0.18 0.04 -0.04 3.06 2.84 2jyaA12 PHE 55 HD2 -0.05 -0.02 -0.16 -0.04 7.28 7.01 2jyaA12 PHE 55 HE2 -0.16 0.01 -0.08 -0.04 7.38 7.11 2jyaA12 PHE 55 HZ -0.92 0.02 -0.06 -0.04 7.32 6.32 2jyaA12 GLU 56 H 0.14 0.14 0.17 -0.55 8.60 8.51 2jyaA12 GLU 56 HA 0.16 0.13 0.42 -0.75 4.29 4.24 2jyaA12 GLU 56 HB2 0.06 -0.04 0.11 -0.04 2.09 2.17 2jyaA12 GLU 56 HB3 0.08 0.04 0.10 -0.04 1.99 2.16 2jyaA12 GLU 56 HG2 0.05 0.06 0.03 -0.04 2.34 2.43 2jyaA12 GLU 56 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 2jyaA12 THR 57 H 0.05 0.04 -0.12 -0.55 8.28 7.70 2jyaA12 THR 57 HA -0.50 0.28 0.81 -0.75 4.39 4.21 2jyaA12 THR 57 HB -0.33 -0.09 0.12 -0.04 4.32 3.98 2jyaA12 THR 57 HG23 -0.05 0.04 -0.12 -0.04 1.22 1.06 2jyaA12 GLN 58 H -1.62 0.26 0.12 -0.55 8.47 6.68 2jyaA12 GLN 58 HA -0.65 0.16 0.46 -0.75 4.36 3.58 2jyaA12 GLN 58 HB2 -2.05 0.11 0.07 -0.04 2.15 0.24 2jyaA12 GLN 58 HB3 -0.82 -0.03 0.12 -0.04 2.02 1.24 2jyaA12 GLN 58 HG2 -0.29 -0.03 -0.30 -0.04 2.40 1.74 2jyaA12 GLN 58 HG3 -0.24 0.03 -0.04 -0.04 2.39 2.11 2jyaA12 GLN 58 HE21 -0.04 -0.02 -0.09 -0.04 6.97 6.78 2jyaA12 GLN 58 HE22 0.00 0.05 -0.05 -0.04 7.69 7.64 2jyaA12 GLU 59 H -0.41 0.13 -0.09 -0.55 8.60 7.68 2jyaA12 GLU 59 HA -0.23 0.12 0.27 -0.75 4.29 3.70 2jyaA12 GLU 59 HB2 -0.17 -0.03 0.02 -0.04 2.09 1.87 2jyaA12 GLU 59 HB3 -0.14 0.09 -0.00 -0.04 1.99 1.90 2jyaA12 GLU 59 HG2 -0.15 0.07 0.02 -0.04 2.34 2.24 2jyaA12 GLU 59 HG3 -0.23 -0.09 0.08 -0.04 2.34 2.05 2jyaA12 GLN 60 H -0.23 0.07 -0.39 -0.55 8.47 7.37 2jyaA12 GLN 60 HA -0.18 0.12 0.36 -0.75 4.36 3.90 2jyaA12 GLN 60 HB2 -0.02 0.01 0.05 -0.04 2.15 2.15 2jyaA12 GLN 60 HB3 0.07 0.07 0.03 -0.04 2.02 2.16 2jyaA12 GLN 60 HG2 -0.02 0.08 -0.01 -0.04 2.40 2.42 2jyaA12 GLN 60 HG3 -0.06 -0.08 -0.00 -0.04 2.39 2.20 2jyaA12 GLN 60 HE21 0.07 0.03 0.04 -0.04 6.97 7.07 2jyaA12 GLN 60 HE22 0.08 0.06 0.02 -0.04 7.69 7.81 2jyaA12 ALA 61 H -0.39 0.26 -0.36 -0.55 8.40 7.36 2jyaA12 ALA 61 HA -1.35 0.09 0.39 -0.75 4.34 2.71 2jyaA12 ALA 61 HB3 -0.12 0.04 -0.00 -0.04 1.41 1.28 2jyaA12 GLU 62 H -0.35 0.54 -0.03 -0.55 8.60 8.22 2jyaA12 GLU 62 HA -0.54 0.11 0.44 -0.75 4.29 3.55 2jyaA12 GLU 62 HB2 -1.30 0.02 -0.03 -0.04 2.09 0.75 2jyaA12 GLU 62 HB3 -0.41 0.00 -0.01 -0.04 1.99 1.53 2jyaA12 GLU 62 HG2 -0.30 0.05 0.03 -0.04 2.34 2.08 2jyaA12 GLU 62 HG3 -0.32 0.06 -0.10 -0.04 2.34 1.94 2jyaA12 ALA 63 H -0.30 0.48 -0.12 -0.55 8.40 7.91 2jyaA12 ALA 63 HA -0.19 0.05 0.46 -0.75 4.34 3.90 2jyaA12 ALA 63 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 2jyaA12 TYR 64 H -0.23 0.25 -0.48 -0.55 8.29 7.27 2jyaA12 TYR 64 HA -0.13 0.06 0.48 -0.75 4.56 4.22 2jyaA12 TYR 64 HB2 -0.36 0.09 0.11 -0.04 3.06 2.87 2jyaA12 TYR 64 HB3 -0.40 0.11 0.10 -0.04 2.98 2.75 2jyaA12 TYR 64 HD2 0.01 0.01 -0.12 -0.04 7.15 7.02 2jyaA12 TYR 64 HE2 0.07 -0.00 -0.08 -0.04 6.85 6.81 2jyaA12 ALA 65 H -0.13 0.40 -0.17 -0.55 8.40 7.96 2jyaA12 ALA 65 HA -0.22 -0.01 0.40 -0.75 4.34 3.76 2jyaA12 ALA 65 HB3 -0.14 0.08 0.05 -0.04 1.41 1.36 2jyaA12 GLN 66 H -0.22 0.46 -0.27 -0.55 8.47 7.90 2jyaA12 GLN 66 HA -0.04 0.06 0.27 -0.75 4.36 3.90 2jyaA12 GLN 66 HB2 -0.14 0.01 0.14 -0.04 2.15 2.12 2jyaA12 GLN 66 HB3 -0.05 -0.03 -0.04 -0.04 2.02 1.86 2jyaA12 GLN 66 HG2 0.12 -0.02 -0.02 -0.04 2.40 2.44 2jyaA12 GLN 66 HG3 -0.24 0.17 0.02 -0.04 2.39 2.30 2jyaA12 GLN 66 HE21 -0.39 0.06 -0.64 -0.04 6.97 5.96 2jyaA12 GLN 66 HE22 -0.12 -0.06 -0.15 -0.04 7.69 7.32 2jyaA12 ARG 67 H -0.16 0.47 -0.23 -0.55 8.46 7.98 2jyaA12 ARG 67 HA -0.10 -0.01 0.41 -0.75 4.34 3.89 2jyaA12 ARG 67 HB2 -0.13 0.05 0.17 -0.04 1.90 1.95 2jyaA12 ARG 67 HB3 -0.27 0.20 0.15 -0.04 1.80 1.83 2jyaA12 ARG 67 HG2 -0.13 0.01 -0.10 -0.04 1.67 1.40 2jyaA12 ARG 67 HG3 -0.08 -0.05 0.05 -0.04 1.67 1.53 2jyaA12 ARG 67 HD2 -0.20 0.02 -0.03 -0.04 3.22 2.97 2jyaA12 ARG 67 HD3 -0.07 -0.05 -0.02 -0.04 3.22 3.05 2jyaA12 LYS 68 H -0.24 0.29 -0.46 -0.55 8.42 7.46 2jyaA12 LYS 68 HA -0.16 0.08 0.59 -0.75 4.32 4.07 2jyaA12 LYS 68 HB2 -0.29 0.04 0.11 -0.04 1.87 1.69 2jyaA12 LYS 68 HB3 -0.21 -0.06 0.07 -0.04 1.79 1.55 2jyaA12 LYS 68 HG2 -0.65 0.23 0.00 -0.04 1.46 1.00 2jyaA12 LYS 68 HG3 -0.50 -0.08 -0.04 -0.04 1.46 0.80 2jyaA12 LYS 68 HD2 -0.17 -0.03 -0.01 -0.04 1.69 1.45 2jyaA12 LYS 68 HD3 -0.22 0.05 -0.14 -0.04 1.68 1.33 2jyaA12 LYS 68 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.76 2jyaA12 LYS 68 HE3 -0.47 -0.00 -0.06 -0.04 2.99 2.42 2jyaA12 GLY 69 H -0.11 0.25 -0.29 -0.55 8.43 7.74 2jyaA12 GLY 69 HA2 -0.04 0.04 0.28 -0.51 4.01 3.77 2jyaA12 GLY 69 HA3 -0.05 0.08 0.65 -0.51 4.01 4.18 2jyaA12 ILE 70 H -0.12 0.20 -0.20 -0.55 8.25 7.58 2jyaA12 ILE 70 HA -0.04 0.06 0.41 -0.75 4.18 3.85 2jyaA12 ILE 70 HB -0.15 -0.14 0.09 -0.04 1.89 1.65 2jyaA12 ILE 70 HG12 -0.22 0.02 -0.07 -0.04 1.49 1.18 2jyaA12 ILE 70 HG13 -0.24 0.02 -0.02 -0.04 1.21 0.93 2jyaA12 ILE 70 HG23 -0.08 0.04 -0.23 -0.04 0.93 0.61 2jyaA12 ILE 70 HD13 -0.83 -0.03 -0.09 -0.04 0.88 -0.11 2jyaA12 GLU 71 H 0.01 0.20 0.34 -0.55 8.60 8.61 2jyaA12 GLU 71 HA 0.05 0.04 0.56 -0.75 4.29 4.19 2jyaA12 GLU 71 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 2jyaA12 GLU 71 HB3 -0.00 0.04 0.17 -0.04 1.99 2.16 2jyaA12 GLU 71 HG2 0.02 0.15 0.22 -0.04 2.34 2.68 2jyaA12 GLU 71 HG3 0.03 -0.13 0.13 -0.04 2.34 2.33 2jyaA12 TYR 72 H -0.15 0.18 0.21 -0.55 8.29 7.97 2jyaA12 TYR 72 HA 0.03 0.28 1.02 -0.75 4.56 5.14 2jyaA12 TYR 72 HB2 0.02 0.00 -0.07 -0.04 3.06 2.97 2jyaA12 TYR 72 HB3 -0.01 0.10 -0.25 -0.04 2.98 2.78 2jyaA12 TYR 72 HD2 -0.02 0.08 -0.15 -0.04 7.15 7.02 2jyaA12 TYR 72 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.70 2jyaA12 ARG 73 H 0.14 0.66 0.37 -0.55 8.46 9.08 2jyaA12 ARG 73 HA -0.02 0.11 0.75 -0.75 4.34 4.42 2jyaA12 ARG 73 HB2 0.00 0.02 0.02 -0.04 1.90 1.90 2jyaA12 ARG 73 HB3 0.06 -0.00 0.10 -0.04 1.80 1.91 2jyaA12 ARG 73 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 2jyaA12 ARG 73 HG3 0.06 0.02 -0.24 -0.04 1.67 1.47 2jyaA12 ARG 73 HD2 0.02 0.02 0.05 -0.04 3.22 3.27 2jyaA12 ARG 73 HD3 0.03 -0.15 0.18 -0.04 3.22 3.23 2jyaA12 VAL 74 H 0.09 0.17 0.15 -0.55 8.24 8.10 2jyaA12 VAL 74 HA 0.22 0.19 1.01 -0.75 4.13 4.80 2jyaA12 VAL 74 HB 0.19 0.05 0.03 -0.04 2.12 2.35 2jyaA12 VAL 74 HG13 0.22 -0.01 -0.11 -0.04 0.97 1.03 2jyaA12 VAL 74 HG23 0.10 -0.01 -0.01 -0.04 0.95 1.00 2jyaA12 ILE 75 H 0.27 0.84 0.41 -0.55 8.25 9.23 2jyaA12 ILE 75 HA 0.12 0.09 0.81 -0.75 4.18 4.44 2jyaA12 ILE 75 HB 0.17 -0.05 0.08 -0.04 1.89 2.06 2jyaA12 ILE 75 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 2jyaA12 ILE 75 HG13 0.07 0.05 -0.18 -0.04 1.21 1.12 2jyaA12 ILE 75 HG23 0.05 0.06 -0.01 -0.04 0.93 0.99 2jyaA12 ILE 75 HD13 0.13 -0.02 -0.20 -0.04 0.88 0.75 2jyaA12 LEU 76 H 0.11 0.12 0.11 -0.55 8.37 8.16 2jyaA12 LEU 76 HA 0.24 0.06 0.51 -0.75 4.35 4.42 2jyaA12 LEU 76 HB2 0.07 0.01 0.07 -0.04 1.64 1.75 2jyaA12 LEU 76 HB3 0.09 0.06 0.07 -0.04 1.64 1.81 2jyaA12 LEU 76 HG 0.11 -0.04 0.02 -0.04 1.64 1.69 2jyaA12 LEU 76 HD13 0.07 0.02 0.01 -0.04 0.93 0.98 2jyaA12 LEU 76 HD23 0.19 -0.00 -0.03 -0.04 0.89 1.01 2jyaA12 PRO 77 HA -0.19 0.23 0.56 -0.51 4.44 4.53 2jyaA12 PRO 77 HB2 -0.18 -0.12 0.11 -0.04 2.28 2.05 2jyaA12 PRO 77 HB3 -0.50 0.15 0.19 -0.04 2.02 1.82 2jyaA12 PRO 77 HG2 -0.03 -0.20 0.11 -0.04 2.03 1.87 2jyaA12 PRO 77 HG3 -0.18 0.10 0.10 -0.04 2.03 2.01 2jyaA12 PRO 77 HD2 0.10 0.09 0.22 -0.04 3.68 4.05 2jyaA12 PRO 77 HD3 0.03 0.15 0.21 -0.04 3.65 4.00 2jyaA12 LYS 78 H -0.10 0.25 0.19 -0.55 8.42 8.21 2jyaA12 LYS 78 HA -0.03 0.10 0.21 -0.75 4.32 3.86 2jyaA12 LYS 78 HB2 -0.03 0.05 0.09 -0.04 1.87 1.94 2jyaA12 LYS 78 HB3 -0.04 -0.05 0.16 -0.04 1.79 1.82 2jyaA12 LYS 78 HG2 -0.04 -0.00 0.06 -0.04 1.46 1.43 2jyaA12 LYS 78 HG3 -0.07 -0.02 0.11 -0.04 1.46 1.43 2jyaA12 LYS 78 HD2 -0.03 -0.03 -0.18 -0.04 1.69 1.40 2jyaA12 LYS 78 HD3 -0.02 0.03 -0.10 -0.04 1.68 1.55 2jyaA12 LYS 78 HE2 -0.05 0.00 0.00 -0.04 2.99 2.90 2jyaA12 LYS 78 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2jyaA12 GLU 79 H -0.04 -0.10 -0.38 -0.55 8.60 7.53 2jyaA12 GLU 79 HA -0.00 0.24 0.89 -0.75 4.29 4.66 2jyaA12 GLU 79 HB2 0.00 0.01 -0.02 -0.04 2.09 2.04 2jyaA12 GLU 79 HB3 -0.01 0.05 0.00 -0.04 1.99 1.99 2jyaA12 GLU 79 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 2jyaA12 GLU 79 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.22 2jyaA12 ALA 80 H -0.01 -0.09 -0.12 -0.55 8.40 7.64 2jyaA12 ALA 80 HA 0.06 -0.01 0.18 -0.75 4.34 3.82 2jyaA12 ALA 80 HB3 0.05 0.09 -0.04 -0.04 1.41 1.46