============================================================================= 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 3.154 -5.240 -4.118 -99.200 -91.000 TRP 23 1.040 9.250 1.357 -2.029 -99.200 -91.000 TRP6 23 1.020 9.507 -0.502 -0.598 -99.200 -91.000 PHE 27 1.000 -6.309 0.764 -0.360 -99.200 -91.000 TYR 41 0.840 -27.958 2.342 -4.516 -99.200 -91.000 PHE 55 1.000 1.576 6.390 -1.546 -99.200 -91.000 TYR 64 0.840 -4.530 5.716 1.426 -99.200 -91.000 TYR 72 0.840 1.393 -1.188 8.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyaA10 MET 1 H 0.05 0.00 0.01 -0.55 8.47 7.97 2jyaA10 MET 1 HA 0.08 -0.11 0.21 -0.75 4.52 3.94 2jyaA10 MET 1 HB2 0.08 -0.08 -0.01 -0.04 2.15 2.10 2jyaA10 MET 1 HB3 0.15 0.22 -0.02 -0.04 2.03 2.33 2jyaA10 MET 1 HG2 0.10 -0.00 -0.18 -0.04 2.63 2.51 2jyaA10 MET 1 HG3 0.08 -0.03 -0.10 -0.04 2.56 2.46 2jyaA10 MET 1 HE3 0.04 0.01 -0.02 -0.04 2.10 2.09 2jyaA10 SER 2 H 0.10 0.10 0.13 -0.55 8.46 8.25 2jyaA10 SER 2 HA 0.10 0.52 0.96 -0.75 4.49 5.32 2jyaA10 SER 2 HB2 0.06 -0.03 -0.09 -0.04 3.95 3.85 2jyaA10 SER 2 HB3 0.08 -0.06 0.06 -0.04 3.93 3.97 2jyaA10 ALA 3 H 0.17 0.72 0.33 -0.55 8.40 9.07 2jyaA10 ALA 3 HA 0.28 0.16 0.98 -0.75 4.34 5.01 2jyaA10 ALA 3 HB3 0.19 -0.00 -0.05 -0.04 1.41 1.50 2jyaA10 LYS 4 H 0.25 0.83 0.38 -0.55 8.42 9.32 2jyaA10 LYS 4 HA 0.22 0.18 1.00 -0.75 4.32 4.96 2jyaA10 LYS 4 HB2 0.19 0.00 0.01 -0.04 1.87 2.04 2jyaA10 LYS 4 HB3 0.12 -0.01 0.03 -0.04 1.79 1.89 2jyaA10 LYS 4 HG2 0.18 0.08 0.09 -0.04 1.46 1.77 2jyaA10 LYS 4 HG3 0.39 -0.12 0.23 -0.04 1.46 1.92 2jyaA10 LYS 4 HD2 0.11 -0.02 -0.02 -0.04 1.69 1.71 2jyaA10 LYS 4 HD3 -0.18 -0.01 -0.04 -0.04 1.68 1.41 2jyaA10 LYS 4 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 2jyaA10 LYS 4 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.85 2jyaA10 ILE 5 H 0.28 0.64 0.31 -0.55 8.25 8.92 2jyaA10 ILE 5 HA 0.24 0.30 1.07 -0.75 4.18 5.04 2jyaA10 ILE 5 HB 0.22 -0.07 0.15 -0.04 1.89 2.15 2jyaA10 ILE 5 HG12 -0.04 -0.10 -0.20 -0.04 1.49 1.10 2jyaA10 ILE 5 HG13 0.10 0.07 -0.21 -0.04 1.21 1.13 2jyaA10 ILE 5 HG23 0.19 -0.01 -0.07 -0.04 0.93 1.00 2jyaA10 ILE 5 HD13 0.18 -0.01 -0.32 -0.04 0.88 0.69 2jyaA10 TYR 6 H 0.10 0.65 0.36 -0.55 8.29 8.84 2jyaA10 TYR 6 HA 0.24 0.38 0.68 -0.75 4.56 5.11 2jyaA10 TYR 6 HB2 0.02 -0.06 -0.01 -0.04 3.06 2.97 2jyaA10 TYR 6 HB3 0.10 0.06 -0.18 -0.04 2.98 2.92 2jyaA10 TYR 6 HD2 0.05 -0.07 -0.35 -0.04 7.15 6.74 2jyaA10 TYR 6 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 2jyaA10 ARG 7 H -0.11 0.24 -0.01 -0.55 8.46 8.02 2jyaA10 ARG 7 HA -0.38 0.25 0.80 -0.75 4.34 4.25 2jyaA10 ARG 7 HB2 -2.18 -0.03 -0.17 -0.04 1.90 -0.52 2jyaA10 ARG 7 HB3 -0.99 -0.11 0.10 -0.04 1.80 0.76 2jyaA10 ARG 7 HG2 -0.45 0.00 -0.30 -0.04 1.67 0.88 2jyaA10 ARG 7 HG3 -0.60 0.10 -0.64 -0.04 1.67 0.48 2jyaA10 ARG 7 HD2 -1.80 -0.04 -0.14 -0.04 3.22 1.20 2jyaA10 ARG 7 HD3 -0.63 -0.08 -0.11 -0.04 3.22 2.36 2jyaA10 PRO 8 HA 0.04 0.03 0.48 -0.51 4.44 4.48 2jyaA10 PRO 8 HB2 0.06 -0.07 0.09 -0.04 2.28 2.33 2jyaA10 PRO 8 HB3 0.23 0.03 0.09 -0.04 2.02 2.33 2jyaA10 PRO 8 HG2 0.00 0.19 0.03 -0.04 2.03 2.21 2jyaA10 PRO 8 HG3 0.17 0.04 0.07 -0.04 2.03 2.27 2jyaA10 PRO 8 HD2 -0.16 0.30 0.22 -0.04 3.68 4.00 2jyaA10 PRO 8 HD3 -0.25 0.09 0.02 -0.04 3.65 3.47 2jyaA10 ALA 9 H -0.02 0.15 0.19 -0.55 8.40 8.18 2jyaA10 ALA 9 HA -0.05 0.10 0.52 -0.75 4.34 4.15 2jyaA10 ALA 9 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2jyaA10 LYS 10 H -0.00 0.02 -0.38 -0.55 8.42 7.50 2jyaA10 LYS 10 HA -0.01 0.13 0.84 -0.75 4.32 4.52 2jyaA10 LYS 10 HB2 -0.00 0.06 -0.01 -0.04 1.87 1.88 2jyaA10 LYS 10 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 2jyaA10 LYS 10 HG2 0.01 -0.10 0.05 -0.04 1.46 1.37 2jyaA10 LYS 10 HG3 0.03 0.03 0.13 -0.04 1.46 1.61 2jyaA10 LYS 10 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2jyaA10 LYS 10 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2jyaA10 LYS 10 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 2jyaA10 LYS 10 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2jyaA10 THR 11 H -0.02 0.05 0.13 -0.55 8.28 7.88 2jyaA10 THR 11 HA -0.01 0.11 0.34 -0.75 4.39 4.07 2jyaA10 THR 11 HB -0.03 -0.00 -0.03 -0.04 4.32 4.21 2jyaA10 THR 11 HG23 -0.05 0.02 0.01 -0.04 1.22 1.16 2jyaA10 ALA 12 H -0.02 0.12 0.25 -0.55 8.40 8.20 2jyaA10 ALA 12 HA -0.02 0.06 0.37 -0.75 4.34 4.00 2jyaA10 ALA 12 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 2jyaA10 MET 13 H -0.02 0.29 0.01 -0.55 8.47 8.21 2jyaA10 MET 13 HA -0.02 0.09 0.50 -0.75 4.52 4.34 2jyaA10 MET 13 HB2 -0.02 0.25 -0.28 -0.04 2.15 2.06 2jyaA10 MET 13 HB3 -0.02 -0.10 -0.19 -0.04 2.03 1.69 2jyaA10 MET 13 HG2 -0.03 -0.07 -0.23 -0.04 2.63 2.26 2jyaA10 MET 13 HG3 -0.03 -0.03 -0.18 -0.04 2.56 2.28 2jyaA10 MET 13 HE3 -0.03 -0.02 -0.09 -0.04 2.10 1.91 2jyaA10 GLN 14 H -0.01 0.16 0.02 -0.55 8.47 8.10 2jyaA10 GLN 14 HA -0.01 0.17 0.82 -0.75 4.36 4.59 2jyaA10 GLN 14 HB2 -0.01 -0.01 0.16 -0.04 2.15 2.25 2jyaA10 GLN 14 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 2jyaA10 GLN 14 HG2 -0.01 0.08 -0.45 -0.04 2.40 1.98 2jyaA10 GLN 14 HG3 -0.01 -0.02 -0.05 -0.04 2.39 2.27 2jyaA10 GLN 14 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 2jyaA10 GLN 14 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 2jyaA10 SER 15 H -0.01 0.52 0.08 -0.55 8.46 8.51 2jyaA10 SER 15 HA -0.00 0.09 0.26 -0.75 4.49 4.07 2jyaA10 SER 15 HB2 -0.01 0.28 0.16 -0.04 3.95 4.34 2jyaA10 SER 15 HB3 -0.01 -0.07 -0.05 -0.04 3.93 3.76 2jyaA10 GLY 16 H -0.00 0.17 0.14 -0.55 8.43 8.19 2jyaA10 GLY 16 HA2 0.00 0.17 0.59 -0.51 4.01 4.27 2jyaA10 GLY 16 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 2jyaA10 THR 17 H 0.00 0.01 -0.07 -0.55 8.28 7.67 2jyaA10 THR 17 HA 0.01 0.16 0.56 -0.75 4.39 4.36 2jyaA10 THR 17 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 2jyaA10 THR 17 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.06 2jyaA10 ALA 18 H 0.00 0.01 -0.64 -0.55 8.40 7.23 2jyaA10 ALA 18 HA 0.00 0.13 0.65 -0.75 4.34 4.37 2jyaA10 ALA 18 HB3 -0.01 -0.01 -0.19 -0.04 1.41 1.17 2jyaA10 LYS 19 H 0.02 0.13 -0.02 -0.55 8.42 8.00 2jyaA10 LYS 19 HA 0.01 0.07 0.50 -0.75 4.32 4.14 2jyaA10 LYS 19 HB2 0.02 0.03 0.02 -0.04 1.87 1.91 2jyaA10 LYS 19 HB3 0.01 -0.00 0.05 -0.04 1.79 1.80 2jyaA10 LYS 19 HG2 0.04 -0.01 0.00 -0.04 1.46 1.45 2jyaA10 LYS 19 HG3 0.06 0.03 0.07 -0.04 1.46 1.58 2jyaA10 LYS 19 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 2jyaA10 LYS 19 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2jyaA10 LYS 19 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 2jyaA10 LYS 19 HE3 0.01 -0.05 0.07 -0.04 2.99 2.98 2jyaA10 THR 20 H -0.01 0.12 0.14 -0.55 8.28 7.98 2jyaA10 THR 20 HA -0.02 0.32 0.35 -0.75 4.39 4.29 2jyaA10 THR 20 HB -0.02 -0.02 0.07 -0.04 4.32 4.31 2jyaA10 THR 20 HG23 -0.01 0.03 0.11 -0.04 1.22 1.31 2jyaA10 ASN 21 H -0.04 0.09 -0.23 -0.55 8.53 7.80 2jyaA10 ASN 21 HA -0.06 0.07 0.61 -0.75 4.76 4.62 2jyaA10 ASN 21 HB2 -0.09 -0.08 0.02 -0.04 2.88 2.69 2jyaA10 ASN 21 HB3 -0.14 0.12 -0.11 -0.04 2.79 2.62 2jyaA10 ASN 21 HD21 -0.05 -0.02 0.05 -0.04 7.03 6.96 2jyaA10 ASN 21 HD22 -0.04 0.18 -0.28 -0.04 7.74 7.56 2jyaA10 VAL 22 H -0.08 0.18 0.02 -0.55 8.24 7.82 2jyaA10 VAL 22 HA 0.01 0.16 0.75 -0.75 4.13 4.29 2jyaA10 VAL 22 HB -0.01 0.07 -0.15 -0.04 2.12 2.00 2jyaA10 VAL 22 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 2jyaA10 VAL 22 HG23 0.06 0.02 -0.09 -0.04 0.95 0.89 2jyaA10 TRP 23 H 0.29 0.41 0.17 -0.55 7.97 8.29 2jyaA10 TRP 23 HA -0.07 0.13 0.70 -0.75 4.62 4.62 2jyaA10 TRP 23 HB2 0.05 0.10 -0.07 -0.04 3.23 3.26 2jyaA10 TRP 23 HB3 0.01 0.01 -0.15 -0.04 3.23 3.05 2jyaA10 TRP 23 HD1 0.02 0.24 -0.20 -0.04 7.22 7.23 2jyaA10 TRP 23 HE1 0.01 0.08 0.04 -0.04 10.20 10.29 2jyaA10 TRP 23 HE3 0.01 0.13 -0.27 -0.04 7.59 7.42 2jyaA10 TRP 23 HZ2 0.02 0.05 -0.02 -0.04 7.44 7.45 2jyaA10 TRP 23 HZ3 0.06 0.15 -0.18 -0.04 7.13 7.12 2jyaA10 TRP 23 HH2 0.04 0.02 -0.05 -0.04 7.19 7.16 2jyaA10 VAL 24 H -0.23 0.52 0.46 -0.55 8.24 8.44 2jyaA10 VAL 24 HA -0.07 0.22 0.94 -0.75 4.13 4.46 2jyaA10 VAL 24 HB -0.93 -0.04 0.10 -0.04 2.12 1.21 2jyaA10 VAL 24 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.67 2jyaA10 VAL 24 HG23 -0.14 0.04 -0.04 -0.04 0.95 0.77 2jyaA10 LEU 25 H 0.04 0.66 0.34 -0.55 8.37 8.86 2jyaA10 LEU 25 HA 0.17 0.31 1.00 -0.75 4.35 5.07 2jyaA10 LEU 25 HB2 0.24 -0.08 0.02 -0.04 1.64 1.78 2jyaA10 LEU 25 HB3 0.26 -0.04 0.24 -0.04 1.64 2.05 2jyaA10 LEU 25 HG 0.44 -0.02 -0.29 -0.04 1.64 1.74 2jyaA10 LEU 25 HD13 0.16 0.02 -0.19 -0.04 0.93 0.88 2jyaA10 LEU 25 HD23 0.12 -0.01 0.00 -0.04 0.89 0.96 2jyaA10 GLU 26 H 0.26 0.56 0.25 -0.55 8.60 9.13 2jyaA10 GLU 26 HA 0.05 0.42 1.07 -0.75 4.29 5.08 2jyaA10 GLU 26 HB2 0.31 -0.02 0.11 -0.04 2.09 2.45 2jyaA10 GLU 26 HB3 0.11 0.01 -0.03 -0.04 1.99 2.04 2jyaA10 GLU 26 HG2 0.03 0.11 -0.18 -0.04 2.34 2.26 2jyaA10 GLU 26 HG3 0.15 -0.08 -0.14 -0.04 2.34 2.22 2jyaA10 PHE 27 H -0.24 0.47 0.21 -0.55 8.34 8.22 2jyaA10 PHE 27 HA 0.10 0.21 0.77 -0.75 4.62 4.94 2jyaA10 PHE 27 HB2 0.10 0.10 -0.23 -0.04 3.15 3.08 2jyaA10 PHE 27 HB3 0.13 -0.03 -0.17 -0.04 3.06 2.95 2jyaA10 PHE 27 HD2 0.10 0.09 -0.46 -0.04 7.28 6.97 2jyaA10 PHE 27 HE2 0.05 -0.05 -0.09 -0.04 7.38 7.24 2jyaA10 PHE 27 HZ 0.17 -0.00 -0.09 -0.04 7.32 7.36 2jyaA10 ASP 28 H 0.20 0.40 0.10 -0.55 8.40 8.55 2jyaA10 ASP 28 HA 0.05 0.13 0.69 -0.75 4.63 4.75 2jyaA10 ASP 28 HB2 0.09 0.01 0.17 -0.04 2.71 2.94 2jyaA10 ASP 28 HB3 0.13 -0.17 0.19 -0.04 2.70 2.80 2jyaA10 ALA 29 H -0.00 0.55 0.38 -0.55 8.40 8.78 2jyaA10 ALA 29 HA 0.37 -0.05 0.36 -0.75 4.34 4.27 2jyaA10 ALA 29 HB3 -0.01 -0.04 0.10 -0.04 1.41 1.42 2jyaA10 GLU 30 H 0.29 0.09 0.16 -0.55 8.60 8.59 2jyaA10 GLU 30 HA 0.09 0.12 0.28 -0.75 4.29 4.03 2jyaA10 GLU 30 HB2 0.05 0.03 0.13 -0.04 2.09 2.26 2jyaA10 GLU 30 HB3 0.08 0.02 0.09 -0.04 1.99 2.15 2jyaA10 GLU 30 HG2 0.06 0.02 -0.18 -0.04 2.34 2.19 2jyaA10 GLU 30 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 2jyaA10 VAL 31 H 0.10 -0.08 -0.83 -0.55 8.24 6.88 2jyaA10 VAL 31 HA 0.05 0.13 0.60 -0.75 4.13 4.15 2jyaA10 VAL 31 HB 0.07 -0.09 0.01 -0.04 2.12 2.07 2jyaA10 VAL 31 HG13 0.05 -0.04 -0.03 -0.04 0.97 0.92 2jyaA10 VAL 31 HG23 0.03 0.05 -0.04 -0.04 0.95 0.94 2jyaA10 PRO 32 HA 0.03 0.32 0.68 -0.51 4.44 4.96 2jyaA10 PRO 32 HB2 0.03 -0.19 0.24 -0.04 2.28 2.32 2jyaA10 PRO 32 HB3 0.03 0.07 0.15 -0.04 2.02 2.24 2jyaA10 PRO 32 HG2 0.02 -0.10 0.06 -0.04 2.03 1.97 2jyaA10 PRO 32 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 2jyaA10 PRO 32 HD2 0.02 0.10 0.22 -0.04 3.68 3.99 2jyaA10 PRO 32 HD3 0.03 0.24 0.24 -0.04 3.65 4.11 2jyaA10 ARG 33 H 0.04 0.10 0.16 -0.55 8.46 8.20 2jyaA10 ARG 33 HA 0.04 0.24 0.48 -0.75 4.34 4.35 2jyaA10 ARG 33 HB2 0.07 -0.12 0.08 -0.04 1.90 1.89 2jyaA10 ARG 33 HB3 0.04 0.10 0.04 -0.04 1.80 1.94 2jyaA10 ARG 33 HG2 0.06 -0.04 0.05 -0.04 1.67 1.70 2jyaA10 ARG 33 HG3 0.11 -0.02 -0.22 -0.04 1.67 1.51 2jyaA10 ARG 33 HD2 0.06 -0.00 -0.03 -0.04 3.22 3.20 2jyaA10 ARG 33 HD3 0.04 0.02 -0.02 -0.04 3.22 3.23 2jyaA10 LYS 34 H 0.03 0.03 -0.37 -0.55 8.42 7.55 2jyaA10 LYS 34 HA -0.03 0.08 0.63 -0.75 4.32 4.24 2jyaA10 LYS 34 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 2jyaA10 LYS 34 HB3 -0.07 0.03 0.07 -0.04 1.79 1.78 2jyaA10 LYS 34 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 2jyaA10 LYS 34 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2jyaA10 LYS 34 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2jyaA10 LYS 34 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.69 2jyaA10 LYS 34 HE2 -0.27 0.04 0.01 -0.04 2.99 2.73 2jyaA10 LYS 34 HE3 -0.56 0.01 0.01 -0.04 2.99 2.41 2jyaA10 ILE 35 H 0.01 0.31 0.02 -0.55 8.25 8.04 2jyaA10 ILE 35 HA -0.00 0.16 0.56 -0.75 4.18 4.14 2jyaA10 ILE 35 HB 0.02 -0.20 0.10 -0.04 1.89 1.77 2jyaA10 ILE 35 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.33 2jyaA10 ILE 35 HG13 0.04 0.21 -0.20 -0.04 1.21 1.22 2jyaA10 ILE 35 HG23 0.02 0.05 -0.16 -0.04 0.93 0.79 2jyaA10 ILE 35 HD13 0.04 -0.04 -0.31 -0.04 0.88 0.53 2jyaA10 ASP 36 H 0.01 0.11 0.06 -0.55 8.40 8.03 2jyaA10 ASP 36 HA -0.01 0.17 0.58 -0.75 4.63 4.62 2jyaA10 ASP 36 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 2jyaA10 ASP 36 HB3 0.01 -0.05 0.06 -0.04 2.70 2.67 2jyaA10 PRO 37 HA 0.12 0.16 0.01 -0.51 4.44 4.22 2jyaA10 PRO 37 HB2 0.13 0.05 0.07 -0.04 2.28 2.49 2jyaA10 PRO 37 HB3 0.14 0.05 0.11 -0.04 2.02 2.28 2jyaA10 PRO 37 HG2 0.03 -0.01 0.01 -0.04 2.03 2.02 2jyaA10 PRO 37 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2jyaA10 PRO 37 HD2 -0.00 0.01 0.21 -0.04 3.68 3.85 2jyaA10 PRO 37 HD3 -0.04 0.29 0.27 -0.04 3.65 4.13 2jyaA10 ILE 38 H 0.03 -0.00 -0.57 -0.55 8.25 7.15 2jyaA10 ILE 38 HA 0.03 0.10 0.56 -0.75 4.18 4.11 2jyaA10 ILE 38 HB 0.02 -0.06 0.03 -0.04 1.89 1.84 2jyaA10 ILE 38 HG12 0.02 0.04 0.02 -0.04 1.49 1.53 2jyaA10 ILE 38 HG13 0.02 -0.05 -0.00 -0.04 1.21 1.14 2jyaA10 ILE 38 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 2jyaA10 ILE 38 HD13 0.01 0.00 0.00 -0.04 0.88 0.85 2jyaA10 MET 39 H 0.03 0.34 -0.08 -0.55 8.47 8.21 2jyaA10 MET 39 HA 0.02 0.14 0.55 -0.75 4.52 4.47 2jyaA10 MET 39 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 2jyaA10 MET 39 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.96 2jyaA10 MET 39 HG2 0.02 -0.03 0.07 -0.04 2.63 2.65 2jyaA10 MET 39 HG3 0.02 0.05 -0.13 -0.04 2.56 2.46 2jyaA10 MET 39 HE3 0.01 -0.02 0.02 -0.04 2.10 2.08 2jyaA10 GLY 40 H 0.05 0.19 -0.41 -0.55 8.43 7.72 2jyaA10 GLY 40 HA2 0.04 0.12 0.33 -0.51 4.01 3.99 2jyaA10 GLY 40 HA3 0.06 -0.04 0.30 -0.51 4.01 3.82 2jyaA10 TYR 41 H 0.12 0.18 0.19 -0.55 8.29 8.24 2jyaA10 TYR 41 HA 0.01 0.02 0.34 -0.75 4.56 4.17 2jyaA10 TYR 41 HB2 0.01 -0.01 -0.04 -0.04 3.06 2.97 2jyaA10 TYR 41 HB3 0.01 0.11 0.18 -0.04 2.98 3.24 2jyaA10 TYR 41 HD2 0.01 0.01 0.06 -0.04 7.15 7.19 2jyaA10 TYR 41 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 2jyaA10 THR 42 H -0.00 0.33 -0.10 -0.55 8.28 7.95 2jyaA10 THR 42 HA -0.13 0.09 0.41 -0.75 4.39 4.01 2jyaA10 THR 42 HB -0.04 0.26 -0.22 -0.04 4.32 4.28 2jyaA10 THR 42 HG23 0.01 -0.08 -0.21 -0.04 1.22 0.90 2jyaA10 SER 43 H -0.03 0.14 0.06 -0.55 8.46 8.08 2jyaA10 SER 43 HA -0.02 0.09 0.48 -0.75 4.49 4.29 2jyaA10 SER 43 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 2jyaA10 SER 43 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2jyaA10 SER 44 H -0.00 0.06 -0.20 -0.55 8.46 7.77 2jyaA10 SER 44 HA 0.01 0.06 0.59 -0.75 4.49 4.39 2jyaA10 SER 44 HB2 0.01 -0.01 0.02 -0.04 3.95 3.92 2jyaA10 SER 44 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.86 2jyaA10 SER 45 H 0.01 0.22 -0.02 -0.55 8.46 8.13 2jyaA10 SER 45 HA 0.04 0.02 0.71 -0.75 4.49 4.50 2jyaA10 SER 45 HB2 0.01 0.24 -0.21 -0.04 3.95 3.95 2jyaA10 SER 45 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 2jyaA10 ASP 46 H 0.03 0.15 0.03 -0.55 8.40 8.06 2jyaA10 ASP 46 HA 0.02 0.08 0.64 -0.75 4.63 4.62 2jyaA10 ASP 46 HB2 0.01 0.01 0.02 -0.04 2.71 2.72 2jyaA10 ASP 46 HB3 0.02 0.06 -0.05 -0.04 2.70 2.68 2jyaA10 MET 47 H 0.02 0.10 0.10 -0.55 8.47 8.14 2jyaA10 MET 47 HA 0.02 0.05 0.38 -0.75 4.52 4.22 2jyaA10 MET 47 HB2 0.02 -0.02 0.17 -0.04 2.15 2.28 2jyaA10 MET 47 HB3 0.02 0.03 0.05 -0.04 2.03 2.09 2jyaA10 MET 47 HG2 0.01 0.01 0.06 -0.04 2.63 2.67 2jyaA10 MET 47 HG3 0.02 0.03 0.05 -0.04 2.56 2.62 2jyaA10 MET 47 HE3 0.01 0.01 0.05 -0.04 2.10 2.12 2jyaA10 LYS 48 H 0.02 0.09 -0.03 -0.55 8.42 7.94 2jyaA10 LYS 48 HA 0.02 0.08 0.28 -0.75 4.32 3.95 2jyaA10 LYS 48 HB2 0.04 0.26 0.19 -0.04 1.87 2.32 2jyaA10 LYS 48 HB3 0.04 0.20 0.11 -0.04 1.79 2.09 2jyaA10 LYS 48 HG2 0.03 -0.07 -0.05 -0.04 1.46 1.33 2jyaA10 LYS 48 HG3 0.05 0.05 -0.09 -0.04 1.46 1.43 2jyaA10 LYS 48 HD2 0.03 0.06 -0.18 -0.04 1.69 1.56 2jyaA10 LYS 48 HD3 0.02 -0.22 -0.13 -0.04 1.68 1.31 2jyaA10 LYS 48 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2jyaA10 LYS 48 HE3 0.03 -0.03 0.00 -0.04 2.99 2.94 2jyaA10 GLN 49 H 0.00 0.14 0.08 -0.55 8.47 8.14 2jyaA10 GLN 49 HA -0.01 0.17 0.75 -0.75 4.36 4.51 2jyaA10 GLN 49 HB2 -0.03 -0.02 0.13 -0.04 2.15 2.19 2jyaA10 GLN 49 HB3 -0.01 0.01 0.05 -0.04 2.02 2.02 2jyaA10 GLN 49 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 2jyaA10 GLN 49 HG3 -0.07 -0.04 -0.22 -0.04 2.39 2.01 2jyaA10 GLN 49 HE21 -0.05 0.03 -0.13 -0.04 6.97 6.77 2jyaA10 GLN 49 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.61 2jyaA10 GLN 50 H -0.05 0.17 0.08 -0.55 8.47 8.13 2jyaA10 GLN 50 HA -0.16 0.33 0.97 -0.75 4.36 4.75 2jyaA10 GLN 50 HB2 -0.03 -0.05 0.16 -0.04 2.15 2.18 2jyaA10 GLN 50 HB3 -0.04 0.01 0.01 -0.04 2.02 1.95 2jyaA10 GLN 50 HG2 0.01 0.02 -0.21 -0.04 2.40 2.18 2jyaA10 GLN 50 HG3 -0.01 -0.03 -0.34 -0.04 2.39 1.97 2jyaA10 GLN 50 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 2jyaA10 GLN 50 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.61 2jyaA10 VAL 51 H -0.39 0.14 0.10 -0.55 8.24 7.54 2jyaA10 VAL 51 HA -0.14 0.12 0.74 -0.75 4.13 4.10 2jyaA10 VAL 51 HB -0.15 0.02 0.09 -0.04 2.12 2.05 2jyaA10 VAL 51 HG13 -0.09 -0.00 0.00 -0.04 0.97 0.84 2jyaA10 VAL 51 HG23 -0.50 0.01 -0.06 -0.04 0.95 0.36 2jyaA10 LYS 52 H -0.11 0.17 0.20 -0.55 8.42 8.13 2jyaA10 LYS 52 HA -0.04 0.49 1.11 -0.75 4.32 5.13 2jyaA10 LYS 52 HB2 -0.03 -0.01 -0.08 -0.04 1.87 1.72 2jyaA10 LYS 52 HB3 -0.01 0.03 -0.15 -0.04 1.79 1.62 2jyaA10 LYS 52 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.40 2jyaA10 LYS 52 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.41 2jyaA10 LYS 52 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 2jyaA10 LYS 52 HD3 -0.03 0.00 -0.08 -0.04 1.68 1.53 2jyaA10 LYS 52 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2jyaA10 LYS 52 HE3 0.04 -0.00 -0.08 -0.04 2.99 2.91 2jyaA10 LEU 53 H 0.02 0.62 0.37 -0.55 8.37 8.82 2jyaA10 LEU 53 HA -0.20 0.14 0.88 -0.75 4.35 4.42 2jyaA10 LEU 53 HB2 0.06 -0.02 0.07 -0.04 1.64 1.71 2jyaA10 LEU 53 HB3 -0.45 0.02 0.03 -0.04 1.64 1.19 2jyaA10 LEU 53 HG 0.13 0.03 -0.14 -0.04 1.64 1.62 2jyaA10 LEU 53 HD13 -0.55 0.00 -0.06 -0.04 0.93 0.28 2jyaA10 LEU 53 HD23 -0.07 0.04 -0.16 -0.04 0.89 0.66 2jyaA10 THR 54 H -0.41 0.19 0.15 -0.55 8.28 7.66 2jyaA10 THR 54 HA -0.12 0.37 0.99 -0.75 4.39 4.87 2jyaA10 THR 54 HB -0.09 0.00 -0.06 -0.04 4.32 4.13 2jyaA10 THR 54 HG23 -0.09 0.01 -0.19 -0.04 1.22 0.91 2jyaA10 PHE 55 H 0.11 0.69 0.28 -0.55 8.34 8.88 2jyaA10 PHE 55 HA 0.01 0.15 0.79 -0.75 4.62 4.82 2jyaA10 PHE 55 HB2 -0.00 0.12 -0.02 -0.04 3.15 3.21 2jyaA10 PHE 55 HB3 -0.03 -0.17 0.07 -0.04 3.06 2.88 2jyaA10 PHE 55 HD2 -0.02 0.01 -0.13 -0.04 7.28 7.09 2jyaA10 PHE 55 HE2 -0.08 0.02 -0.09 -0.04 7.38 7.18 2jyaA10 PHE 55 HZ -0.23 0.01 -0.08 -0.04 7.32 6.99 2jyaA10 GLU 56 H 0.18 0.16 0.17 -0.55 8.60 8.57 2jyaA10 GLU 56 HA 0.17 0.10 0.45 -0.75 4.29 4.25 2jyaA10 GLU 56 HB2 0.06 -0.05 0.11 -0.04 2.09 2.17 2jyaA10 GLU 56 HB3 0.08 0.04 0.10 -0.04 1.99 2.18 2jyaA10 GLU 56 HG2 0.08 -0.03 0.12 -0.04 2.34 2.47 2jyaA10 GLU 56 HG3 0.05 0.04 0.07 -0.04 2.34 2.46 2jyaA10 THR 57 H 0.03 0.06 -0.14 -0.55 8.28 7.67 2jyaA10 THR 57 HA -0.57 0.26 0.81 -0.75 4.39 4.14 2jyaA10 THR 57 HB -0.34 -0.12 0.11 -0.04 4.32 3.93 2jyaA10 THR 57 HG23 -0.05 0.05 -0.14 -0.04 1.22 1.04 2jyaA10 GLN 58 H -1.57 0.26 0.11 -0.55 8.47 6.73 2jyaA10 GLN 58 HA -0.64 0.15 0.48 -0.75 4.36 3.59 2jyaA10 GLN 58 HB2 -1.83 0.10 0.04 -0.04 2.15 0.42 2jyaA10 GLN 58 HB3 -0.78 -0.01 0.09 -0.04 2.02 1.28 2jyaA10 GLN 58 HG2 -0.22 -0.05 -0.07 -0.04 2.40 2.02 2jyaA10 GLN 58 HG3 -0.20 0.07 -0.07 -0.04 2.39 2.15 2jyaA10 GLN 58 HE21 0.01 0.02 -0.07 -0.04 6.97 6.89 2jyaA10 GLN 58 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.59 2jyaA10 GLU 59 H -0.41 0.12 -0.12 -0.55 8.60 7.64 2jyaA10 GLU 59 HA -0.21 0.11 0.25 -0.75 4.29 3.69 2jyaA10 GLU 59 HB2 -0.17 0.03 -0.05 -0.04 2.09 1.86 2jyaA10 GLU 59 HB3 -0.14 0.09 0.02 -0.04 1.99 1.92 2jyaA10 GLU 59 HG2 -0.22 -0.11 0.05 -0.04 2.34 2.02 2jyaA10 GLU 59 HG3 -0.13 0.10 0.01 -0.04 2.34 2.28 2jyaA10 GLN 60 H -0.29 0.07 -0.42 -0.55 8.47 7.29 2jyaA10 GLN 60 HA -0.32 0.11 0.35 -0.75 4.36 3.75 2jyaA10 GLN 60 HB2 -0.29 0.04 0.03 -0.04 2.15 1.88 2jyaA10 GLN 60 HB3 -0.50 0.07 0.02 -0.04 2.02 1.58 2jyaA10 GLN 60 HG2 -0.12 0.08 -0.01 -0.04 2.40 2.32 2jyaA10 GLN 60 HG3 -0.14 -0.10 -0.01 -0.04 2.39 2.10 2jyaA10 GLN 60 HE21 0.09 0.02 0.05 -0.04 6.97 7.10 2jyaA10 GLN 60 HE22 0.05 0.07 0.02 -0.04 7.69 7.79 2jyaA10 ALA 61 H -0.39 0.25 -0.34 -0.55 8.40 7.38 2jyaA10 ALA 61 HA -0.60 0.09 0.37 -0.75 4.34 3.45 2jyaA10 ALA 61 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 2jyaA10 GLU 62 H -0.29 0.54 -0.02 -0.55 8.60 8.29 2jyaA10 GLU 62 HA -0.56 0.09 0.46 -0.75 4.29 3.53 2jyaA10 GLU 62 HB2 -0.92 0.02 -0.03 -0.04 2.09 1.12 2jyaA10 GLU 62 HB3 -0.35 -0.01 -0.00 -0.04 1.99 1.59 2jyaA10 GLU 62 HG2 -0.24 0.07 -0.02 -0.04 2.34 2.10 2jyaA10 GLU 62 HG3 -0.25 0.08 -0.04 -0.04 2.34 2.09 2jyaA10 ALA 63 H -0.28 0.42 -0.19 -0.55 8.40 7.80 2jyaA10 ALA 63 HA -0.17 0.03 0.35 -0.75 4.34 3.79 2jyaA10 ALA 63 HB3 -0.17 0.05 0.07 -0.04 1.41 1.31 2jyaA10 TYR 64 H -0.17 0.24 -0.53 -0.55 8.29 7.28 2jyaA10 TYR 64 HA -0.15 0.06 0.41 -0.75 4.56 4.12 2jyaA10 TYR 64 HB2 -0.20 0.04 0.08 -0.04 3.06 2.94 2jyaA10 TYR 64 HB3 -0.19 0.13 0.10 -0.04 2.98 2.98 2jyaA10 TYR 64 HD2 -0.15 0.01 -0.13 -0.04 7.15 6.84 2jyaA10 TYR 64 HE2 -0.37 -0.01 -0.08 -0.04 6.85 6.35 2jyaA10 ALA 65 H -0.07 0.36 -0.09 -0.55 8.40 8.04 2jyaA10 ALA 65 HA -0.22 -0.02 0.40 -0.75 4.34 3.75 2jyaA10 ALA 65 HB3 -0.14 0.08 0.06 -0.04 1.41 1.37 2jyaA10 GLN 66 H -0.22 0.54 -0.21 -0.55 8.47 8.03 2jyaA10 GLN 66 HA -0.02 0.05 0.28 -0.75 4.36 3.92 2jyaA10 GLN 66 HB2 -0.12 0.07 0.06 -0.04 2.15 2.12 2jyaA10 GLN 66 HB3 -0.04 -0.03 -0.05 -0.04 2.02 1.87 2jyaA10 GLN 66 HG2 0.16 -0.02 -0.03 -0.04 2.40 2.47 2jyaA10 GLN 66 HG3 -0.28 0.20 0.00 -0.04 2.39 2.28 2jyaA10 GLN 66 HE21 -0.24 0.02 -0.66 -0.04 6.97 6.05 2jyaA10 GLN 66 HE22 -0.07 -0.05 -0.14 -0.04 7.69 7.39 2jyaA10 ARG 67 H -0.17 0.40 -0.24 -0.55 8.46 7.90 2jyaA10 ARG 67 HA -0.11 -0.01 0.40 -0.75 4.34 3.87 2jyaA10 ARG 67 HB2 -0.14 -0.01 0.15 -0.04 1.90 1.85 2jyaA10 ARG 67 HB3 -0.29 0.24 0.22 -0.04 1.80 1.93 2jyaA10 ARG 67 HG2 -0.20 0.02 -0.24 -0.04 1.67 1.21 2jyaA10 ARG 67 HG3 -0.11 -0.05 0.03 -0.04 1.67 1.49 2jyaA10 ARG 67 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.04 2jyaA10 ARG 67 HD3 -0.22 0.01 0.00 -0.04 3.22 2.97 2jyaA10 LYS 68 H -0.26 0.32 -0.36 -0.55 8.42 7.56 2jyaA10 LYS 68 HA -0.17 0.05 0.51 -0.75 4.32 3.96 2jyaA10 LYS 68 HB2 -0.28 0.07 0.15 -0.04 1.87 1.77 2jyaA10 LYS 68 HB3 -0.18 -0.04 0.04 -0.04 1.79 1.57 2jyaA10 LYS 68 HG2 -0.75 0.15 -0.01 -0.04 1.46 0.82 2jyaA10 LYS 68 HG3 -0.53 -0.09 -0.03 -0.04 1.46 0.77 2jyaA10 LYS 68 HD2 -0.16 -0.01 0.01 -0.04 1.69 1.49 2jyaA10 LYS 68 HD3 -0.25 0.04 -0.08 -0.04 1.68 1.35 2jyaA10 LYS 68 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.80 2jyaA10 LYS 68 HE3 -0.48 -0.01 -0.05 -0.04 2.99 2.41 2jyaA10 GLY 69 H -0.10 0.30 -0.26 -0.55 8.43 7.83 2jyaA10 GLY 69 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 2jyaA10 GLY 69 HA3 -0.03 0.10 0.74 -0.51 4.01 4.31 2jyaA10 ILE 70 H -0.08 0.21 -0.07 -0.55 8.25 7.76 2jyaA10 ILE 70 HA 0.02 0.16 0.54 -0.75 4.18 4.14 2jyaA10 ILE 70 HB -0.08 -0.14 0.14 -0.04 1.89 1.77 2jyaA10 ILE 70 HG12 -0.01 0.07 -0.07 -0.04 1.49 1.44 2jyaA10 ILE 70 HG13 -0.12 -0.02 -0.05 -0.04 1.21 0.98 2jyaA10 ILE 70 HG23 0.08 0.02 -0.30 -0.04 0.93 0.69 2jyaA10 ILE 70 HD13 -0.30 -0.04 -0.08 -0.04 0.88 0.42 2jyaA10 GLU 71 H 0.05 0.27 0.33 -0.55 8.60 8.71 2jyaA10 GLU 71 HA 0.09 0.02 0.54 -0.75 4.29 4.18 2jyaA10 GLU 71 HB2 -0.00 -0.04 0.03 -0.04 2.09 2.03 2jyaA10 GLU 71 HB3 0.01 0.04 0.15 -0.04 1.99 2.15 2jyaA10 GLU 71 HG2 0.04 0.19 0.17 -0.04 2.34 2.70 2jyaA10 GLU 71 HG3 0.05 -0.13 -0.00 -0.04 2.34 2.22 2jyaA10 TYR 72 H -0.15 0.19 0.20 -0.55 8.29 7.97 2jyaA10 TYR 72 HA 0.06 0.21 1.00 -0.75 4.56 5.07 2jyaA10 TYR 72 HB2 0.06 0.02 -0.07 -0.04 3.06 3.03 2jyaA10 TYR 72 HB3 0.03 0.10 -0.30 -0.04 2.98 2.78 2jyaA10 TYR 72 HD2 0.01 0.09 -0.18 -0.04 7.15 7.02 2jyaA10 TYR 72 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 2jyaA10 ARG 73 H 0.17 0.62 0.34 -0.55 8.46 9.04 2jyaA10 ARG 73 HA -0.01 0.11 0.88 -0.75 4.34 4.57 2jyaA10 ARG 73 HB2 0.09 -0.01 0.15 -0.04 1.90 2.09 2jyaA10 ARG 73 HB3 0.06 0.04 -0.02 -0.04 1.80 1.83 2jyaA10 ARG 73 HG2 0.03 -0.02 -0.15 -0.04 1.67 1.48 2jyaA10 ARG 73 HG3 0.03 -0.00 -0.03 -0.04 1.67 1.62 2jyaA10 ARG 73 HD2 -0.05 0.12 0.04 -0.04 3.22 3.28 2jyaA10 ARG 73 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2jyaA10 VAL 74 H 0.08 0.19 0.11 -0.55 8.24 8.07 2jyaA10 VAL 74 HA 0.23 0.14 0.85 -0.75 4.13 4.60 2jyaA10 VAL 74 HB 0.11 0.01 0.14 -0.04 2.12 2.34 2jyaA10 VAL 74 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.88 2jyaA10 VAL 74 HG23 0.24 0.00 -0.06 -0.04 0.95 1.10 2jyaA10 ILE 75 H 0.27 0.74 0.31 -0.55 8.25 9.01 2jyaA10 ILE 75 HA 0.12 0.08 0.86 -0.75 4.18 4.49 2jyaA10 ILE 75 HB 0.20 0.07 0.14 -0.04 1.89 2.25 2jyaA10 ILE 75 HG12 0.07 0.02 -0.15 -0.04 1.49 1.39 2jyaA10 ILE 75 HG13 0.13 -0.07 -0.56 -0.04 1.21 0.67 2jyaA10 ILE 75 HG23 0.06 0.01 -0.07 -0.04 0.93 0.88 2jyaA10 ILE 75 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.81 2jyaA10 LEU 76 H 0.12 0.13 0.14 -0.55 8.37 8.22 2jyaA10 LEU 76 HA 0.25 0.04 0.40 -0.75 4.35 4.29 2jyaA10 LEU 76 HB2 0.08 -0.00 0.11 -0.04 1.64 1.79 2jyaA10 LEU 76 HB3 0.10 0.06 0.06 -0.04 1.64 1.81 2jyaA10 LEU 76 HG 0.12 -0.00 0.02 -0.04 1.64 1.74 2jyaA10 LEU 76 HD13 0.08 0.01 0.02 -0.04 0.93 0.99 2jyaA10 LEU 76 HD23 0.23 -0.01 -0.05 -0.04 0.89 1.02 2jyaA10 PRO 77 HA -0.08 0.16 0.52 -0.51 4.44 4.53 2jyaA10 PRO 77 HB2 -0.19 -0.18 0.12 -0.04 2.28 1.98 2jyaA10 PRO 77 HB3 -0.41 0.20 0.22 -0.04 2.02 1.99 2jyaA10 PRO 77 HG2 -0.10 -0.07 -0.18 -0.04 2.03 1.64 2jyaA10 PRO 77 HG3 -0.49 0.09 -0.02 -0.04 2.03 1.57 2jyaA10 PRO 77 HD2 0.09 0.09 0.15 -0.04 3.68 3.96 2jyaA10 PRO 77 HD3 -0.13 0.14 0.17 -0.04 3.65 3.80 2jyaA10 LYS 78 H -0.07 0.21 0.17 -0.55 8.42 8.19 2jyaA10 LYS 78 HA -0.02 0.15 0.52 -0.75 4.32 4.22 2jyaA10 LYS 78 HB2 -0.02 0.05 0.11 -0.04 1.87 1.97 2jyaA10 LYS 78 HB3 -0.03 -0.01 0.16 -0.04 1.79 1.87 2jyaA10 LYS 78 HG2 -0.04 0.06 -0.19 -0.04 1.46 1.25 2jyaA10 LYS 78 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 2jyaA10 LYS 78 HD2 -0.05 -0.05 0.05 -0.04 1.69 1.60 2jyaA10 LYS 78 HD3 -0.08 -0.17 0.12 -0.04 1.68 1.51 2jyaA10 LYS 78 HE2 -0.09 0.09 -0.10 -0.04 2.99 2.85 2jyaA10 LYS 78 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.85 2jyaA10 GLU 79 H -0.07 0.06 -0.20 -0.55 8.60 7.84 2jyaA10 GLU 79 HA -0.01 0.16 0.40 -0.75 4.29 4.08 2jyaA10 GLU 79 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 2jyaA10 GLU 79 HB3 -0.04 -0.00 0.03 -0.04 1.99 1.93 2jyaA10 GLU 79 HG2 -0.13 -0.10 -0.02 -0.04 2.34 2.04 2jyaA10 GLU 79 HG3 -0.07 0.04 -0.20 -0.04 2.34 2.07 2jyaA10 ALA 80 H -0.00 0.25 -0.87 -0.55 8.40 7.24 2jyaA10 ALA 80 HA 0.07 0.06 0.27 -0.75 4.34 3.98 2jyaA10 ALA 80 HB3 0.06 0.01 0.01 -0.04 1.41 1.44