============================================================================= 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 3.185 -5.607 -4.226 -99.200 -91.000 TRP 23 1.040 8.377 1.634 -2.063 -99.200 -91.000 TRP6 23 1.020 8.909 -0.064 -0.509 -99.200 -91.000 PHE 27 1.000 -7.410 -1.325 -0.195 -99.200 -91.000 TYR 41 0.840 -8.841 0.026 -10.116 -99.200 -91.000 PHE 55 1.000 -0.096 5.661 -2.225 -99.200 -91.000 TYR 64 0.840 -5.585 5.102 0.654 -99.200 -91.000 TYR 72 0.840 1.409 -0.534 7.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyaA17 MET 1 H 0.03 0.00 0.07 -0.55 8.47 8.02 2jyaA17 MET 1 HA 0.07 -0.08 0.21 -0.75 4.52 3.96 2jyaA17 MET 1 HB2 0.08 -0.07 -0.05 -0.04 2.15 2.07 2jyaA17 MET 1 HB3 0.19 0.02 0.02 -0.04 2.03 2.22 2jyaA17 MET 1 HG2 0.16 0.08 -0.08 -0.04 2.63 2.75 2jyaA17 MET 1 HG3 0.09 -0.05 -0.01 -0.04 2.56 2.55 2jyaA17 MET 1 HE3 0.05 -0.01 -0.00 -0.04 2.10 2.10 2jyaA17 SER 2 H 0.11 0.11 0.14 -0.55 8.46 8.27 2jyaA17 SER 2 HA 0.07 0.44 0.94 -0.75 4.49 5.19 2jyaA17 SER 2 HB2 0.07 0.03 -0.06 -0.04 3.95 3.95 2jyaA17 SER 2 HB3 0.05 -0.00 -0.09 -0.04 3.93 3.84 2jyaA17 ALA 3 H 0.13 0.68 0.32 -0.55 8.40 8.98 2jyaA17 ALA 3 HA 0.29 0.19 0.82 -0.75 4.34 4.88 2jyaA17 ALA 3 HB3 0.15 -0.01 -0.12 -0.04 1.41 1.39 2jyaA17 LYS 4 H 0.26 0.73 0.36 -0.55 8.42 9.21 2jyaA17 LYS 4 HA 0.21 0.30 1.05 -0.75 4.32 5.13 2jyaA17 LYS 4 HB2 0.16 0.01 0.06 -0.04 1.87 2.05 2jyaA17 LYS 4 HB3 0.13 -0.01 0.05 -0.04 1.79 1.92 2jyaA17 LYS 4 HG2 0.23 0.29 0.26 -0.04 1.46 2.20 2jyaA17 LYS 4 HG3 0.43 -0.08 0.06 -0.04 1.46 1.83 2jyaA17 LYS 4 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.57 2jyaA17 LYS 4 HD3 -0.11 -0.01 -0.04 -0.04 1.68 1.48 2jyaA17 LYS 4 HE2 0.08 0.02 -0.05 -0.04 2.99 3.00 2jyaA17 LYS 4 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2jyaA17 ILE 5 H 0.28 0.64 0.35 -0.55 8.25 8.96 2jyaA17 ILE 5 HA 0.28 0.32 1.05 -0.75 4.18 5.08 2jyaA17 ILE 5 HB 0.27 -0.08 0.11 -0.04 1.89 2.15 2jyaA17 ILE 5 HG12 0.11 0.02 -0.19 -0.04 1.49 1.39 2jyaA17 ILE 5 HG13 0.21 0.02 -0.30 -0.04 1.21 1.10 2jyaA17 ILE 5 HG23 0.30 -0.01 -0.09 -0.04 0.93 1.09 2jyaA17 ILE 5 HD13 -0.13 -0.00 -0.17 -0.04 0.88 0.54 2jyaA17 TYR 6 H 0.16 0.63 0.34 -0.55 8.29 8.86 2jyaA17 TYR 6 HA 0.15 0.30 0.66 -0.75 4.56 4.91 2jyaA17 TYR 6 HB2 -0.01 -0.06 0.05 -0.04 3.06 3.01 2jyaA17 TYR 6 HB3 0.08 0.04 -0.12 -0.04 2.98 2.94 2jyaA17 TYR 6 HD2 0.04 -0.05 -0.23 -0.04 7.15 6.87 2jyaA17 TYR 6 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.79 2jyaA17 ARG 7 H -0.14 0.21 0.03 -0.55 8.46 8.01 2jyaA17 ARG 7 HA -0.41 0.23 0.77 -0.75 4.34 4.17 2jyaA17 ARG 7 HB2 -2.12 -0.05 -0.13 -0.04 1.90 -0.43 2jyaA17 ARG 7 HB3 -1.08 -0.11 0.13 -0.04 1.80 0.69 2jyaA17 ARG 7 HG2 -0.42 0.04 -0.17 -0.04 1.67 1.08 2jyaA17 ARG 7 HG3 -0.59 0.10 -0.52 -0.04 1.67 0.62 2jyaA17 ARG 7 HD2 -1.04 -0.07 -0.04 -0.04 3.22 2.03 2jyaA17 ARG 7 HD3 -0.70 -0.11 -0.03 -0.04 3.22 2.34 2jyaA17 PRO 8 HA 0.05 0.05 0.35 -0.51 4.44 4.38 2jyaA17 PRO 8 HB2 0.06 -0.12 0.19 -0.04 2.28 2.38 2jyaA17 PRO 8 HB3 0.26 0.02 0.11 -0.04 2.02 2.38 2jyaA17 PRO 8 HG2 -0.03 0.28 0.09 -0.04 2.03 2.34 2jyaA17 PRO 8 HG3 0.06 0.02 0.09 -0.04 2.03 2.16 2jyaA17 PRO 8 HD2 -0.20 0.34 0.19 -0.04 3.68 3.98 2jyaA17 PRO 8 HD3 -0.35 0.04 0.04 -0.04 3.65 3.35 2jyaA17 ALA 9 H -0.00 0.14 0.16 -0.55 8.40 8.15 2jyaA17 ALA 9 HA -0.04 0.17 0.71 -0.75 4.34 4.43 2jyaA17 ALA 9 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 2jyaA17 LYS 10 H -0.01 0.11 -0.16 -0.55 8.42 7.81 2jyaA17 LYS 10 HA -0.02 0.10 0.40 -0.75 4.32 4.04 2jyaA17 LYS 10 HB2 -0.01 0.01 -0.05 -0.04 1.87 1.78 2jyaA17 LYS 10 HB3 -0.01 0.07 -0.16 -0.04 1.79 1.65 2jyaA17 LYS 10 HG2 0.01 -0.10 -0.08 -0.04 1.46 1.25 2jyaA17 LYS 10 HG3 0.01 0.06 -0.33 -0.04 1.46 1.15 2jyaA17 LYS 10 HD2 0.01 0.00 -0.09 -0.04 1.69 1.57 2jyaA17 LYS 10 HD3 0.00 0.05 -0.13 -0.04 1.68 1.56 2jyaA17 LYS 10 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 2jyaA17 LYS 10 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.89 2jyaA17 THR 11 H -0.02 0.05 -0.05 -0.55 8.28 7.72 2jyaA17 THR 11 HA -0.02 0.16 0.57 -0.75 4.39 4.34 2jyaA17 THR 11 HB -0.05 0.05 -0.01 -0.04 4.32 4.27 2jyaA17 THR 11 HG23 -0.06 -0.02 -0.12 -0.04 1.22 0.98 2jyaA17 ALA 12 H -0.03 0.08 0.03 -0.55 8.40 7.93 2jyaA17 ALA 12 HA -0.02 0.11 0.36 -0.75 4.34 4.03 2jyaA17 ALA 12 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 2jyaA17 MET 13 H -0.02 0.31 0.21 -0.55 8.47 8.43 2jyaA17 MET 13 HA -0.02 0.12 0.38 -0.75 4.52 4.25 2jyaA17 MET 13 HB2 -0.02 0.00 -0.06 -0.04 2.15 2.03 2jyaA17 MET 13 HB3 -0.01 0.01 0.05 -0.04 2.03 2.04 2jyaA17 MET 13 HG2 -0.01 0.00 -0.29 -0.04 2.63 2.28 2jyaA17 MET 13 HG3 -0.01 0.00 -0.03 -0.04 2.56 2.48 2jyaA17 MET 13 HE3 -0.01 -0.02 0.06 -0.04 2.10 2.09 2jyaA17 GLN 14 H -0.02 0.16 0.07 -0.55 8.47 8.14 2jyaA17 GLN 14 HA -0.02 0.20 0.58 -0.75 4.36 4.37 2jyaA17 GLN 14 HB2 -0.02 0.00 0.13 -0.04 2.15 2.22 2jyaA17 GLN 14 HB3 -0.01 -0.02 0.23 -0.04 2.02 2.18 2jyaA17 GLN 14 HG2 -0.01 -0.02 -0.08 -0.04 2.40 2.24 2jyaA17 GLN 14 HG3 -0.01 0.19 0.10 -0.04 2.39 2.62 2jyaA17 GLN 14 HE21 -0.01 -0.01 0.08 -0.04 6.97 6.99 2jyaA17 GLN 14 HE22 -0.01 0.01 0.04 -0.04 7.69 7.69 2jyaA17 SER 15 H -0.02 0.43 0.24 -0.55 8.46 8.57 2jyaA17 SER 15 HA -0.01 0.04 0.49 -0.75 4.49 4.26 2jyaA17 SER 15 HB2 -0.01 0.09 -0.25 -0.04 3.95 3.74 2jyaA17 SER 15 HB3 -0.02 0.00 -0.11 -0.04 3.93 3.76 2jyaA17 GLY 16 H -0.01 0.17 0.09 -0.55 8.43 8.13 2jyaA17 GLY 16 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 2jyaA17 GLY 16 HA3 -0.02 0.10 0.47 -0.51 4.01 4.05 2jyaA17 THR 17 H -0.01 0.09 -0.23 -0.55 8.28 7.59 2jyaA17 THR 17 HA 0.01 0.13 0.66 -0.75 4.39 4.44 2jyaA17 THR 17 HB -0.00 0.01 -0.62 -0.04 4.32 3.68 2jyaA17 THR 17 HG23 -0.02 0.07 -0.24 -0.04 1.22 0.98 2jyaA17 ALA 18 H 0.04 0.15 0.02 -0.55 8.40 8.07 2jyaA17 ALA 18 HA 0.03 0.07 0.43 -0.75 4.34 4.12 2jyaA17 ALA 18 HB3 0.07 0.02 0.11 -0.04 1.41 1.56 2jyaA17 LYS 19 H 0.04 0.18 -0.25 -0.55 8.42 7.83 2jyaA17 LYS 19 HA 0.01 0.07 0.31 -0.75 4.32 3.95 2jyaA17 LYS 19 HB2 0.04 0.12 -0.08 -0.04 1.87 1.91 2jyaA17 LYS 19 HB3 0.04 0.01 0.00 -0.04 1.79 1.80 2jyaA17 LYS 19 HG2 0.01 -0.02 -0.16 -0.04 1.46 1.24 2jyaA17 LYS 19 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 2jyaA17 LYS 19 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2jyaA17 LYS 19 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 2jyaA17 LYS 19 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2jyaA17 LYS 19 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.98 2jyaA17 THR 20 H -0.00 0.15 -0.03 -0.55 8.28 7.85 2jyaA17 THR 20 HA -0.02 0.00 0.33 -0.75 4.39 3.95 2jyaA17 THR 20 HB -0.03 0.04 0.03 -0.04 4.32 4.31 2jyaA17 THR 20 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.14 2jyaA17 ASN 21 H -0.06 0.31 0.37 -0.55 8.53 8.60 2jyaA17 ASN 21 HA -0.05 0.04 0.71 -0.75 4.76 4.72 2jyaA17 ASN 21 HB2 -0.12 0.16 -0.07 -0.04 2.88 2.82 2jyaA17 ASN 21 HB3 -0.08 -0.01 -0.12 -0.04 2.79 2.54 2jyaA17 ASN 21 HD21 -0.07 0.03 -0.05 -0.04 7.03 6.89 2jyaA17 ASN 21 HD22 -0.04 0.05 -0.25 -0.04 7.74 7.46 2jyaA17 VAL 22 H -0.05 0.07 0.05 -0.55 8.24 7.76 2jyaA17 VAL 22 HA 0.06 0.17 0.75 -0.75 4.13 4.35 2jyaA17 VAL 22 HB 0.08 0.22 0.02 -0.04 2.12 2.40 2jyaA17 VAL 22 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.89 2jyaA17 VAL 22 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.78 2jyaA17 TRP 23 H 0.33 0.57 0.23 -0.55 7.97 8.56 2jyaA17 TRP 23 HA -0.08 0.19 0.85 -0.75 4.62 4.84 2jyaA17 TRP 23 HB2 0.05 -0.00 -0.17 -0.04 3.23 3.06 2jyaA17 TRP 23 HB3 0.01 0.01 -0.12 -0.04 3.23 3.09 2jyaA17 TRP 23 HD1 0.01 0.24 -0.12 -0.04 7.22 7.31 2jyaA17 TRP 23 HE1 0.01 0.08 0.07 -0.04 10.20 10.32 2jyaA17 TRP 23 HE3 0.03 0.08 -0.25 -0.04 7.59 7.41 2jyaA17 TRP 23 HZ2 0.02 0.08 0.01 -0.04 7.44 7.51 2jyaA17 TRP 23 HZ3 0.07 0.10 -0.16 -0.04 7.13 7.09 2jyaA17 TRP 23 HH2 0.04 0.03 -0.02 -0.04 7.19 7.19 2jyaA17 VAL 24 H -0.26 0.50 0.40 -0.55 8.24 8.33 2jyaA17 VAL 24 HA -0.05 0.23 0.98 -0.75 4.13 4.53 2jyaA17 VAL 24 HB -1.00 -0.05 0.09 -0.04 2.12 1.11 2jyaA17 VAL 24 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.75 2jyaA17 VAL 24 HG23 -0.18 0.03 -0.04 -0.04 0.95 0.72 2jyaA17 LEU 25 H 0.07 0.68 0.33 -0.55 8.37 8.90 2jyaA17 LEU 25 HA 0.22 0.34 0.98 -0.75 4.35 5.14 2jyaA17 LEU 25 HB2 0.28 -0.05 -0.05 -0.04 1.64 1.79 2jyaA17 LEU 25 HB3 0.32 -0.08 0.19 -0.04 1.64 2.04 2jyaA17 LEU 25 HG 0.40 -0.01 -0.24 -0.04 1.64 1.75 2jyaA17 LEU 25 HD13 0.15 0.01 -0.21 -0.04 0.93 0.84 2jyaA17 LEU 25 HD23 0.29 -0.02 -0.00 -0.04 0.89 1.12 2jyaA17 GLU 26 H 0.30 0.62 0.32 -0.55 8.60 9.29 2jyaA17 GLU 26 HA 0.15 0.27 1.07 -0.75 4.29 5.02 2jyaA17 GLU 26 HB2 0.26 -0.04 -0.08 -0.04 2.09 2.18 2jyaA17 GLU 26 HB3 0.33 -0.01 0.11 -0.04 1.99 2.37 2jyaA17 GLU 26 HG2 0.10 -0.02 -0.24 -0.04 2.34 2.14 2jyaA17 GLU 26 HG3 0.07 0.11 -0.15 -0.04 2.34 2.32 2jyaA17 PHE 27 H -0.08 0.64 0.28 -0.55 8.34 8.62 2jyaA17 PHE 27 HA 0.10 0.25 0.91 -0.75 4.62 5.12 2jyaA17 PHE 27 HB2 0.09 0.06 -0.25 -0.04 3.15 3.01 2jyaA17 PHE 27 HB3 0.13 -0.08 -0.27 -0.04 3.06 2.79 2jyaA17 PHE 27 HD2 0.12 0.17 -0.37 -0.04 7.28 7.15 2jyaA17 PHE 27 HE2 0.15 -0.13 -0.08 -0.04 7.38 7.28 2jyaA17 PHE 27 HZ 0.19 -0.02 -0.08 -0.04 7.32 7.37 2jyaA17 ASP 28 H 0.21 0.26 0.16 -0.55 8.40 8.48 2jyaA17 ASP 28 HA 0.02 0.06 0.76 -0.75 4.63 4.72 2jyaA17 ASP 28 HB2 0.08 0.00 0.17 -0.04 2.71 2.92 2jyaA17 ASP 28 HB3 0.13 -0.11 0.21 -0.04 2.70 2.88 2jyaA17 ALA 29 H -0.08 0.33 0.42 -0.55 8.40 8.52 2jyaA17 ALA 29 HA -0.20 -0.03 0.25 -0.75 4.34 3.61 2jyaA17 ALA 29 HB3 -0.14 -0.08 0.07 -0.04 1.41 1.21 2jyaA17 GLU 30 H 0.43 0.10 0.14 -0.55 8.60 8.72 2jyaA17 GLU 30 HA 0.10 0.18 0.65 -0.75 4.29 4.46 2jyaA17 GLU 30 HB2 0.08 0.02 0.20 -0.04 2.09 2.35 2jyaA17 GLU 30 HB3 0.14 0.06 0.11 -0.04 1.99 2.26 2jyaA17 GLU 30 HG2 0.36 -0.07 0.05 -0.04 2.34 2.65 2jyaA17 GLU 30 HG3 0.16 -0.01 -0.05 -0.04 2.34 2.40 2jyaA17 VAL 31 H 0.04 0.14 -0.78 -0.55 8.24 7.10 2jyaA17 VAL 31 HA 0.04 0.28 0.86 -0.75 4.13 4.55 2jyaA17 VAL 31 HB 0.07 -0.05 -0.12 -0.04 2.12 1.97 2jyaA17 VAL 31 HG13 -0.05 -0.07 0.01 -0.04 0.97 0.82 2jyaA17 VAL 31 HG23 0.01 0.12 -0.07 -0.04 0.95 0.96 2jyaA17 PRO 32 HA -0.01 0.29 0.51 -0.51 4.44 4.72 2jyaA17 PRO 32 HB2 -0.00 -0.20 0.23 -0.04 2.28 2.27 2jyaA17 PRO 32 HB3 0.00 0.22 0.17 -0.04 2.02 2.37 2jyaA17 PRO 32 HG2 0.01 -0.23 0.07 -0.04 2.03 1.84 2jyaA17 PRO 32 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 2jyaA17 PRO 32 HD2 0.02 0.25 0.20 -0.04 3.68 4.10 2jyaA17 PRO 32 HD3 0.02 0.20 0.06 -0.04 3.65 3.89 2jyaA17 ARG 33 H -0.01 0.19 0.06 -0.55 8.46 8.15 2jyaA17 ARG 33 HA -0.01 0.14 0.50 -0.75 4.34 4.22 2jyaA17 ARG 33 HB2 -0.00 0.04 0.07 -0.04 1.90 1.96 2jyaA17 ARG 33 HB3 -0.01 0.04 0.15 -0.04 1.80 1.94 2jyaA17 ARG 33 HG2 0.00 0.03 -0.20 -0.04 1.67 1.46 2jyaA17 ARG 33 HG3 -0.00 0.03 -0.00 -0.04 1.67 1.66 2jyaA17 ARG 33 HD2 -0.00 0.07 0.10 -0.04 3.22 3.35 2jyaA17 ARG 33 HD3 -0.00 -0.19 0.15 -0.04 3.22 3.14 2jyaA17 LYS 34 H 0.00 0.03 -0.31 -0.55 8.42 7.59 2jyaA17 LYS 34 HA 0.01 0.09 0.55 -0.75 4.32 4.21 2jyaA17 LYS 34 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 2jyaA17 LYS 34 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 2jyaA17 LYS 34 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 2jyaA17 LYS 34 HG3 0.02 0.05 -0.10 -0.04 1.46 1.37 2jyaA17 LYS 34 HD2 0.01 0.04 0.02 -0.04 1.69 1.73 2jyaA17 LYS 34 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2jyaA17 LYS 34 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2jyaA17 LYS 34 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jyaA17 ILE 35 H 0.01 0.26 0.19 -0.55 8.25 8.16 2jyaA17 ILE 35 HA 0.02 0.06 0.54 -0.75 4.18 4.05 2jyaA17 ILE 35 HB 0.02 -0.14 0.05 -0.04 1.89 1.78 2jyaA17 ILE 35 HG12 0.01 0.07 -0.04 -0.04 1.49 1.49 2jyaA17 ILE 35 HG13 0.01 0.11 0.13 -0.04 1.21 1.41 2jyaA17 ILE 35 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.67 2jyaA17 ILE 35 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 2jyaA17 ASP 36 H 0.05 0.02 0.16 -0.55 8.40 8.09 2jyaA17 ASP 36 HA 0.04 0.24 0.69 -0.75 4.63 4.85 2jyaA17 ASP 36 HB2 0.09 -0.14 0.16 -0.04 2.71 2.77 2jyaA17 ASP 36 HB3 0.07 -0.08 0.07 -0.04 2.70 2.72 2jyaA17 PRO 37 HA 0.03 0.15 0.33 -0.51 4.44 4.44 2jyaA17 PRO 37 HB2 0.03 0.05 0.02 -0.04 2.28 2.33 2jyaA17 PRO 37 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2jyaA17 PRO 37 HG2 0.03 0.01 -0.01 -0.04 2.03 2.02 2jyaA17 PRO 37 HG3 0.03 0.06 0.05 -0.04 2.03 2.12 2jyaA17 PRO 37 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 2jyaA17 PRO 37 HD3 0.03 0.23 0.17 -0.04 3.65 4.03 2jyaA17 ILE 38 H 0.06 -0.05 -0.54 -0.55 8.25 7.17 2jyaA17 ILE 38 HA 0.04 0.12 0.49 -0.75 4.18 4.08 2jyaA17 ILE 38 HB 0.09 -0.19 0.10 -0.04 1.89 1.85 2jyaA17 ILE 38 HG12 0.07 -0.06 0.02 -0.04 1.49 1.48 2jyaA17 ILE 38 HG13 0.11 0.03 0.01 -0.04 1.21 1.33 2jyaA17 ILE 38 HG23 0.06 0.02 -0.07 -0.04 0.93 0.89 2jyaA17 ILE 38 HD13 0.06 0.02 -0.04 -0.04 0.88 0.88 2jyaA17 MET 39 H 0.09 -0.03 -0.05 -0.55 8.47 7.93 2jyaA17 MET 39 HA 0.06 0.22 0.61 -0.75 4.52 4.66 2jyaA17 MET 39 HB2 0.17 -0.18 0.19 -0.04 2.15 2.29 2jyaA17 MET 39 HB3 0.35 0.01 0.05 -0.04 2.03 2.40 2jyaA17 MET 39 HG2 0.03 0.09 -0.04 -0.04 2.63 2.67 2jyaA17 MET 39 HG3 0.09 -0.05 -0.01 -0.04 2.56 2.55 2jyaA17 MET 39 HE3 0.18 -0.02 -0.01 -0.04 2.10 2.22 2jyaA17 GLY 40 H 0.11 -0.02 0.13 -0.55 8.43 8.10 2jyaA17 GLY 40 HA2 0.04 -0.07 0.29 -0.51 4.01 3.75 2jyaA17 GLY 40 HA3 0.06 0.24 0.17 -0.51 4.01 3.96 2jyaA17 TYR 41 H 0.24 0.00 -0.31 -0.55 8.29 7.67 2jyaA17 TYR 41 HA -0.01 0.25 0.60 -0.75 4.56 4.65 2jyaA17 TYR 41 HB2 -0.02 0.01 0.14 -0.04 3.06 3.16 2jyaA17 TYR 41 HB3 -0.02 0.14 -0.03 -0.04 2.98 3.04 2jyaA17 TYR 41 HD2 -0.02 -0.05 -0.04 -0.04 7.15 7.01 2jyaA17 TYR 41 HE2 -0.04 0.01 0.02 -0.04 6.85 6.80 2jyaA17 THR 42 H -0.15 0.07 -0.44 -0.55 8.28 7.21 2jyaA17 THR 42 HA -0.24 0.08 0.61 -0.75 4.39 4.08 2jyaA17 THR 42 HB -0.11 0.16 0.03 -0.04 4.32 4.36 2jyaA17 THR 42 HG23 -0.11 -0.00 -0.10 -0.04 1.22 0.97 2jyaA17 SER 43 H -0.04 0.54 -0.35 -0.55 8.46 8.07 2jyaA17 SER 43 HA -0.01 0.16 0.47 -0.75 4.49 4.35 2jyaA17 SER 43 HB2 0.01 0.00 -0.01 -0.04 3.95 3.91 2jyaA17 SER 43 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 2jyaA17 SER 44 H -0.05 0.01 -0.28 -0.55 8.46 7.60 2jyaA17 SER 44 HA -0.02 0.11 0.39 -0.75 4.49 4.23 2jyaA17 SER 44 HB2 -0.03 0.03 -0.04 -0.04 3.95 3.86 2jyaA17 SER 44 HB3 -0.03 0.05 0.06 -0.04 3.93 3.97 2jyaA17 SER 45 H -0.04 0.16 -0.43 -0.55 8.46 7.61 2jyaA17 SER 45 HA -0.02 0.02 0.03 -0.75 4.49 3.76 2jyaA17 SER 45 HB2 -0.01 0.08 -0.17 -0.04 3.95 3.80 2jyaA17 SER 45 HB3 -0.01 0.23 -0.12 -0.04 3.93 3.99 2jyaA17 ASP 46 H -0.03 -0.02 -0.70 -0.55 8.40 7.11 2jyaA17 ASP 46 HA -0.01 0.14 0.36 -0.75 4.63 4.36 2jyaA17 ASP 46 HB2 -0.01 0.12 -0.08 -0.04 2.71 2.70 2jyaA17 ASP 46 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.61 2jyaA17 MET 47 H -0.01 0.39 0.13 -0.55 8.47 8.43 2jyaA17 MET 47 HA -0.00 -0.00 0.37 -0.75 4.52 4.13 2jyaA17 MET 47 HB2 -0.00 0.14 -0.02 -0.04 2.15 2.22 2jyaA17 MET 47 HB3 0.00 0.04 0.02 -0.04 2.03 2.05 2jyaA17 MET 47 HG2 -0.00 0.01 -0.03 -0.04 2.63 2.57 2jyaA17 MET 47 HG3 0.00 -0.00 0.03 -0.04 2.56 2.55 2jyaA17 MET 47 HE3 -0.00 0.00 0.00 -0.04 2.10 2.07 2jyaA17 LYS 48 H -0.01 0.46 0.43 -0.55 8.42 8.74 2jyaA17 LYS 48 HA -0.03 0.05 0.19 -0.75 4.32 3.77 2jyaA17 LYS 48 HB2 -0.01 0.08 0.16 -0.04 1.87 2.06 2jyaA17 LYS 48 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 2jyaA17 LYS 48 HG2 0.00 -0.00 -0.10 -0.04 1.46 1.32 2jyaA17 LYS 48 HG3 0.02 0.09 -0.03 -0.04 1.46 1.51 2jyaA17 LYS 48 HD2 0.00 -0.15 -0.10 -0.04 1.69 1.40 2jyaA17 LYS 48 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 2jyaA17 LYS 48 HE2 0.01 -0.06 -0.09 -0.04 2.99 2.81 2jyaA17 LYS 48 HE3 0.02 0.02 -0.08 -0.04 2.99 2.90 2jyaA17 GLN 49 H -0.07 0.09 0.08 -0.55 8.47 8.03 2jyaA17 GLN 49 HA -0.04 0.24 0.81 -0.75 4.36 4.61 2jyaA17 GLN 49 HB2 -0.07 -0.03 0.16 -0.04 2.15 2.17 2jyaA17 GLN 49 HB3 -0.07 0.00 0.04 -0.04 2.02 1.95 2jyaA17 GLN 49 HG2 -0.15 0.01 0.01 -0.04 2.40 2.23 2jyaA17 GLN 49 HG3 -0.16 -0.04 -0.20 -0.04 2.39 1.94 2jyaA17 GLN 49 HE21 -0.07 0.01 0.00 -0.04 6.97 6.87 2jyaA17 GLN 49 HE22 -0.09 0.03 -0.01 -0.04 7.69 7.58 2jyaA17 GLN 50 H -0.06 0.20 0.10 -0.55 8.47 8.17 2jyaA17 GLN 50 HA -0.13 -0.05 0.86 -0.75 4.36 4.28 2jyaA17 GLN 50 HB2 -0.02 -0.03 0.18 -0.04 2.15 2.23 2jyaA17 GLN 50 HB3 -0.03 0.08 -0.04 -0.04 2.02 2.00 2jyaA17 GLN 50 HG2 0.00 -0.04 0.07 -0.04 2.40 2.39 2jyaA17 GLN 50 HG3 -0.01 -0.02 -0.23 -0.04 2.39 2.08 2jyaA17 GLN 50 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 2jyaA17 GLN 50 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2jyaA17 VAL 51 H -0.37 0.08 0.13 -0.55 8.24 7.53 2jyaA17 VAL 51 HA -0.07 0.13 0.70 -0.75 4.13 4.14 2jyaA17 VAL 51 HB -0.03 0.01 0.10 -0.04 2.12 2.16 2jyaA17 VAL 51 HG13 -0.37 -0.01 -0.01 -0.04 0.97 0.54 2jyaA17 VAL 51 HG23 -0.51 -0.00 -0.05 -0.04 0.95 0.34 2jyaA17 LYS 52 H 0.18 0.18 0.22 -0.55 8.42 8.44 2jyaA17 LYS 52 HA 0.06 0.37 1.01 -0.75 4.32 5.00 2jyaA17 LYS 52 HB2 0.06 0.02 -0.08 -0.04 1.87 1.83 2jyaA17 LYS 52 HB3 0.07 0.02 -0.19 -0.04 1.79 1.66 2jyaA17 LYS 52 HG2 0.09 -0.08 0.07 -0.04 1.46 1.50 2jyaA17 LYS 52 HG3 0.01 0.01 -0.11 -0.04 1.46 1.34 2jyaA17 LYS 52 HD2 0.08 0.03 -0.06 -0.04 1.69 1.69 2jyaA17 LYS 52 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 2jyaA17 LYS 52 HE2 0.06 0.01 -0.08 -0.04 2.99 2.94 2jyaA17 LYS 52 HE3 0.15 -0.01 -0.11 -0.04 2.99 2.98 2jyaA17 LEU 53 H 0.08 0.63 0.38 -0.55 8.37 8.91 2jyaA17 LEU 53 HA -0.16 0.15 0.83 -0.75 4.35 4.42 2jyaA17 LEU 53 HB2 0.07 -0.00 0.08 -0.04 1.64 1.75 2jyaA17 LEU 53 HB3 -0.53 0.04 0.07 -0.04 1.64 1.18 2jyaA17 LEU 53 HG -0.07 0.01 -0.07 -0.04 1.64 1.47 2jyaA17 LEU 53 HD13 0.28 -0.04 -0.17 -0.04 0.93 0.96 2jyaA17 LEU 53 HD23 -0.46 0.00 -0.04 -0.04 0.89 0.36 2jyaA17 THR 54 H -0.39 0.20 0.19 -0.55 8.28 7.73 2jyaA17 THR 54 HA -0.12 0.26 0.92 -0.75 4.39 4.70 2jyaA17 THR 54 HB -0.11 0.00 -0.04 -0.04 4.32 4.13 2jyaA17 THR 54 HG23 -0.10 0.01 -0.17 -0.04 1.22 0.92 2jyaA17 PHE 55 H 0.10 0.72 0.27 -0.55 8.34 8.88 2jyaA17 PHE 55 HA -0.00 0.15 0.81 -0.75 4.62 4.82 2jyaA17 PHE 55 HB2 0.02 0.14 0.02 -0.04 3.15 3.29 2jyaA17 PHE 55 HB3 -0.02 -0.17 0.07 -0.04 3.06 2.90 2jyaA17 PHE 55 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.11 2jyaA17 PHE 55 HE2 -0.10 0.01 -0.06 -0.04 7.38 7.18 2jyaA17 PHE 55 HZ -0.45 0.00 -0.05 -0.04 7.32 6.78 2jyaA17 GLU 56 H 0.17 0.19 0.18 -0.55 8.60 8.59 2jyaA17 GLU 56 HA 0.14 0.02 0.45 -0.75 4.29 4.14 2jyaA17 GLU 56 HB2 0.07 -0.02 0.13 -0.04 2.09 2.23 2jyaA17 GLU 56 HB3 0.08 0.03 0.10 -0.04 1.99 2.15 2jyaA17 GLU 56 HG2 0.06 -0.01 0.10 -0.04 2.34 2.46 2jyaA17 GLU 56 HG3 0.05 0.05 0.05 -0.04 2.34 2.45 2jyaA17 THR 57 H 0.09 0.06 -0.15 -0.55 8.28 7.73 2jyaA17 THR 57 HA -0.29 0.28 0.84 -0.75 4.39 4.46 2jyaA17 THR 57 HB -0.29 -0.11 0.11 -0.04 4.32 3.98 2jyaA17 THR 57 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.08 2jyaA17 GLN 58 H -1.51 0.27 0.14 -0.55 8.47 6.83 2jyaA17 GLN 58 HA -0.58 0.15 0.47 -0.75 4.36 3.64 2jyaA17 GLN 58 HB2 -2.23 0.11 0.07 -0.04 2.15 0.06 2jyaA17 GLN 58 HB3 -0.85 -0.02 0.10 -0.04 2.02 1.21 2jyaA17 GLN 58 HG2 -0.31 -0.04 -0.29 -0.04 2.40 1.71 2jyaA17 GLN 58 HG3 -0.28 0.03 -0.04 -0.04 2.39 2.06 2jyaA17 GLN 58 HE21 -0.04 -0.03 -0.09 -0.04 6.97 6.77 2jyaA17 GLN 58 HE22 -0.01 0.05 -0.05 -0.04 7.69 7.64 2jyaA17 GLU 59 H -0.41 0.12 -0.10 -0.55 8.60 7.67 2jyaA17 GLU 59 HA -0.23 0.12 0.30 -0.75 4.29 3.72 2jyaA17 GLU 59 HB2 -0.17 -0.05 0.01 -0.04 2.09 1.84 2jyaA17 GLU 59 HB3 -0.15 0.09 -0.02 -0.04 1.99 1.87 2jyaA17 GLU 59 HG2 -0.16 0.07 0.03 -0.04 2.34 2.24 2jyaA17 GLU 59 HG3 -0.24 -0.10 0.08 -0.04 2.34 2.04 2jyaA17 GLN 60 H -0.25 0.08 -0.37 -0.55 8.47 7.39 2jyaA17 GLN 60 HA -0.27 0.11 0.40 -0.75 4.36 3.85 2jyaA17 GLN 60 HB2 -0.16 0.03 0.06 -0.04 2.15 2.05 2jyaA17 GLN 60 HB3 -0.29 0.07 0.03 -0.04 2.02 1.79 2jyaA17 GLN 60 HG2 -0.07 0.09 0.01 -0.04 2.40 2.39 2jyaA17 GLN 60 HG3 -0.09 -0.08 0.01 -0.04 2.39 2.18 2jyaA17 GLN 60 HE21 0.10 0.02 0.06 -0.04 6.97 7.11 2jyaA17 GLN 60 HE22 0.09 0.07 0.03 -0.04 7.69 7.84 2jyaA17 ALA 61 H -0.39 0.24 -0.35 -0.55 8.40 7.35 2jyaA17 ALA 61 HA -0.80 0.08 0.42 -0.75 4.34 3.28 2jyaA17 ALA 61 HB3 -0.01 0.04 0.00 -0.04 1.41 1.41 2jyaA17 GLU 62 H -0.34 0.55 -0.02 -0.55 8.60 8.24 2jyaA17 GLU 62 HA -0.66 0.09 0.45 -0.75 4.29 3.42 2jyaA17 GLU 62 HB2 -1.06 0.02 -0.02 -0.04 2.09 0.99 2jyaA17 GLU 62 HB3 -0.63 -0.00 0.00 -0.04 1.99 1.33 2jyaA17 GLU 62 HG2 -0.30 0.05 0.09 -0.04 2.34 2.14 2jyaA17 GLU 62 HG3 -0.27 0.05 -0.06 -0.04 2.34 2.02 2jyaA17 ALA 63 H -0.28 0.50 -0.11 -0.55 8.40 7.96 2jyaA17 ALA 63 HA -0.16 0.05 0.44 -0.75 4.34 3.92 2jyaA17 ALA 63 HB3 -0.15 0.02 0.07 -0.04 1.41 1.31 2jyaA17 TYR 64 H -0.19 0.26 -0.48 -0.55 8.29 7.33 2jyaA17 TYR 64 HA -0.11 0.06 0.49 -0.75 4.56 4.25 2jyaA17 TYR 64 HB2 -0.24 0.06 0.11 -0.04 3.06 2.94 2jyaA17 TYR 64 HB3 -0.22 0.11 0.13 -0.04 2.98 2.97 2jyaA17 TYR 64 HD2 0.02 0.02 -0.08 -0.04 7.15 7.07 2jyaA17 TYR 64 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.80 2jyaA17 ALA 65 H -0.07 0.47 -0.08 -0.55 8.40 8.17 2jyaA17 ALA 65 HA -0.23 -0.02 0.37 -0.75 4.34 3.70 2jyaA17 ALA 65 HB3 -0.10 0.06 0.06 -0.04 1.41 1.39 2jyaA17 GLN 66 H -0.18 0.57 -0.19 -0.55 8.47 8.13 2jyaA17 GLN 66 HA -0.03 0.06 0.26 -0.75 4.36 3.89 2jyaA17 GLN 66 HB2 -0.10 0.03 0.09 -0.04 2.15 2.13 2jyaA17 GLN 66 HB3 -0.03 -0.03 -0.04 -0.04 2.02 1.88 2jyaA17 GLN 66 HG2 0.14 -0.02 -0.02 -0.04 2.40 2.46 2jyaA17 GLN 66 HG3 -0.10 0.11 0.04 -0.04 2.39 2.41 2jyaA17 GLN 66 HE21 -0.27 0.06 -0.41 -0.04 6.97 6.30 2jyaA17 GLN 66 HE22 -0.04 -0.06 -0.13 -0.04 7.69 7.42 2jyaA17 ARG 67 H -0.14 0.37 -0.28 -0.55 8.46 7.86 2jyaA17 ARG 67 HA -0.09 -0.01 0.46 -0.75 4.34 3.95 2jyaA17 ARG 67 HB2 -0.10 0.04 0.18 -0.04 1.90 1.97 2jyaA17 ARG 67 HB3 -0.22 0.20 0.19 -0.04 1.80 1.94 2jyaA17 ARG 67 HG2 -0.13 0.01 -0.17 -0.04 1.67 1.33 2jyaA17 ARG 67 HG3 -0.07 -0.05 0.05 -0.04 1.67 1.56 2jyaA17 ARG 67 HD2 -0.04 -0.03 0.00 -0.04 3.22 3.12 2jyaA17 ARG 67 HD3 -0.09 -0.00 0.00 -0.04 3.22 3.09 2jyaA17 LYS 68 H -0.25 0.32 -0.40 -0.55 8.42 7.54 2jyaA17 LYS 68 HA -0.16 0.07 0.60 -0.75 4.32 4.07 2jyaA17 LYS 68 HB2 -0.32 0.09 0.16 -0.04 1.87 1.76 2jyaA17 LYS 68 HB3 -0.22 -0.06 0.06 -0.04 1.79 1.53 2jyaA17 LYS 68 HG2 -0.69 0.16 -0.02 -0.04 1.46 0.87 2jyaA17 LYS 68 HG3 -0.65 -0.10 -0.04 -0.04 1.46 0.62 2jyaA17 LYS 68 HD2 -0.16 -0.02 0.02 -0.04 1.69 1.48 2jyaA17 LYS 68 HD3 -0.20 0.07 -0.04 -0.04 1.68 1.47 2jyaA17 LYS 68 HE2 -0.28 0.01 -0.05 -0.04 2.99 2.63 2jyaA17 LYS 68 HE3 -0.16 -0.07 -0.03 -0.04 2.99 2.70 2jyaA17 GLY 69 H -0.11 0.23 -0.26 -0.55 8.43 7.75 2jyaA17 GLY 69 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 2jyaA17 GLY 69 HA3 -0.05 0.10 0.70 -0.51 4.01 4.25 2jyaA17 ILE 70 H -0.12 0.21 -0.16 -0.55 8.25 7.63 2jyaA17 ILE 70 HA -0.05 0.13 0.52 -0.75 4.18 4.02 2jyaA17 ILE 70 HB -0.16 -0.15 0.12 -0.04 1.89 1.65 2jyaA17 ILE 70 HG12 -0.20 0.06 -0.07 -0.04 1.49 1.23 2jyaA17 ILE 70 HG13 -0.24 0.01 -0.03 -0.04 1.21 0.91 2jyaA17 ILE 70 HG23 -0.10 0.04 -0.24 -0.04 0.93 0.59 2jyaA17 ILE 70 HD13 -0.78 -0.03 -0.08 -0.04 0.88 -0.06 2jyaA17 GLU 71 H 0.01 0.25 0.33 -0.55 8.60 8.65 2jyaA17 GLU 71 HA 0.06 0.03 0.57 -0.75 4.29 4.19 2jyaA17 GLU 71 HB2 -0.02 -0.03 0.02 -0.04 2.09 2.02 2jyaA17 GLU 71 HB3 -0.00 0.04 0.15 -0.04 1.99 2.14 2jyaA17 GLU 71 HG2 0.01 0.16 0.20 -0.04 2.34 2.68 2jyaA17 GLU 71 HG3 0.03 -0.13 0.07 -0.04 2.34 2.27 2jyaA17 TYR 72 H -0.11 0.18 0.19 -0.55 8.29 8.00 2jyaA17 TYR 72 HA 0.04 0.24 1.01 -0.75 4.56 5.09 2jyaA17 TYR 72 HB2 0.05 0.01 -0.10 -0.04 3.06 2.98 2jyaA17 TYR 72 HB3 0.01 0.07 -0.23 -0.04 2.98 2.79 2jyaA17 TYR 72 HD2 0.00 0.07 -0.15 -0.04 7.15 7.03 2jyaA17 TYR 72 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 2jyaA17 ARG 73 H 0.15 0.69 0.34 -0.55 8.46 9.09 2jyaA17 ARG 73 HA -0.04 0.12 0.87 -0.75 4.34 4.54 2jyaA17 ARG 73 HB2 0.01 0.01 -0.02 -0.04 1.90 1.87 2jyaA17 ARG 73 HB3 0.07 -0.00 0.10 -0.04 1.80 1.93 2jyaA17 ARG 73 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.59 2jyaA17 ARG 73 HG3 0.06 0.02 -0.29 -0.04 1.67 1.42 2jyaA17 ARG 73 HD2 0.01 -0.06 0.13 -0.04 3.22 3.26 2jyaA17 ARG 73 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.21 2jyaA17 VAL 74 H 0.08 0.18 0.15 -0.55 8.24 8.10 2jyaA17 VAL 74 HA 0.25 0.22 0.98 -0.75 4.13 4.82 2jyaA17 VAL 74 HB 0.14 -0.01 0.08 -0.04 2.12 2.29 2jyaA17 VAL 74 HG13 0.26 -0.00 -0.17 -0.04 0.97 1.02 2jyaA17 VAL 74 HG23 0.27 -0.01 -0.09 -0.04 0.95 1.08 2jyaA17 ILE 75 H 0.25 0.77 0.34 -0.55 8.25 9.07 2jyaA17 ILE 75 HA 0.11 0.09 0.86 -0.75 4.18 4.48 2jyaA17 ILE 75 HB 0.13 -0.02 0.11 -0.04 1.89 2.07 2jyaA17 ILE 75 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.41 2jyaA17 ILE 75 HG13 0.06 0.04 -0.12 -0.04 1.21 1.15 2jyaA17 ILE 75 HG23 0.04 0.04 -0.07 -0.04 0.93 0.89 2jyaA17 ILE 75 HD13 0.11 -0.04 -0.23 -0.04 0.88 0.67 2jyaA17 LEU 76 H 0.10 0.12 0.10 -0.55 8.37 8.15 2jyaA17 LEU 76 HA 0.20 0.06 0.44 -0.75 4.35 4.30 2jyaA17 LEU 76 HB2 0.07 -0.02 0.13 -0.04 1.64 1.78 2jyaA17 LEU 76 HB3 0.08 0.05 0.06 -0.04 1.64 1.79 2jyaA17 LEU 76 HG 0.10 -0.01 0.05 -0.04 1.64 1.74 2jyaA17 LEU 76 HD13 0.07 -0.00 0.02 -0.04 0.93 0.98 2jyaA17 LEU 76 HD23 0.19 0.00 -0.02 -0.04 0.89 1.02 2jyaA17 PRO 77 HA -0.08 0.13 0.51 -0.51 4.44 4.49 2jyaA17 PRO 77 HB2 -0.25 -0.06 0.10 -0.04 2.28 2.03 2jyaA17 PRO 77 HB3 -0.45 0.02 0.21 -0.04 2.02 1.76 2jyaA17 PRO 77 HG2 -0.13 -0.03 -0.34 -0.04 2.03 1.49 2jyaA17 PRO 77 HG3 -0.74 0.08 -0.02 -0.04 2.03 1.31 2jyaA17 PRO 77 HD2 0.10 0.04 0.17 -0.04 3.68 3.95 2jyaA17 PRO 77 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 2jyaA17 LYS 78 H -0.08 0.26 0.14 -0.55 8.42 8.19 2jyaA17 LYS 78 HA -0.02 0.10 0.40 -0.75 4.32 4.05 2jyaA17 LYS 78 HB2 -0.03 0.03 0.07 -0.04 1.87 1.90 2jyaA17 LYS 78 HB3 -0.03 0.00 0.10 -0.04 1.79 1.83 2jyaA17 LYS 78 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.32 2jyaA17 LYS 78 HG3 -0.08 0.05 0.08 -0.04 1.46 1.47 2jyaA17 LYS 78 HD2 -0.07 0.08 -0.05 -0.04 1.69 1.60 2jyaA17 LYS 78 HD3 -0.06 -0.01 -0.20 -0.04 1.68 1.37 2jyaA17 LYS 78 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.83 2jyaA17 LYS 78 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2jyaA17 GLU 79 H -0.08 0.09 -0.39 -0.55 8.60 7.67 2jyaA17 GLU 79 HA -0.00 0.18 0.67 -0.75 4.29 4.38 2jyaA17 GLU 79 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 2jyaA17 GLU 79 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.92 2jyaA17 GLU 79 HG2 -0.08 -0.05 -0.03 -0.04 2.34 2.14 2jyaA17 GLU 79 HG3 -0.05 0.03 0.04 -0.04 2.34 2.33 2jyaA17 ALA 80 H 0.01 0.36 -0.37 -0.55 8.40 7.85 2jyaA17 ALA 80 HA 0.10 0.04 0.23 -0.75 4.34 3.96 2jyaA17 ALA 80 HB3 0.07 0.04 0.04 -0.04 1.41 1.52