============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 3 0.900 0.167 7.389 5.799 -99.200 -91.000 TRP 25 1.040 -5.364 -11.429 -3.425 -99.200 -91.000 TRP6 25 1.020 -5.912 -9.774 -1.784 -99.200 -91.000 TYR 29 0.840 -5.860 -12.157 -8.905 -99.200 -91.000 PHE 31 1.000 -5.298 -5.237 -3.993 -99.200 -91.000 TYR 42 0.840 11.208 -9.247 7.027 -99.200 -91.000 TYR 45 0.840 2.636 -4.639 0.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmlA1 GLY -2 HA2 0.01 -0.09 0.24 -0.51 4.01 3.65 2jmlA1 GLY -2 HA3 0.01 -0.04 0.18 -0.51 4.01 3.65 2jmlA1 SER -1 H 0.01 0.24 0.15 -0.55 8.46 8.31 2jmlA1 SER -1 HA 0.04 -0.01 0.38 -0.75 4.49 4.14 2jmlA1 SER -1 HB2 0.01 0.44 0.24 -0.04 3.95 4.61 2jmlA1 SER -1 HB3 0.01 -0.01 -0.24 -0.04 3.93 3.65 2jmlA1 HIS 0 H 0.11 0.11 0.14 -0.55 8.41 8.21 2jmlA1 HIS 0 HA 0.01 0.16 0.62 -0.75 4.63 4.66 2jmlA1 HIS 0 HB2 0.01 0.03 0.06 -0.04 3.26 3.32 2jmlA1 HIS 0 HB3 0.01 -0.05 0.08 -0.04 3.20 3.19 2jmlA1 HIS 0 HD2 0.02 0.01 -0.02 -0.04 6.97 6.94 2jmlA1 HIS 0 HE1 0.01 0.04 0.05 -0.04 7.75 7.81 2jmlA1 MET 1 H -1.08 0.10 0.17 -0.55 8.47 7.12 2jmlA1 MET 1 HA -0.14 0.07 0.47 -0.75 4.52 4.16 2jmlA1 MET 1 HB2 -0.43 -0.06 0.16 -0.04 2.15 1.78 2jmlA1 MET 1 HB3 -0.12 0.04 -0.07 -0.04 2.03 1.85 2jmlA1 MET 1 HG2 -0.19 0.04 0.06 -0.04 2.63 2.50 2jmlA1 MET 1 HG3 -0.19 -0.00 0.07 -0.04 2.56 2.39 2jmlA1 MET 1 HE3 -0.06 0.02 0.02 -0.04 2.10 2.04 2jmlA1 THR 2 H -0.03 0.18 0.23 -0.55 8.28 8.11 2jmlA1 THR 2 HA 0.07 0.18 0.90 -0.75 4.39 4.79 2jmlA1 THR 2 HB 0.01 -0.02 -0.02 -0.04 4.32 4.25 2jmlA1 THR 2 HG23 0.03 0.01 -0.11 -0.04 1.22 1.12 2jmlA1 LEU 3 H 0.09 0.65 0.36 -0.55 8.37 8.92 2jmlA1 LEU 3 HA 0.03 0.18 0.78 -0.75 4.35 4.59 2jmlA1 LEU 3 HB2 0.07 0.03 0.01 -0.04 1.64 1.71 2jmlA1 LEU 3 HB3 0.06 -0.10 0.14 -0.04 1.64 1.69 2jmlA1 LEU 3 HG 0.03 0.01 -0.04 -0.04 1.64 1.60 2jmlA1 LEU 3 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 2jmlA1 LEU 3 HD23 0.02 0.05 -0.35 -0.04 0.89 0.56 2jmlA1 ARG 4 H 0.07 0.09 0.19 -0.55 8.46 8.26 2jmlA1 ARG 4 HA 0.20 0.53 1.00 -0.75 4.34 5.32 2jmlA1 ARG 4 HB2 0.07 -0.11 0.09 -0.04 1.90 1.91 2jmlA1 ARG 4 HB3 0.15 -0.06 0.17 -0.04 1.80 2.02 2jmlA1 ARG 4 HG2 0.06 0.13 -0.16 -0.04 1.67 1.66 2jmlA1 ARG 4 HG3 0.02 -0.05 -0.23 -0.04 1.67 1.38 2jmlA1 ARG 4 HD2 -0.05 -0.06 -0.00 -0.04 3.22 3.07 2jmlA1 ARG 4 HD3 -0.15 0.01 -0.05 -0.04 3.22 2.98 2jmlA1 ILE 5 H 0.31 0.36 0.20 -0.55 8.25 8.56 2jmlA1 ILE 5 HA 0.01 0.06 0.33 -0.75 4.18 3.83 2jmlA1 ILE 5 HB 0.28 0.11 0.12 -0.04 1.89 2.36 2jmlA1 ILE 5 HG12 0.02 0.10 -0.06 -0.04 1.49 1.51 2jmlA1 ILE 5 HG13 -0.03 -0.12 0.03 -0.04 1.21 1.05 2jmlA1 ILE 5 HG23 0.09 0.01 -0.05 -0.04 0.93 0.94 2jmlA1 ILE 5 HD13 -0.27 0.03 -0.05 -0.04 0.88 0.56 2jmlA1 ARG 6 H 0.11 0.09 -0.29 -0.55 8.46 7.82 2jmlA1 ARG 6 HA 0.04 0.09 0.41 -0.75 4.34 4.12 2jmlA1 ARG 6 HB2 0.09 -0.03 0.08 -0.04 1.90 2.00 2jmlA1 ARG 6 HB3 0.04 0.05 -0.02 -0.04 1.80 1.83 2jmlA1 ARG 6 HG2 0.05 0.01 0.06 -0.04 1.67 1.74 2jmlA1 ARG 6 HG3 0.09 0.03 0.02 -0.04 1.67 1.77 2jmlA1 ARG 6 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 2jmlA1 ARG 6 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.14 2jmlA1 THR 7 H 0.05 0.30 -0.21 -0.55 8.28 7.87 2jmlA1 THR 7 HA 0.02 0.10 0.49 -0.75 4.39 4.24 2jmlA1 THR 7 HB 0.04 0.09 0.06 -0.04 4.32 4.47 2jmlA1 THR 7 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 2jmlA1 ILE 8 H 0.02 0.29 -0.13 -0.55 8.25 7.89 2jmlA1 ILE 8 HA -0.01 0.07 0.37 -0.75 4.18 3.86 2jmlA1 ILE 8 HB -0.08 0.05 0.07 -0.04 1.89 1.88 2jmlA1 ILE 8 HG12 -0.02 -0.02 -0.14 -0.04 1.49 1.27 2jmlA1 ILE 8 HG13 -0.01 0.10 -0.23 -0.04 1.21 1.03 2jmlA1 ILE 8 HG23 -0.07 0.00 -0.11 -0.04 0.93 0.71 2jmlA1 ILE 8 HD13 -0.34 -0.00 -0.19 -0.04 0.88 0.31 2jmlA1 ALA 9 H -0.01 0.74 -0.07 -0.55 8.40 8.51 2jmlA1 ALA 9 HA -0.04 -0.04 0.40 -0.75 4.34 3.90 2jmlA1 ALA 9 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2jmlA1 ARG 10 H 0.00 0.40 -0.26 -0.55 8.46 8.05 2jmlA1 ARG 10 HA -0.00 -0.02 0.27 -0.75 4.34 3.83 2jmlA1 ARG 10 HB2 0.00 -0.05 0.10 -0.04 1.90 1.92 2jmlA1 ARG 10 HB3 0.01 0.11 0.25 -0.04 1.80 2.13 2jmlA1 ARG 10 HG2 0.01 0.15 -0.09 -0.04 1.67 1.69 2jmlA1 ARG 10 HG3 0.01 -0.03 -0.26 -0.04 1.67 1.35 2jmlA1 ARG 10 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2jmlA1 ARG 10 HD3 0.01 -0.10 0.06 -0.04 3.22 3.15 2jmlA1 MET 11 H -0.00 0.26 -0.69 -0.55 8.47 7.48 2jmlA1 MET 11 HA 0.00 0.02 0.38 -0.75 4.52 4.17 2jmlA1 MET 11 HB2 -0.00 0.02 0.07 -0.04 2.15 2.19 2jmlA1 MET 11 HB3 0.01 -0.02 0.00 -0.04 2.03 1.98 2jmlA1 MET 11 HG2 0.00 0.05 0.06 -0.04 2.63 2.70 2jmlA1 MET 11 HG3 0.01 0.01 0.08 -0.04 2.56 2.62 2jmlA1 MET 11 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2jmlA1 THR 12 H -0.01 0.27 -0.08 -0.55 8.28 7.91 2jmlA1 THR 12 HA -0.01 0.18 0.54 -0.75 4.39 4.35 2jmlA1 THR 12 HB -0.01 -0.05 0.14 -0.04 4.32 4.35 2jmlA1 THR 12 HG23 0.00 0.02 -0.10 -0.04 1.22 1.11 2jmlA1 GLY 13 H -0.02 0.63 0.14 -0.55 8.43 8.64 2jmlA1 GLY 13 HA2 -0.02 -0.00 0.33 -0.51 4.01 3.81 2jmlA1 GLY 13 HA3 -0.02 0.15 0.48 -0.51 4.01 4.12 2jmlA1 ILE 14 H -0.03 0.71 -0.21 -0.55 8.25 8.17 2jmlA1 ILE 14 HA -0.04 0.05 0.24 -0.75 4.18 3.68 2jmlA1 ILE 14 HB -0.03 0.02 0.11 -0.04 1.89 1.94 2jmlA1 ILE 14 HG12 -0.04 -0.03 -0.25 -0.04 1.49 1.12 2jmlA1 ILE 14 HG13 -0.02 0.05 -0.03 -0.04 1.21 1.17 2jmlA1 ILE 14 HG23 -0.02 0.04 0.10 -0.04 0.93 1.01 2jmlA1 ILE 14 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.70 2jmlA1 ARG 15 H -0.06 0.10 -0.57 -0.55 8.46 7.38 2jmlA1 ARG 15 HA -0.17 0.09 0.39 -0.75 4.34 3.90 2jmlA1 ARG 15 HB2 -0.08 0.03 -0.03 -0.04 1.90 1.78 2jmlA1 ARG 15 HB3 -0.14 -0.01 -0.04 -0.04 1.80 1.56 2jmlA1 ARG 15 HG2 -0.05 0.03 -0.03 -0.04 1.67 1.58 2jmlA1 ARG 15 HG3 -0.04 -0.05 -0.06 -0.04 1.67 1.48 2jmlA1 ARG 15 HD2 -0.02 0.05 -0.00 -0.04 3.22 3.20 2jmlA1 ARG 15 HD3 0.01 0.02 -0.07 -0.04 3.22 3.13 2jmlA1 GLU 16 H -0.08 0.69 -0.14 -0.55 8.60 8.52 2jmlA1 GLU 16 HA -0.11 -0.01 0.26 -0.75 4.29 3.68 2jmlA1 GLU 16 HB2 -0.05 0.07 0.17 -0.04 2.09 2.24 2jmlA1 GLU 16 HB3 -0.05 0.06 0.07 -0.04 1.99 2.03 2jmlA1 GLU 16 HG2 -0.03 0.01 0.00 -0.04 2.34 2.28 2jmlA1 GLU 16 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.25 2jmlA1 ALA 17 H -0.10 0.27 -0.23 -0.55 8.40 7.79 2jmlA1 ALA 17 HA -0.08 0.05 0.39 -0.75 4.34 3.94 2jmlA1 ALA 17 HB3 -0.08 0.05 0.07 -0.04 1.41 1.41 2jmlA1 THR 18 H -0.26 0.28 -0.35 -0.55 8.28 7.40 2jmlA1 THR 18 HA -0.42 0.08 0.59 -0.75 4.39 3.88 2jmlA1 THR 18 HB -0.46 0.09 0.20 -0.04 4.32 4.11 2jmlA1 THR 18 HG23 -1.31 -0.00 -0.09 -0.04 1.22 -0.22 2jmlA1 LEU 19 H -0.46 0.69 0.11 -0.55 8.37 8.16 2jmlA1 LEU 19 HA -0.22 0.10 0.43 -0.75 4.35 3.90 2jmlA1 LEU 19 HB2 -0.14 0.01 0.12 -0.04 1.64 1.59 2jmlA1 LEU 19 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.52 2jmlA1 LEU 19 HG -0.34 0.11 -0.08 -0.04 1.64 1.29 2jmlA1 LEU 19 HD13 -0.09 -0.05 -0.28 -0.04 0.93 0.47 2jmlA1 LEU 19 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2jmlA1 ARG 20 H -0.12 0.64 -0.03 -0.55 8.46 8.39 2jmlA1 ARG 20 HA 0.02 0.04 0.47 -0.75 4.34 4.12 2jmlA1 ARG 20 HB2 -0.05 0.08 0.09 -0.04 1.90 1.97 2jmlA1 ARG 20 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.73 2jmlA1 ARG 20 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.65 2jmlA1 ARG 20 HG3 -0.02 -0.04 -0.02 -0.04 1.67 1.55 2jmlA1 ARG 20 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 2jmlA1 ARG 20 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 2jmlA1 ALA 21 H -0.12 0.22 -0.45 -0.55 8.40 7.51 2jmlA1 ALA 21 HA 0.01 0.03 0.54 -0.75 4.34 4.16 2jmlA1 ALA 21 HB3 -0.06 0.01 0.17 -0.04 1.41 1.49 2jmlA1 TRP 22 H 0.02 0.76 0.01 -0.55 7.97 8.21 2jmlA1 TRP 22 HA 0.19 -0.10 0.33 -0.75 4.62 4.29 2jmlA1 TRP 22 HB2 0.14 0.19 0.20 -0.04 3.23 3.71 2jmlA1 TRP 22 HB3 0.31 -0.11 0.12 -0.04 3.23 3.51 2jmlA1 TRP 22 HD1 0.39 -0.08 -0.03 -0.04 7.22 7.46 2jmlA1 TRP 22 HE1 0.12 -0.11 -0.00 -0.04 10.20 10.17 2jmlA1 TRP 22 HE3 0.05 0.18 0.07 -0.04 7.59 7.85 2jmlA1 TRP 22 HZ2 0.08 -0.04 -0.12 -0.04 7.44 7.32 2jmlA1 TRP 22 HZ3 -0.01 -0.08 -0.09 -0.04 7.13 6.91 2jmlA1 TRP 22 HH2 0.16 -0.03 -0.10 -0.04 7.19 7.18 2jmlA1 GLU 23 H 0.24 0.45 -0.34 -0.55 8.60 8.40 2jmlA1 GLU 23 HA 0.18 0.03 0.32 -0.75 4.29 4.07 2jmlA1 GLU 23 HB2 0.13 0.06 0.12 -0.04 2.09 2.36 2jmlA1 GLU 23 HB3 0.09 0.14 0.11 -0.04 1.99 2.28 2jmlA1 GLU 23 HG2 0.11 0.01 0.07 -0.04 2.34 2.49 2jmlA1 GLU 23 HG3 0.11 -0.06 0.01 -0.04 2.34 2.36 2jmlA1 ARG 24 H 0.09 0.43 -0.19 -0.55 8.46 8.23 2jmlA1 ARG 24 HA 0.03 0.13 0.71 -0.75 4.34 4.45 2jmlA1 ARG 24 HB2 0.02 -0.03 0.04 -0.04 1.90 1.89 2jmlA1 ARG 24 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 2jmlA1 ARG 24 HG2 -0.00 0.02 0.14 -0.04 1.67 1.79 2jmlA1 ARG 24 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 2jmlA1 ARG 24 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.12 2jmlA1 ARG 24 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 2jmlA1 ARG 25 H 0.07 0.41 0.01 -0.55 8.46 8.39 2jmlA1 ARG 25 HA -0.22 0.09 0.56 -0.75 4.34 4.01 2jmlA1 ARG 25 HB2 0.02 0.08 -0.16 -0.04 1.90 1.79 2jmlA1 ARG 25 HB3 0.03 -0.07 -0.11 -0.04 1.80 1.61 2jmlA1 ARG 25 HG2 -0.72 -0.00 -0.02 -0.04 1.67 0.88 2jmlA1 ARG 25 HG3 -0.15 0.00 0.00 -0.04 1.67 1.49 2jmlA1 ARG 25 HD2 0.44 -0.02 -0.10 -0.04 3.22 3.50 2jmlA1 ARG 25 HD3 0.20 -0.04 -0.05 -0.04 3.22 3.29 2jmlA1 TYR 26 H 0.07 0.52 0.11 -0.55 8.29 8.44 2jmlA1 TYR 26 HA 0.03 0.12 0.60 -0.75 4.56 4.56 2jmlA1 TYR 26 HB2 -0.04 -0.14 -0.01 -0.04 3.06 2.84 2jmlA1 TYR 26 HB3 -0.06 -0.00 0.00 -0.04 2.98 2.88 2jmlA1 TYR 26 HD2 -0.00 -0.01 -0.02 -0.04 7.15 7.07 2jmlA1 TYR 26 HE2 0.15 -0.05 -0.08 -0.04 6.85 6.83 2jmlA1 GLY 27 H 0.23 0.62 0.17 -0.55 8.43 8.91 2jmlA1 GLY 27 HA2 0.16 0.13 0.28 -0.51 4.01 4.07 2jmlA1 GLY 27 HA3 0.13 0.11 0.64 -0.51 4.01 4.38 2jmlA1 PHE 28 H 0.26 0.05 -0.18 -0.55 8.34 7.92 2jmlA1 PHE 28 HA -0.00 -0.02 0.49 -0.75 4.62 4.33 2jmlA1 PHE 28 HB2 -0.17 0.06 -0.05 -0.04 3.15 2.95 2jmlA1 PHE 28 HB3 -0.39 -0.01 0.01 -0.04 3.06 2.63 2jmlA1 PHE 28 HD2 -0.85 0.01 -0.14 -0.04 7.28 6.25 2jmlA1 PHE 28 HE2 -0.50 -0.01 -0.07 -0.04 7.38 6.76 2jmlA1 PHE 28 HZ -0.17 -0.09 -0.33 -0.04 7.32 6.69 2jmlA1 PRO 29 HA -0.56 0.01 0.37 -0.51 4.44 3.75 2jmlA1 PRO 29 HB2 -0.41 0.04 -0.10 -0.04 2.28 1.77 2jmlA1 PRO 29 HB3 -0.73 -0.02 0.04 -0.04 2.02 1.27 2jmlA1 PRO 29 HG2 -0.87 0.04 -0.04 -0.04 2.03 1.12 2jmlA1 PRO 29 HG3 -0.57 -0.05 -0.03 -0.04 2.03 1.34 2jmlA1 PRO 29 HD2 0.10 0.15 0.35 -0.04 3.68 4.24 2jmlA1 PRO 29 HD3 -0.18 0.03 0.07 -0.04 3.65 3.52 2jmlA1 ARG 30 H 0.07 -0.01 0.14 -0.55 8.46 8.10 2jmlA1 ARG 30 HA 0.15 0.41 0.54 -0.75 4.34 4.69 2jmlA1 ARG 30 HB2 0.10 -0.13 0.16 -0.04 1.90 1.98 2jmlA1 ARG 30 HB3 0.08 -0.02 -0.00 -0.04 1.80 1.81 2jmlA1 ARG 30 HG2 0.11 0.20 -0.02 -0.04 1.67 1.91 2jmlA1 ARG 30 HG3 0.08 -0.06 -0.01 -0.04 1.67 1.64 2jmlA1 ARG 30 HD2 0.05 -0.05 -0.03 -0.04 3.22 3.15 2jmlA1 ARG 30 HD3 0.06 0.08 0.05 -0.04 3.22 3.37 2jmlA1 PRO 31 HA -0.57 0.05 0.45 -0.51 4.44 3.86 2jmlA1 PRO 31 HB2 -0.12 0.06 0.07 -0.04 2.28 2.25 2jmlA1 PRO 31 HB3 -0.09 -0.04 0.11 -0.04 2.02 1.96 2jmlA1 PRO 31 HG2 0.01 0.00 0.15 -0.04 2.03 2.15 2jmlA1 PRO 31 HG3 0.05 0.04 0.11 -0.04 2.03 2.18 2jmlA1 PRO 31 HD2 0.09 0.08 0.27 -0.04 3.68 4.07 2jmlA1 PRO 31 HD3 0.17 0.28 0.29 -0.04 3.65 4.35 2jmlA1 LEU 32 H -0.32 0.59 0.38 -0.55 8.37 8.48 2jmlA1 LEU 32 HA -0.04 0.05 0.47 -0.75 4.35 4.09 2jmlA1 LEU 32 HB2 -0.11 -0.00 -0.06 -0.04 1.64 1.44 2jmlA1 LEU 32 HB3 -0.04 -0.00 -0.06 -0.04 1.64 1.49 2jmlA1 LEU 32 HG 0.00 0.04 0.04 -0.04 1.64 1.68 2jmlA1 LEU 32 HD13 0.03 -0.02 0.14 -0.04 0.93 1.04 2jmlA1 LEU 32 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 2jmlA1 ARG 33 H -0.02 0.10 0.13 -0.55 8.46 8.11 2jmlA1 ARG 33 HA -0.02 0.15 0.36 -0.75 4.34 4.07 2jmlA1 ARG 33 HB2 -0.01 -0.00 0.18 -0.04 1.90 2.03 2jmlA1 ARG 33 HB3 -0.01 -0.03 0.24 -0.04 1.80 1.96 2jmlA1 ARG 33 HG2 -0.01 0.06 0.04 -0.04 1.67 1.72 2jmlA1 ARG 33 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 2jmlA1 ARG 33 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.16 2jmlA1 ARG 33 HD3 -0.01 0.04 -0.08 -0.04 3.22 3.14 2jmlA1 SER 34 H -0.04 0.50 0.40 -0.55 8.46 8.78 2jmlA1 SER 34 HA -0.01 0.09 0.69 -0.75 4.49 4.51 2jmlA1 SER 34 HB2 -0.03 -0.06 -0.36 -0.04 3.95 3.46 2jmlA1 SER 34 HB3 -0.03 0.08 0.05 -0.04 3.93 3.99 2jmlA1 GLU 35 H -0.01 0.04 0.12 -0.55 8.60 8.20 2jmlA1 GLU 35 HA 0.01 0.14 0.61 -0.75 4.29 4.29 2jmlA1 GLU 35 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 2jmlA1 GLU 35 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 2jmlA1 GLU 35 HG2 0.02 -0.04 0.13 -0.04 2.34 2.40 2jmlA1 GLU 35 HG3 0.01 0.05 0.05 -0.04 2.34 2.40 2jmlA1 GLY 36 H 0.04 0.02 0.07 -0.55 8.43 8.01 2jmlA1 GLY 36 HA2 0.18 -0.18 0.41 -0.51 4.01 3.92 2jmlA1 GLY 36 HA3 0.11 0.24 0.72 -0.51 4.01 4.58 2jmlA1 ASN 37 H 0.07 -0.04 0.16 -0.55 8.53 8.18 2jmlA1 ASN 37 HA -0.02 0.28 0.82 -0.75 4.76 5.09 2jmlA1 ASN 37 HB2 -0.01 0.03 0.06 -0.04 2.88 2.93 2jmlA1 ASN 37 HB3 -0.04 -0.12 0.21 -0.04 2.79 2.80 2jmlA1 ASN 37 HD21 -0.06 -0.07 0.01 -0.04 7.03 6.88 2jmlA1 ASN 37 HD22 -0.04 0.04 -0.04 -0.04 7.74 7.65 2jmlA1 ASN 38 H -0.27 0.04 0.16 -0.55 8.53 7.91 2jmlA1 ASN 38 HA -0.23 0.13 0.43 -0.75 4.76 4.34 2jmlA1 ASN 38 HB2 -0.34 0.02 0.13 -0.04 2.88 2.65 2jmlA1 ASN 38 HB3 -1.23 -0.06 0.11 -0.04 2.79 1.57 2jmlA1 ASN 38 HD21 -1.11 -0.04 -0.17 -0.04 7.03 5.67 2jmlA1 ASN 38 HD22 -0.17 0.00 -0.04 -0.04 7.74 7.49 2jmlA1 TYR 39 H -0.28 -0.00 -0.39 -0.55 8.29 7.07 2jmlA1 TYR 39 HA 0.03 0.11 0.77 -0.75 4.56 4.71 2jmlA1 TYR 39 HB2 0.00 0.06 -0.14 -0.04 3.06 2.94 2jmlA1 TYR 39 HB3 0.02 -0.07 0.04 -0.04 2.98 2.94 2jmlA1 TYR 39 HD2 0.01 -0.02 -0.02 -0.04 7.15 7.07 2jmlA1 TYR 39 HE2 0.00 0.02 0.00 -0.04 6.85 6.84 2jmlA1 ARG 40 H 0.14 -0.00 0.19 -0.55 8.46 8.23 2jmlA1 ARG 40 HA -0.05 0.35 0.81 -0.75 4.34 4.69 2jmlA1 ARG 40 HB2 -0.02 -0.12 0.02 -0.04 1.90 1.74 2jmlA1 ARG 40 HB3 -0.30 0.06 0.09 -0.04 1.80 1.61 2jmlA1 ARG 40 HG2 -0.00 0.07 -0.02 -0.04 1.67 1.67 2jmlA1 ARG 40 HG3 -0.01 0.19 -0.24 -0.04 1.67 1.57 2jmlA1 ARG 40 HD2 0.03 0.11 -0.14 -0.04 3.22 3.19 2jmlA1 ARG 40 HD3 0.06 -0.20 -0.19 -0.04 3.22 2.85 2jmlA1 VAL 41 H -0.24 0.31 0.20 -0.55 8.24 7.95 2jmlA1 VAL 41 HA -0.09 0.22 0.78 -0.75 4.13 4.29 2jmlA1 VAL 41 HB -0.06 -0.03 -0.03 -0.04 2.12 1.96 2jmlA1 VAL 41 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.77 2jmlA1 VAL 41 HG23 -0.10 0.02 0.02 -0.04 0.95 0.85 2jmlA1 TYR 42 H 0.05 0.70 0.37 -0.55 8.29 8.85 2jmlA1 TYR 42 HA 0.01 0.12 0.79 -0.75 4.56 4.72 2jmlA1 TYR 42 HB2 0.01 0.01 -0.15 -0.04 3.06 2.89 2jmlA1 TYR 42 HB3 -0.01 -0.03 -0.07 -0.04 2.98 2.83 2jmlA1 TYR 42 HD2 -0.00 -0.08 -0.17 -0.04 7.15 6.86 2jmlA1 TYR 42 HE2 0.01 -0.02 -0.64 -0.04 6.85 6.16 2jmlA1 SER 43 H 0.16 0.15 0.20 -0.55 8.46 8.42 2jmlA1 SER 43 HA 0.13 0.30 0.77 -0.75 4.49 4.94 2jmlA1 SER 43 HB2 0.07 -0.01 0.13 -0.04 3.95 4.10 2jmlA1 SER 43 HB3 0.08 -0.09 0.14 -0.04 3.93 4.01 2jmlA1 ARG 44 H 0.13 0.28 0.17 -0.55 8.46 8.49 2jmlA1 ARG 44 HA 0.02 0.09 0.47 -0.75 4.34 4.16 2jmlA1 ARG 44 HB2 -0.08 0.10 0.15 -0.04 1.90 2.03 2jmlA1 ARG 44 HB3 -0.32 0.00 0.11 -0.04 1.80 1.55 2jmlA1 ARG 44 HG2 -0.19 0.04 -0.02 -0.04 1.67 1.46 2jmlA1 ARG 44 HG3 -0.06 -0.05 0.03 -0.04 1.67 1.54 2jmlA1 ARG 44 HD2 0.03 -0.02 0.02 -0.04 3.22 3.22 2jmlA1 ARG 44 HD3 0.02 0.03 0.03 -0.04 3.22 3.25 2jmlA1 GLU 45 H -0.01 0.07 -0.18 -0.55 8.60 7.94 2jmlA1 GLU 45 HA -0.01 0.11 0.44 -0.75 4.29 4.08 2jmlA1 GLU 45 HB2 0.01 0.12 0.04 -0.04 2.09 2.22 2jmlA1 GLU 45 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 2jmlA1 GLU 45 HG2 0.02 -0.14 0.06 -0.04 2.34 2.24 2jmlA1 GLU 45 HG3 0.03 -0.02 0.00 -0.04 2.34 2.32 2jmlA1 GLU 46 H 0.02 0.06 -0.22 -0.55 8.60 7.92 2jmlA1 GLU 46 HA -0.03 0.13 0.61 -0.75 4.29 4.24 2jmlA1 GLU 46 HB2 0.00 0.05 0.13 -0.04 2.09 2.24 2jmlA1 GLU 46 HB3 -0.23 0.01 -0.00 -0.04 1.99 1.73 2jmlA1 GLU 46 HG2 0.06 0.06 0.06 -0.04 2.34 2.48 2jmlA1 GLU 46 HG3 -0.01 0.05 0.08 -0.04 2.34 2.42 2jmlA1 VAL 47 H -0.01 0.43 -0.11 -0.55 8.24 8.00 2jmlA1 VAL 47 HA -0.05 -0.02 0.31 -0.75 4.13 3.61 2jmlA1 VAL 47 HB 0.01 0.03 0.14 -0.04 2.12 2.26 2jmlA1 VAL 47 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2jmlA1 VAL 47 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.83 2jmlA1 GLU 48 H -0.00 0.66 -0.17 -0.55 8.60 8.55 2jmlA1 GLU 48 HA 0.01 0.01 0.38 -0.75 4.29 3.94 2jmlA1 GLU 48 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2jmlA1 GLU 48 HB3 0.01 0.11 0.17 -0.04 1.99 2.24 2jmlA1 GLU 48 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 2jmlA1 GLU 48 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.21 2jmlA1 ALA 49 H 0.05 0.37 -0.10 -0.55 8.40 8.17 2jmlA1 ALA 49 HA 0.07 0.03 0.46 -0.75 4.34 4.16 2jmlA1 ALA 49 HB3 0.19 0.04 0.15 -0.04 1.41 1.74 2jmlA1 VAL 50 H 0.06 0.76 -0.02 -0.55 8.24 8.50 2jmlA1 VAL 50 HA 0.36 -0.01 0.27 -0.75 4.13 3.99 2jmlA1 VAL 50 HB -0.04 0.02 0.03 -0.04 2.12 2.08 2jmlA1 VAL 50 HG13 0.18 -0.01 -0.16 -0.04 0.97 0.94 2jmlA1 VAL 50 HG23 -0.60 0.01 -0.06 -0.04 0.95 0.25 2jmlA1 ARG 51 H 0.06 0.80 -0.08 -0.55 8.46 8.69 2jmlA1 ARG 51 HA 0.07 -0.03 0.42 -0.75 4.34 4.04 2jmlA1 ARG 51 HB2 0.03 -0.06 0.10 -0.04 1.90 1.94 2jmlA1 ARG 51 HB3 0.03 0.16 0.12 -0.04 1.80 2.07 2jmlA1 ARG 51 HG2 0.03 -0.05 0.04 -0.04 1.67 1.65 2jmlA1 ARG 51 HG3 0.02 -0.03 0.00 -0.04 1.67 1.62 2jmlA1 ARG 51 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.11 2jmlA1 ARG 51 HD3 0.03 0.08 -0.22 -0.04 3.22 3.07 2jmlA1 ARG 52 H 0.07 0.44 -0.28 -0.55 8.46 8.14 2jmlA1 ARG 52 HA 0.04 0.01 0.64 -0.75 4.34 4.28 2jmlA1 ARG 52 HB2 0.05 0.23 0.29 -0.04 1.90 2.42 2jmlA1 ARG 52 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 2jmlA1 ARG 52 HG2 0.02 -0.06 0.05 -0.04 1.67 1.64 2jmlA1 ARG 52 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 2jmlA1 ARG 52 HD2 0.02 0.03 -0.04 -0.04 3.22 3.18 2jmlA1 ARG 52 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2jmlA1 VAL 53 H 0.12 0.86 0.11 -0.55 8.24 8.77 2jmlA1 VAL 53 HA 0.07 -0.07 0.29 -0.75 4.13 3.67 2jmlA1 VAL 53 HB 0.37 0.06 0.08 -0.04 2.12 2.59 2jmlA1 VAL 53 HG13 0.16 0.00 -0.19 -0.04 0.97 0.91 2jmlA1 VAL 53 HG23 -0.11 -0.00 -0.17 -0.04 0.95 0.63 2jmlA1 ALA 54 H 0.25 0.81 -0.14 -0.55 8.40 8.78 2jmlA1 ALA 54 HA 0.14 -0.04 0.36 -0.75 4.34 4.04 2jmlA1 ALA 54 HB3 0.09 0.02 0.03 -0.04 1.41 1.50 2jmlA1 ARG 55 H 0.07 0.48 -0.20 -0.55 8.46 8.26 2jmlA1 ARG 55 HA 0.03 0.03 0.65 -0.75 4.34 4.31 2jmlA1 ARG 55 HB2 0.03 0.12 0.19 -0.04 1.90 2.20 2jmlA1 ARG 55 HB3 0.03 0.05 0.15 -0.04 1.80 1.99 2jmlA1 ARG 55 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 2jmlA1 ARG 55 HG3 0.02 -0.02 0.07 -0.04 1.67 1.70 2jmlA1 ARG 55 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2jmlA1 ARG 55 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2jmlA1 LEU 56 H 0.06 0.77 -0.03 -0.55 8.37 8.62 2jmlA1 LEU 56 HA 0.03 0.04 0.41 -0.75 4.35 4.07 2jmlA1 LEU 56 HB2 0.04 0.17 0.00 -0.04 1.64 1.82 2jmlA1 LEU 56 HB3 0.04 -0.08 0.01 -0.04 1.64 1.57 2jmlA1 LEU 56 HG -0.00 -0.03 -0.02 -0.04 1.64 1.54 2jmlA1 LEU 56 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 2jmlA1 LEU 56 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 2jmlA1 ILE 57 H 0.08 0.73 -0.18 -0.55 8.25 8.34 2jmlA1 ILE 57 HA 0.06 -0.34 0.54 -0.75 4.18 3.69 2jmlA1 ILE 57 HB 0.09 0.22 0.16 -0.04 1.89 2.33 2jmlA1 ILE 57 HG12 0.13 0.01 0.05 -0.04 1.49 1.64 2jmlA1 ILE 57 HG13 0.14 -0.07 -0.15 -0.04 1.21 1.09 2jmlA1 ILE 57 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 2jmlA1 ILE 57 HD13 0.34 0.00 -0.20 -0.04 0.88 0.98 2jmlA1 GLN 58 H 0.03 0.36 -0.32 -0.55 8.47 8.00 2jmlA1 GLN 58 HA 0.01 0.03 0.51 -0.75 4.36 4.16 2jmlA1 GLN 58 HB2 0.02 0.11 0.22 -0.04 2.15 2.45 2jmlA1 GLN 58 HB3 0.01 -0.02 0.04 -0.04 2.02 2.02 2jmlA1 GLN 58 HG2 0.01 -0.02 0.08 -0.04 2.40 2.43 2jmlA1 GLN 58 HG3 0.01 -0.02 0.04 -0.04 2.39 2.37 2jmlA1 GLN 58 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.88 2jmlA1 GLN 58 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 2jmlA1 GLU 59 H 0.02 0.24 -0.55 -0.55 8.60 7.76 2jmlA1 GLU 59 HA 0.01 0.13 0.71 -0.75 4.29 4.39 2jmlA1 GLU 59 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 2jmlA1 GLU 59 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 2jmlA1 GLU 59 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 2jmlA1 GLU 59 HG3 0.02 0.02 0.09 -0.04 2.34 2.42 2jmlA1 GLU 60 H 0.02 0.17 0.12 -0.55 8.60 8.37 2jmlA1 GLU 60 HA 0.01 0.21 0.72 -0.75 4.29 4.48 2jmlA1 GLU 60 HB2 0.01 -0.01 -0.07 -0.04 2.09 1.99 2jmlA1 GLU 60 HB3 0.02 -0.22 -0.04 -0.04 1.99 1.71 2jmlA1 GLU 60 HG2 0.01 0.02 0.15 -0.04 2.34 2.48 2jmlA1 GLU 60 HG3 0.01 0.15 -0.03 -0.04 2.34 2.42 2jmlA1 GLY 61 H 0.03 0.10 0.26 -0.55 8.43 8.27 2jmlA1 GLY 61 HA2 0.06 0.03 0.46 -0.51 4.01 4.04 2jmlA1 GLY 61 HA3 0.04 0.23 0.61 -0.51 4.01 4.38 2jmlA1 LEU 62 H 0.03 0.38 -0.50 -0.55 8.37 7.74 2jmlA1 LEU 62 HA 0.04 0.10 0.43 -0.75 4.35 4.17 2jmlA1 LEU 62 HB2 0.02 0.11 0.09 -0.04 1.64 1.82 2jmlA1 LEU 62 HB3 0.01 0.02 0.04 -0.04 1.64 1.67 2jmlA1 LEU 62 HG -0.01 -0.05 -0.23 -0.04 1.64 1.32 2jmlA1 LEU 62 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2jmlA1 LEU 62 HD23 0.00 0.03 -0.02 -0.04 0.89 0.86 2jmlA1 SER 63 H 0.03 0.11 -0.41 -0.55 8.46 7.65 2jmlA1 SER 63 HA -0.03 -0.11 0.31 -0.75 4.49 3.91 2jmlA1 SER 63 HB2 0.04 0.00 -0.28 -0.04 3.95 3.68 2jmlA1 SER 63 HB3 0.03 0.10 -0.05 -0.04 3.93 3.97 2jmlA1 VAL 64 H 0.11 0.58 -0.49 -0.55 8.24 7.89 2jmlA1 VAL 64 HA 0.38 0.03 0.51 -0.75 4.13 4.29 2jmlA1 VAL 64 HB 0.20 0.06 0.14 -0.04 2.12 2.49 2jmlA1 VAL 64 HG13 0.53 -0.00 -0.13 -0.04 0.97 1.33 2jmlA1 VAL 64 HG23 0.36 0.01 0.06 -0.04 0.95 1.33 2jmlA1 SER 65 H 0.00 0.37 0.05 -0.55 8.46 8.33 2jmlA1 SER 65 HA -0.61 0.13 0.54 -0.75 4.49 3.79 2jmlA1 SER 65 HB2 0.10 0.00 0.11 -0.04 3.95 4.12 2jmlA1 SER 65 HB3 -0.02 0.01 0.09 -0.04 3.93 3.96 2jmlA1 GLU 66 H -0.08 0.52 -0.01 -0.55 8.60 8.48 2jmlA1 GLU 66 HA -0.11 0.09 0.29 -0.75 4.29 3.80 2jmlA1 GLU 66 HB2 -0.04 -0.01 -0.26 -0.04 2.09 1.73 2jmlA1 GLU 66 HB3 -0.06 0.02 -0.11 -0.04 1.99 1.80 2jmlA1 GLU 66 HG2 -0.06 0.03 -0.02 -0.04 2.34 2.24 2jmlA1 GLU 66 HG3 -0.03 0.01 -0.07 -0.04 2.34 2.21 2jmlA1 ALA 67 H -0.14 0.37 -0.01 -0.55 8.40 8.07 2jmlA1 ALA 67 HA -0.15 0.03 0.31 -0.75 4.34 3.77 2jmlA1 ALA 67 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 2jmlA1 ILE 68 H -0.46 0.27 -0.46 -0.55 8.25 7.05 2jmlA1 ILE 68 HA -0.97 0.01 0.57 -0.75 4.18 3.03 2jmlA1 ILE 68 HB -0.83 0.14 0.15 -0.04 1.89 1.32 2jmlA1 ILE 68 HG12 -2.04 -0.11 -0.02 -0.04 1.49 -0.72 2jmlA1 ILE 68 HG13 -1.09 0.03 0.06 -0.04 1.21 0.17 2jmlA1 ILE 68 HG23 -0.61 -0.02 -0.14 -0.04 0.93 0.12 2jmlA1 ILE 68 HD13 -1.51 -0.02 -0.02 -0.04 0.88 -0.71 2jmlA1 ALA 69 H -0.34 0.66 -0.02 -0.55 8.40 8.16 2jmlA1 ALA 69 HA -0.18 0.02 0.37 -0.75 4.34 3.79 2jmlA1 ALA 69 HB3 -0.13 0.00 0.11 -0.04 1.41 1.35 2jmlA1 GLN 70 H -0.18 0.71 -0.11 -0.55 8.47 8.35 2jmlA1 GLN 70 HA -0.09 0.00 0.45 -0.75 4.36 3.97 2jmlA1 GLN 70 HB2 -0.14 0.01 0.15 -0.04 2.15 2.13 2jmlA1 GLN 70 HB3 -0.09 -0.01 0.00 -0.04 2.02 1.89 2jmlA1 GLN 70 HG2 -0.07 -0.02 -0.02 -0.04 2.40 2.25 2jmlA1 GLN 70 HG3 -0.09 0.07 -0.01 -0.04 2.39 2.31 2jmlA1 GLN 70 HE21 -0.05 -0.01 -0.11 -0.04 6.97 6.76 2jmlA1 GLN 70 HE22 -0.05 -0.05 -0.12 -0.04 7.69 7.44 2jmlA1 VAL 71 H -0.22 0.61 -0.04 -0.55 8.24 8.04 2jmlA1 VAL 71 HA -0.09 0.21 0.28 -0.75 4.13 3.79 2jmlA1 VAL 71 HB -0.16 -0.02 0.17 -0.04 2.12 2.07 2jmlA1 VAL 71 HG13 -0.36 -0.00 0.03 -0.04 0.97 0.59 2jmlA1 VAL 71 HG23 -0.01 -0.02 0.08 -0.04 0.95 0.96 2jmlA1 LYS 72 H -0.19 0.53 -0.38 -0.55 8.42 7.82 2jmlA1 LYS 72 HA -0.06 -0.01 0.54 -0.75 4.32 4.03 2jmlA1 LYS 72 HB2 -0.11 0.13 0.12 -0.04 1.87 1.96 2jmlA1 LYS 72 HB3 -0.06 -0.07 -0.01 -0.04 1.79 1.61 2jmlA1 LYS 72 HG2 -0.16 -0.06 -0.05 -0.04 1.46 1.15 2jmlA1 LYS 72 HG3 -0.19 -0.04 -0.20 -0.04 1.46 0.99 2jmlA1 LYS 72 HD2 -0.06 -0.03 -0.08 -0.04 1.69 1.49 2jmlA1 LYS 72 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.55 2jmlA1 LYS 72 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2jmlA1 LYS 72 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 2jmlA1 THR 73 H -0.08 0.49 -0.06 -0.55 8.28 8.08 2jmlA1 THR 73 HA -0.04 0.06 0.71 -0.75 4.39 4.37 2jmlA1 THR 73 HB -0.05 -0.04 0.09 -0.04 4.32 4.28 2jmlA1 THR 73 HG23 -0.05 0.02 0.05 -0.04 1.22 1.19 2jmlA1 GLU 74 H -0.06 0.65 -0.06 -0.55 8.60 8.58 2jmlA1 GLU 74 HA -0.03 0.10 0.71 -0.75 4.29 4.32 2jmlA1 GLU 74 HB2 -0.05 -0.00 -0.01 -0.04 2.09 1.99 2jmlA1 GLU 74 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 2jmlA1 GLU 74 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.22 2jmlA1 GLU 74 HG3 -0.04 -0.03 -0.27 -0.04 2.34 1.97 2jmlA1 PRO 75 HA -0.01 0.17 0.50 -0.51 4.44 4.59 2jmlA1 PRO 75 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 2jmlA1 PRO 75 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2jmlA1 PRO 75 HG2 -0.01 -0.04 0.00 -0.04 2.03 1.94 2jmlA1 PRO 75 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 2jmlA1 PRO 75 HD2 -0.02 0.06 0.11 -0.04 3.68 3.79 2jmlA1 PRO 75 HD3 -0.02 0.23 -0.39 -0.04 3.65 3.43 2jmlA1 PRO 76 HA -0.00 0.08 0.37 -0.51 4.44 4.37 2jmlA1 PRO 76 HB2 0.00 -0.07 -0.02 -0.04 2.28 2.15 2jmlA1 PRO 76 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2jmlA1 PRO 76 HG2 0.01 -0.01 0.08 -0.04 2.03 2.06 2jmlA1 PRO 76 HG3 0.02 -0.00 0.07 -0.04 2.03 2.08 2jmlA1 PRO 76 HD2 0.01 0.09 0.22 -0.04 3.68 3.97 2jmlA1 PRO 76 HD3 0.01 0.18 0.24 -0.04 3.65 4.04 2jmlA1 ARG 77 H -0.00 0.14 0.04 -0.55 8.46 8.08 2jmlA1 ARG 77 HA -0.00 0.09 0.62 -0.75 4.34 4.29 2jmlA1 ARG 77 HB2 -0.00 0.15 -0.28 -0.04 1.90 1.72 2jmlA1 ARG 77 HB3 -0.00 -0.04 0.12 -0.04 1.80 1.83 2jmlA1 ARG 77 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.57 2jmlA1 ARG 77 HG3 -0.00 -0.00 -0.09 -0.04 1.67 1.54 2jmlA1 ARG 77 HD2 -0.00 0.18 0.10 -0.04 3.22 3.46 2jmlA1 ARG 77 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2jmlA1 GLU 78 H -0.01 0.19 -0.02 -0.55 8.60 8.22 2jmlA1 GLU 78 HA -0.01 0.22 0.54 -0.75 4.29 4.29 2jmlA1 GLU 78 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 2jmlA1 GLU 78 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 2jmlA1 GLU 78 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.35 2jmlA1 GLU 78 HG3 -0.02 -0.04 -0.03 -0.04 2.34 2.21