============================================================================= 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 0.310 10.562 2.197 -99.200 -91.000 TRP 25 1.040 -5.669 -11.593 -3.063 -99.200 -91.000 TRP6 25 1.020 -6.190 -9.844 -1.507 -99.200 -91.000 TYR 29 0.840 -6.113 -12.410 -8.642 -99.200 -91.000 PHE 31 1.000 -5.522 -5.229 -3.934 -99.200 -91.000 TYR 42 0.840 11.544 -8.448 7.498 -99.200 -91.000 TYR 45 0.840 2.229 -4.524 0.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmlA6 GLY -2 HA2 -0.03 -0.02 0.21 -0.51 4.01 3.67 2jmlA6 GLY -2 HA3 -0.04 -0.09 0.22 -0.51 4.01 3.59 2jmlA6 SER -1 H -0.07 0.04 0.07 -0.55 8.46 7.96 2jmlA6 SER -1 HA -0.14 -0.03 0.27 -0.75 4.49 3.84 2jmlA6 SER -1 HB2 0.01 -0.16 0.21 -0.04 3.95 3.97 2jmlA6 SER -1 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 2jmlA6 HIS 0 H 0.07 0.09 0.17 -0.55 8.41 8.20 2jmlA6 HIS 0 HA 0.01 0.14 0.74 -0.75 4.63 4.76 2jmlA6 HIS 0 HB2 0.01 -0.01 0.07 -0.04 3.26 3.29 2jmlA6 HIS 0 HB3 0.01 -0.02 0.16 -0.04 3.20 3.30 2jmlA6 HIS 0 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2jmlA6 HIS 0 HE1 0.01 0.02 -0.00 -0.04 7.75 7.73 2jmlA6 MET 1 H 0.13 0.07 0.17 -0.55 8.47 8.29 2jmlA6 MET 1 HA 0.04 0.14 0.64 -0.75 4.52 4.59 2jmlA6 MET 1 HB2 0.04 0.04 0.12 -0.04 2.15 2.32 2jmlA6 MET 1 HB3 0.04 -0.07 0.06 -0.04 2.03 2.02 2jmlA6 MET 1 HG2 0.03 0.03 -0.12 -0.04 2.63 2.52 2jmlA6 MET 1 HG3 0.02 0.05 0.08 -0.04 2.56 2.67 2jmlA6 MET 1 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 2jmlA6 THR 2 H 0.03 0.30 0.25 -0.55 8.28 8.31 2jmlA6 THR 2 HA 0.04 0.06 0.74 -0.75 4.39 4.47 2jmlA6 THR 2 HB 0.03 0.12 0.14 -0.04 4.32 4.56 2jmlA6 THR 2 HG23 0.03 0.00 -0.17 -0.04 1.22 1.04 2jmlA6 LEU 3 H 0.07 0.62 0.30 -0.55 8.37 8.81 2jmlA6 LEU 3 HA 0.04 0.16 0.69 -0.75 4.35 4.49 2jmlA6 LEU 3 HB2 0.04 0.01 -0.09 -0.04 1.64 1.56 2jmlA6 LEU 3 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 2jmlA6 LEU 3 HG 0.02 0.02 -0.07 -0.04 1.64 1.56 2jmlA6 LEU 3 HD13 0.02 0.03 0.10 -0.04 0.93 1.03 2jmlA6 LEU 3 HD23 0.02 0.04 -0.26 -0.04 0.89 0.65 2jmlA6 ARG 4 H 0.06 0.13 0.18 -0.55 8.46 8.28 2jmlA6 ARG 4 HA 0.17 0.43 1.03 -0.75 4.34 5.21 2jmlA6 ARG 4 HB2 0.06 -0.07 0.08 -0.04 1.90 1.93 2jmlA6 ARG 4 HB3 0.12 -0.06 0.08 -0.04 1.80 1.91 2jmlA6 ARG 4 HG2 0.01 -0.02 -0.17 -0.04 1.67 1.45 2jmlA6 ARG 4 HG3 -0.03 0.03 -0.05 -0.04 1.67 1.58 2jmlA6 ARG 4 HD2 0.09 -0.09 -0.23 -0.04 3.22 2.95 2jmlA6 ARG 4 HD3 0.04 0.07 -0.26 -0.04 3.22 3.02 2jmlA6 ILE 5 H 0.28 0.73 0.31 -0.55 8.25 9.02 2jmlA6 ILE 5 HA 0.01 0.07 0.27 -0.75 4.18 3.78 2jmlA6 ILE 5 HB 0.33 0.09 0.21 -0.04 1.89 2.48 2jmlA6 ILE 5 HG12 -0.00 0.06 -0.01 -0.04 1.49 1.49 2jmlA6 ILE 5 HG13 0.13 0.11 -0.03 -0.04 1.21 1.38 2jmlA6 ILE 5 HG23 0.09 0.00 0.01 -0.04 0.93 0.99 2jmlA6 ILE 5 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.71 2jmlA6 ARG 6 H 0.10 0.12 -0.12 -0.55 8.46 8.01 2jmlA6 ARG 6 HA 0.03 0.08 0.41 -0.75 4.34 4.10 2jmlA6 ARG 6 HB2 0.05 0.07 0.02 -0.04 1.90 2.00 2jmlA6 ARG 6 HB3 0.09 0.07 0.10 -0.04 1.80 2.01 2jmlA6 ARG 6 HG2 0.12 -0.08 0.00 -0.04 1.67 1.67 2jmlA6 ARG 6 HG3 0.06 -0.04 -0.02 -0.04 1.67 1.63 2jmlA6 ARG 6 HD2 0.07 0.05 -0.03 -0.04 3.22 3.27 2jmlA6 ARG 6 HD3 0.13 0.01 -0.01 -0.04 3.22 3.31 2jmlA6 THR 7 H 0.04 0.28 -0.27 -0.55 8.28 7.79 2jmlA6 THR 7 HA 0.01 0.09 0.43 -0.75 4.39 4.16 2jmlA6 THR 7 HB 0.03 0.02 0.15 -0.04 4.32 4.48 2jmlA6 THR 7 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2jmlA6 ILE 8 H -0.00 0.36 -0.10 -0.55 8.25 7.95 2jmlA6 ILE 8 HA -0.04 0.06 0.44 -0.75 4.18 3.88 2jmlA6 ILE 8 HB -0.13 0.08 0.06 -0.04 1.89 1.85 2jmlA6 ILE 8 HG12 -0.07 -0.01 -0.12 -0.04 1.49 1.24 2jmlA6 ILE 8 HG13 -0.04 0.06 -0.23 -0.04 1.21 0.97 2jmlA6 ILE 8 HG23 -0.14 -0.00 -0.14 -0.04 0.93 0.60 2jmlA6 ILE 8 HD13 -0.43 -0.01 -0.21 -0.04 0.88 0.20 2jmlA6 ALA 9 H -0.03 0.67 -0.09 -0.55 8.40 8.39 2jmlA6 ALA 9 HA -0.06 0.01 0.47 -0.75 4.34 4.00 2jmlA6 ALA 9 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 2jmlA6 ARG 10 H -0.01 0.60 -0.02 -0.55 8.46 8.47 2jmlA6 ARG 10 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 2jmlA6 ARG 10 HB2 -0.00 0.06 0.22 -0.04 1.90 2.14 2jmlA6 ARG 10 HB3 -0.00 0.00 -0.00 -0.04 1.80 1.76 2jmlA6 ARG 10 HG2 0.00 0.02 0.08 -0.04 1.67 1.73 2jmlA6 ARG 10 HG3 0.01 -0.08 -0.05 -0.04 1.67 1.51 2jmlA6 ARG 10 HD2 -0.00 0.03 0.03 -0.04 3.22 3.24 2jmlA6 ARG 10 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 2jmlA6 MET 11 H -0.02 0.21 -0.78 -0.55 8.47 7.34 2jmlA6 MET 11 HA -0.01 0.03 0.45 -0.75 4.52 4.24 2jmlA6 MET 11 HB2 -0.02 0.06 0.05 -0.04 2.15 2.19 2jmlA6 MET 11 HB3 -0.01 -0.03 -0.02 -0.04 2.03 1.93 2jmlA6 MET 11 HG2 -0.01 0.07 0.05 -0.04 2.63 2.69 2jmlA6 MET 11 HG3 -0.01 0.03 0.06 -0.04 2.56 2.59 2jmlA6 MET 11 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 2jmlA6 THR 12 H -0.02 0.34 -0.04 -0.55 8.28 8.01 2jmlA6 THR 12 HA -0.01 0.20 0.61 -0.75 4.39 4.43 2jmlA6 THR 12 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 2jmlA6 THR 12 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 2jmlA6 GLY 13 H -0.03 0.61 0.15 -0.55 8.43 8.61 2jmlA6 GLY 13 HA2 -0.03 -0.00 0.31 -0.51 4.01 3.77 2jmlA6 GLY 13 HA3 -0.03 0.16 0.52 -0.51 4.01 4.15 2jmlA6 ILE 14 H -0.03 0.68 -0.31 -0.55 8.25 8.05 2jmlA6 ILE 14 HA -0.04 0.06 0.26 -0.75 4.18 3.71 2jmlA6 ILE 14 HB -0.03 0.03 0.08 -0.04 1.89 1.93 2jmlA6 ILE 14 HG12 -0.02 0.07 -0.02 -0.04 1.49 1.48 2jmlA6 ILE 14 HG13 -0.03 -0.12 -0.06 -0.04 1.21 0.96 2jmlA6 ILE 14 HG23 -0.02 0.04 0.09 -0.04 0.93 1.00 2jmlA6 ILE 14 HD13 -0.04 0.01 -0.24 -0.04 0.88 0.57 2jmlA6 ARG 15 H -0.07 0.12 -0.31 -0.55 8.46 7.65 2jmlA6 ARG 15 HA -0.16 0.09 0.39 -0.75 4.34 3.90 2jmlA6 ARG 15 HB2 -0.16 0.02 0.06 -0.04 1.90 1.78 2jmlA6 ARG 15 HB3 -0.07 0.04 0.03 -0.04 1.80 1.76 2jmlA6 ARG 15 HG2 -0.09 -0.06 -0.06 -0.04 1.67 1.42 2jmlA6 ARG 15 HG3 -0.12 -0.00 -0.17 -0.04 1.67 1.34 2jmlA6 ARG 15 HD2 -0.04 -0.09 -0.02 -0.04 3.22 3.03 2jmlA6 ARG 15 HD3 -0.04 0.23 0.13 -0.04 3.22 3.50 2jmlA6 GLU 16 H -0.10 0.66 -0.34 -0.55 8.60 8.28 2jmlA6 GLU 16 HA -0.13 -0.01 0.35 -0.75 4.29 3.75 2jmlA6 GLU 16 HB2 -0.06 0.02 0.16 -0.04 2.09 2.18 2jmlA6 GLU 16 HB3 -0.07 0.04 0.11 -0.04 1.99 2.04 2jmlA6 GLU 16 HG2 -0.06 -0.05 -0.00 -0.04 2.34 2.18 2jmlA6 GLU 16 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.24 2jmlA6 ALA 17 H -0.11 0.29 -0.13 -0.55 8.40 7.91 2jmlA6 ALA 17 HA -0.09 0.05 0.31 -0.75 4.34 3.85 2jmlA6 ALA 17 HB3 -0.08 0.05 0.07 -0.04 1.41 1.41 2jmlA6 THR 18 H -0.26 0.19 -0.45 -0.55 8.28 7.22 2jmlA6 THR 18 HA -0.40 0.06 0.54 -0.75 4.39 3.84 2jmlA6 THR 18 HB -0.33 -0.00 0.10 -0.04 4.32 4.05 2jmlA6 THR 18 HG23 -1.28 0.02 -0.06 -0.04 1.22 -0.14 2jmlA6 LEU 19 H -0.50 0.61 0.06 -0.55 8.37 8.00 2jmlA6 LEU 19 HA -0.35 0.08 0.44 -0.75 4.35 3.77 2jmlA6 LEU 19 HB2 -0.17 0.03 0.18 -0.04 1.64 1.65 2jmlA6 LEU 19 HB3 -0.09 -0.01 0.01 -0.04 1.64 1.52 2jmlA6 LEU 19 HG -0.41 0.09 -0.02 -0.04 1.64 1.26 2jmlA6 LEU 19 HD13 -0.13 -0.03 -0.28 -0.04 0.93 0.45 2jmlA6 LEU 19 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 2jmlA6 ARG 20 H -0.14 0.71 0.02 -0.55 8.46 8.50 2jmlA6 ARG 20 HA 0.01 0.04 0.41 -0.75 4.34 4.05 2jmlA6 ARG 20 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 2jmlA6 ARG 20 HB3 -0.04 -0.06 0.06 -0.04 1.80 1.72 2jmlA6 ARG 20 HG2 -0.05 -0.10 -0.13 -0.04 1.67 1.34 2jmlA6 ARG 20 HG3 -0.09 0.12 0.02 -0.04 1.67 1.68 2jmlA6 ARG 20 HD2 -0.03 -0.03 -0.12 -0.04 3.22 3.01 2jmlA6 ARG 20 HD3 -0.04 -0.07 -0.07 -0.04 3.22 3.00 2jmlA6 ALA 21 H -0.14 0.20 -0.57 -0.55 8.40 7.34 2jmlA6 ALA 21 HA 0.00 0.06 0.69 -0.75 4.34 4.33 2jmlA6 ALA 21 HB3 -0.05 0.03 0.15 -0.04 1.41 1.50 2jmlA6 TRP 22 H 0.03 0.75 0.07 -0.55 7.97 8.28 2jmlA6 TRP 22 HA 0.11 -0.11 0.38 -0.75 4.62 4.25 2jmlA6 TRP 22 HB2 0.15 0.20 0.23 -0.04 3.23 3.76 2jmlA6 TRP 22 HB3 0.32 -0.07 0.11 -0.04 3.23 3.55 2jmlA6 TRP 22 HD1 0.33 -0.09 -0.01 -0.04 7.22 7.40 2jmlA6 TRP 22 HE1 0.15 -0.10 -0.00 -0.04 10.20 10.21 2jmlA6 TRP 22 HE3 0.08 0.20 0.10 -0.04 7.59 7.92 2jmlA6 TRP 22 HZ2 0.09 -0.05 -0.12 -0.04 7.44 7.31 2jmlA6 TRP 22 HZ3 0.00 -0.06 -0.07 -0.04 7.13 6.96 2jmlA6 TRP 22 HH2 0.15 -0.04 -0.08 -0.04 7.19 7.19 2jmlA6 GLU 23 H 0.23 0.57 -0.18 -0.55 8.60 8.68 2jmlA6 GLU 23 HA 0.17 0.06 0.35 -0.75 4.29 4.11 2jmlA6 GLU 23 HB2 0.12 -0.01 0.05 -0.04 2.09 2.22 2jmlA6 GLU 23 HB3 0.09 0.05 0.06 -0.04 1.99 2.16 2jmlA6 GLU 23 HG2 0.05 0.06 -0.23 -0.04 2.34 2.18 2jmlA6 GLU 23 HG3 0.06 -0.02 -0.09 -0.04 2.34 2.25 2jmlA6 ARG 24 H 0.08 0.43 -0.46 -0.55 8.46 7.97 2jmlA6 ARG 24 HA 0.02 0.12 0.70 -0.75 4.34 4.43 2jmlA6 ARG 24 HB2 0.02 0.01 0.02 -0.04 1.90 1.91 2jmlA6 ARG 24 HB3 0.00 0.03 0.05 -0.04 1.80 1.85 2jmlA6 ARG 24 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 2jmlA6 ARG 24 HG3 0.00 0.01 0.09 -0.04 1.67 1.74 2jmlA6 ARG 24 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2jmlA6 ARG 24 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 2jmlA6 ARG 25 H 0.02 0.28 0.06 -0.55 8.46 8.27 2jmlA6 ARG 25 HA -0.26 0.09 0.67 -0.75 4.34 4.09 2jmlA6 ARG 25 HB2 -0.02 0.05 -0.19 -0.04 1.90 1.70 2jmlA6 ARG 25 HB3 -1.13 -0.03 -0.11 -0.04 1.80 0.48 2jmlA6 ARG 25 HG2 -0.28 -0.01 0.00 -0.04 1.67 1.33 2jmlA6 ARG 25 HG3 -0.09 0.02 -0.08 -0.04 1.67 1.48 2jmlA6 ARG 25 HD2 0.17 -0.03 -0.15 -0.04 3.22 3.17 2jmlA6 ARG 25 HD3 0.18 -0.03 -0.09 -0.04 3.22 3.24 2jmlA6 TYR 26 H 0.03 0.49 0.22 -0.55 8.29 8.47 2jmlA6 TYR 26 HA 0.03 0.15 0.74 -0.75 4.56 4.72 2jmlA6 TYR 26 HB2 -0.03 -0.09 -0.03 -0.04 3.06 2.88 2jmlA6 TYR 26 HB3 -0.06 -0.00 0.04 -0.04 2.98 2.92 2jmlA6 TYR 26 HD2 -0.06 0.02 -0.01 -0.04 7.15 7.05 2jmlA6 TYR 26 HE2 0.11 -0.04 -0.08 -0.04 6.85 6.80 2jmlA6 GLY 27 H 0.20 0.61 0.16 -0.55 8.43 8.85 2jmlA6 GLY 27 HA2 0.15 0.11 0.29 -0.51 4.01 4.05 2jmlA6 GLY 27 HA3 0.13 0.10 0.55 -0.51 4.01 4.28 2jmlA6 PHE 28 H 0.28 0.06 -0.41 -0.55 8.34 7.71 2jmlA6 PHE 28 HA 0.05 -0.06 0.30 -0.75 4.62 4.15 2jmlA6 PHE 28 HB2 -0.11 0.06 -0.03 -0.04 3.15 3.03 2jmlA6 PHE 28 HB3 -0.27 -0.01 -0.02 -0.04 3.06 2.72 2jmlA6 PHE 28 HD2 -0.65 0.01 -0.18 -0.04 7.28 6.43 2jmlA6 PHE 28 HE2 -0.42 -0.02 -0.08 -0.04 7.38 6.82 2jmlA6 PHE 28 HZ -0.14 -0.09 -0.28 -0.04 7.32 6.77 2jmlA6 PRO 29 HA -0.60 -0.00 0.36 -0.51 4.44 3.68 2jmlA6 PRO 29 HB2 -0.20 0.02 -0.13 -0.04 2.28 1.93 2jmlA6 PRO 29 HB3 -0.73 -0.01 0.02 -0.04 2.02 1.26 2jmlA6 PRO 29 HG2 -0.52 0.04 -0.02 -0.04 2.03 1.49 2jmlA6 PRO 29 HG3 -0.45 -0.04 -0.03 -0.04 2.03 1.48 2jmlA6 PRO 29 HD2 0.22 0.15 0.37 -0.04 3.68 4.38 2jmlA6 PRO 29 HD3 -0.09 0.03 0.08 -0.04 3.65 3.63 2jmlA6 ARG 30 H 0.08 0.01 0.11 -0.55 8.46 8.10 2jmlA6 ARG 30 HA 0.13 0.39 0.63 -0.75 4.34 4.74 2jmlA6 ARG 30 HB2 0.09 -0.13 0.12 -0.04 1.90 1.94 2jmlA6 ARG 30 HB3 0.05 0.05 -0.01 -0.04 1.80 1.84 2jmlA6 ARG 30 HG2 0.08 0.07 0.04 -0.04 1.67 1.82 2jmlA6 ARG 30 HG3 0.12 0.01 -0.26 -0.04 1.67 1.50 2jmlA6 ARG 30 HD2 0.07 0.04 -0.03 -0.04 3.22 3.26 2jmlA6 ARG 30 HD3 0.08 -0.06 -0.02 -0.04 3.22 3.18 2jmlA6 PRO 31 HA -0.95 0.11 0.57 -0.51 4.44 3.66 2jmlA6 PRO 31 HB2 -0.25 0.04 0.08 -0.04 2.28 2.12 2jmlA6 PRO 31 HB3 -0.40 -0.07 0.10 -0.04 2.02 1.61 2jmlA6 PRO 31 HG2 -0.05 0.01 0.09 -0.04 2.03 2.04 2jmlA6 PRO 31 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 2jmlA6 PRO 31 HD2 0.05 0.07 0.28 -0.04 3.68 4.05 2jmlA6 PRO 31 HD3 0.15 0.29 0.29 -0.04 3.65 4.34 2jmlA6 LEU 32 H -0.35 0.50 0.25 -0.55 8.37 8.22 2jmlA6 LEU 32 HA -0.07 0.07 0.42 -0.75 4.35 4.02 2jmlA6 LEU 32 HB2 -0.08 -0.03 -0.11 -0.04 1.64 1.38 2jmlA6 LEU 32 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.56 2jmlA6 LEU 32 HG -0.14 0.05 -0.30 -0.04 1.64 1.21 2jmlA6 LEU 32 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.71 2jmlA6 LEU 32 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2jmlA6 ARG 33 H -0.03 0.10 0.12 -0.55 8.46 8.09 2jmlA6 ARG 33 HA -0.03 0.14 0.55 -0.75 4.34 4.25 2jmlA6 ARG 33 HB2 -0.01 0.04 0.14 -0.04 1.90 2.03 2jmlA6 ARG 33 HB3 -0.01 -0.04 0.22 -0.04 1.80 1.93 2jmlA6 ARG 33 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.55 2jmlA6 ARG 33 HG3 -0.01 0.05 0.04 -0.04 1.67 1.71 2jmlA6 ARG 33 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2jmlA6 ARG 33 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.21 2jmlA6 SER 34 H -0.03 0.49 0.32 -0.55 8.46 8.69 2jmlA6 SER 34 HA -0.01 0.04 0.37 -0.75 4.49 4.14 2jmlA6 SER 34 HB2 -0.03 0.03 -0.12 -0.04 3.95 3.79 2jmlA6 SER 34 HB3 -0.01 -0.16 0.16 -0.04 3.93 3.88 2jmlA6 GLU 35 H -0.00 0.06 0.12 -0.55 8.60 8.24 2jmlA6 GLU 35 HA 0.01 0.07 0.48 -0.75 4.29 4.11 2jmlA6 GLU 35 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 2jmlA6 GLU 35 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 2jmlA6 GLU 35 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.23 2jmlA6 GLU 35 HG3 0.03 -0.02 -0.28 -0.04 2.34 2.02 2jmlA6 GLY 36 H 0.05 0.03 0.10 -0.55 8.43 8.07 2jmlA6 GLY 36 HA2 0.22 -0.18 0.40 -0.51 4.01 3.95 2jmlA6 GLY 36 HA3 0.14 0.24 0.79 -0.51 4.01 4.67 2jmlA6 ASN 37 H 0.06 -0.02 0.19 -0.55 8.53 8.21 2jmlA6 ASN 37 HA -0.01 0.28 0.84 -0.75 4.76 5.11 2jmlA6 ASN 37 HB2 -0.04 -0.11 0.22 -0.04 2.88 2.90 2jmlA6 ASN 37 HB3 -0.04 0.08 0.05 -0.04 2.79 2.84 2jmlA6 ASN 37 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2jmlA6 ASN 37 HD22 -0.00 0.02 0.01 -0.04 7.74 7.72 2jmlA6 ASN 38 H -0.26 0.03 0.17 -0.55 8.53 7.92 2jmlA6 ASN 38 HA -0.21 0.13 0.47 -0.75 4.76 4.40 2jmlA6 ASN 38 HB2 -0.34 0.02 0.14 -0.04 2.88 2.66 2jmlA6 ASN 38 HB3 -1.15 -0.06 0.11 -0.04 2.79 1.65 2jmlA6 ASN 38 HD21 -1.16 -0.04 -0.16 -0.04 7.03 5.63 2jmlA6 ASN 38 HD22 -0.18 0.00 -0.04 -0.04 7.74 7.48 2jmlA6 TYR 39 H -0.25 -0.01 -0.34 -0.55 8.29 7.13 2jmlA6 TYR 39 HA 0.03 0.10 0.78 -0.75 4.56 4.71 2jmlA6 TYR 39 HB2 0.01 0.06 -0.16 -0.04 3.06 2.92 2jmlA6 TYR 39 HB3 0.02 -0.06 0.02 -0.04 2.98 2.91 2jmlA6 TYR 39 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.07 2jmlA6 TYR 39 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 2jmlA6 ARG 40 H 0.17 -0.01 0.18 -0.55 8.46 8.24 2jmlA6 ARG 40 HA -0.01 0.31 0.86 -0.75 4.34 4.75 2jmlA6 ARG 40 HB2 0.22 -0.15 0.10 -0.04 1.90 2.03 2jmlA6 ARG 40 HB3 -0.15 0.09 0.02 -0.04 1.80 1.72 2jmlA6 ARG 40 HG2 0.05 0.06 -0.00 -0.04 1.67 1.73 2jmlA6 ARG 40 HG3 -0.01 0.17 -0.01 -0.04 1.67 1.78 2jmlA6 ARG 40 HD2 0.04 -0.13 -0.63 -0.04 3.22 2.46 2jmlA6 ARG 40 HD3 0.08 -0.08 -0.11 -0.04 3.22 3.07 2jmlA6 VAL 41 H -0.14 0.32 0.18 -0.55 8.24 8.05 2jmlA6 VAL 41 HA -0.02 0.11 0.72 -0.75 4.13 4.19 2jmlA6 VAL 41 HB -0.07 -0.01 -0.02 -0.04 2.12 1.98 2jmlA6 VAL 41 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.88 2jmlA6 VAL 41 HG23 -0.11 0.01 0.07 -0.04 0.95 0.87 2jmlA6 TYR 42 H 0.07 0.66 0.41 -0.55 8.29 8.88 2jmlA6 TYR 42 HA -0.01 0.12 0.82 -0.75 4.56 4.74 2jmlA6 TYR 42 HB2 -0.01 -0.00 -0.15 -0.04 3.06 2.86 2jmlA6 TYR 42 HB3 -0.03 0.02 -0.09 -0.04 2.98 2.85 2jmlA6 TYR 42 HD2 -0.02 -0.08 -0.21 -0.04 7.15 6.80 2jmlA6 TYR 42 HE2 -0.01 -0.03 -0.60 -0.04 6.85 6.16 2jmlA6 SER 43 H 0.14 0.17 0.19 -0.55 8.46 8.40 2jmlA6 SER 43 HA 0.03 0.26 0.80 -0.75 4.49 4.84 2jmlA6 SER 43 HB2 -0.02 0.01 0.21 -0.04 3.95 4.11 2jmlA6 SER 43 HB3 0.02 0.14 0.14 -0.04 3.93 4.18 2jmlA6 ARG 44 H -0.03 0.33 0.22 -0.55 8.46 8.43 2jmlA6 ARG 44 HA -0.00 0.11 0.52 -0.75 4.34 4.22 2jmlA6 ARG 44 HB2 -0.03 0.13 0.15 -0.04 1.90 2.11 2jmlA6 ARG 44 HB3 -0.07 0.04 0.03 -0.04 1.80 1.75 2jmlA6 ARG 44 HG2 -0.01 0.05 0.00 -0.04 1.67 1.67 2jmlA6 ARG 44 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.63 2jmlA6 ARG 44 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 2jmlA6 ARG 44 HD3 0.01 0.02 -0.08 -0.04 3.22 3.12 2jmlA6 GLU 45 H -0.04 0.08 -0.09 -0.55 8.60 8.00 2jmlA6 GLU 45 HA -0.02 0.12 0.47 -0.75 4.29 4.11 2jmlA6 GLU 45 HB2 -0.01 0.10 0.03 -0.04 2.09 2.17 2jmlA6 GLU 45 HB3 -0.05 0.04 0.07 -0.04 1.99 2.00 2jmlA6 GLU 45 HG2 -0.04 -0.12 0.10 -0.04 2.34 2.23 2jmlA6 GLU 45 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 2jmlA6 GLU 46 H 0.01 0.02 -0.21 -0.55 8.60 7.87 2jmlA6 GLU 46 HA -0.01 0.13 0.55 -0.75 4.29 4.21 2jmlA6 GLU 46 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 2jmlA6 GLU 46 HB3 -0.15 0.03 -0.06 -0.04 1.99 1.77 2jmlA6 GLU 46 HG2 0.06 0.03 0.02 -0.04 2.34 2.41 2jmlA6 GLU 46 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 2jmlA6 VAL 47 H -0.02 0.29 -0.30 -0.55 8.24 7.66 2jmlA6 VAL 47 HA -0.06 0.00 0.28 -0.75 4.13 3.60 2jmlA6 VAL 47 HB -0.01 0.05 0.13 -0.04 2.12 2.25 2jmlA6 VAL 47 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.81 2jmlA6 VAL 47 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.80 2jmlA6 GLU 48 H -0.00 0.58 -0.14 -0.55 8.60 8.49 2jmlA6 GLU 48 HA 0.02 0.02 0.41 -0.75 4.29 3.98 2jmlA6 GLU 48 HB2 0.00 0.04 0.12 -0.04 2.09 2.21 2jmlA6 GLU 48 HB3 0.01 0.08 0.15 -0.04 1.99 2.19 2jmlA6 GLU 48 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 2jmlA6 GLU 48 HG3 0.02 -0.00 -0.12 -0.04 2.34 2.19 2jmlA6 ALA 49 H 0.05 0.42 -0.14 -0.55 8.40 8.19 2jmlA6 ALA 49 HA 0.07 0.01 0.43 -0.75 4.34 4.10 2jmlA6 ALA 49 HB3 0.18 0.04 0.12 -0.04 1.41 1.72 2jmlA6 VAL 50 H 0.08 0.74 -0.03 -0.55 8.24 8.49 2jmlA6 VAL 50 HA 0.36 -0.02 0.27 -0.75 4.13 3.98 2jmlA6 VAL 50 HB -0.03 0.04 0.04 -0.04 2.12 2.13 2jmlA6 VAL 50 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.94 2jmlA6 VAL 50 HG23 -0.46 0.00 -0.06 -0.04 0.95 0.40 2jmlA6 ARG 51 H 0.06 0.72 -0.21 -0.55 8.46 8.48 2jmlA6 ARG 51 HA 0.06 -0.02 0.52 -0.75 4.34 4.15 2jmlA6 ARG 51 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 2jmlA6 ARG 51 HB3 0.03 0.12 0.16 -0.04 1.80 2.07 2jmlA6 ARG 51 HG2 0.03 -0.06 0.02 -0.04 1.67 1.62 2jmlA6 ARG 51 HG3 0.02 -0.02 0.00 -0.04 1.67 1.63 2jmlA6 ARG 51 HD2 0.02 0.04 -0.15 -0.04 3.22 3.10 2jmlA6 ARG 51 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 2jmlA6 ARG 52 H 0.06 0.54 -0.07 -0.55 8.46 8.44 2jmlA6 ARG 52 HA 0.04 -0.00 0.55 -0.75 4.34 4.17 2jmlA6 ARG 52 HB2 0.04 0.18 0.24 -0.04 1.90 2.32 2jmlA6 ARG 52 HB3 0.02 -0.05 0.00 -0.04 1.80 1.73 2jmlA6 ARG 52 HG2 0.02 -0.05 0.06 -0.04 1.67 1.65 2jmlA6 ARG 52 HG3 0.02 0.03 0.05 -0.04 1.67 1.73 2jmlA6 ARG 52 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2jmlA6 ARG 52 HD3 0.01 0.02 -0.00 -0.04 3.22 3.21 2jmlA6 VAL 53 H 0.11 0.85 0.02 -0.55 8.24 8.67 2jmlA6 VAL 53 HA 0.05 -0.06 0.31 -0.75 4.13 3.67 2jmlA6 VAL 53 HB 0.29 0.05 0.06 -0.04 2.12 2.48 2jmlA6 VAL 53 HG13 0.05 0.00 -0.19 -0.04 0.97 0.79 2jmlA6 VAL 53 HG23 -0.12 -0.00 -0.19 -0.04 0.95 0.60 2jmlA6 ALA 54 H 0.24 0.76 -0.09 -0.55 8.40 8.77 2jmlA6 ALA 54 HA 0.18 -0.04 0.33 -0.75 4.34 4.06 2jmlA6 ALA 54 HB3 0.10 0.02 0.08 -0.04 1.41 1.57 2jmlA6 ARG 55 H 0.08 0.49 -0.27 -0.55 8.46 8.21 2jmlA6 ARG 55 HA 0.03 0.03 0.57 -0.75 4.34 4.23 2jmlA6 ARG 55 HB2 0.03 0.08 0.14 -0.04 1.90 2.11 2jmlA6 ARG 55 HB3 0.03 0.06 0.18 -0.04 1.80 2.03 2jmlA6 ARG 55 HG2 0.02 -0.03 -0.08 -0.04 1.67 1.55 2jmlA6 ARG 55 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 2jmlA6 ARG 55 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 2jmlA6 ARG 55 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.15 2jmlA6 LEU 56 H 0.05 0.78 0.04 -0.55 8.37 8.69 2jmlA6 LEU 56 HA 0.02 0.04 0.49 -0.75 4.35 4.15 2jmlA6 LEU 56 HB2 0.03 0.19 0.13 -0.04 1.64 1.95 2jmlA6 LEU 56 HB3 0.01 -0.15 0.01 -0.04 1.64 1.47 2jmlA6 LEU 56 HG 0.01 0.01 0.02 -0.04 1.64 1.65 2jmlA6 LEU 56 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.82 2jmlA6 LEU 56 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 2jmlA6 ILE 57 H 0.08 0.74 -0.17 -0.55 8.25 8.35 2jmlA6 ILE 57 HA 0.06 -0.30 0.48 -0.75 4.18 3.67 2jmlA6 ILE 57 HB 0.12 0.19 0.14 -0.04 1.89 2.30 2jmlA6 ILE 57 HG12 0.15 -0.11 -0.04 -0.04 1.49 1.45 2jmlA6 ILE 57 HG13 0.13 -0.01 -0.17 -0.04 1.21 1.12 2jmlA6 ILE 57 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.84 2jmlA6 ILE 57 HD13 0.43 0.01 -0.29 -0.04 0.88 0.99 2jmlA6 GLN 58 H 0.04 0.41 -0.35 -0.55 8.47 8.02 2jmlA6 GLN 58 HA 0.02 0.03 0.39 -0.75 4.36 4.04 2jmlA6 GLN 58 HB2 0.02 0.18 0.20 -0.04 2.15 2.51 2jmlA6 GLN 58 HB3 0.01 -0.03 0.03 -0.04 2.02 2.00 2jmlA6 GLN 58 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 2jmlA6 GLN 58 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 2jmlA6 GLN 58 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2jmlA6 GLN 58 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 2jmlA6 GLU 59 H 0.02 0.32 -0.57 -0.55 8.60 7.83 2jmlA6 GLU 59 HA 0.01 0.11 0.64 -0.75 4.29 4.29 2jmlA6 GLU 59 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 2jmlA6 GLU 59 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 2jmlA6 GLU 59 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 2jmlA6 GLU 59 HG3 0.02 0.12 0.09 -0.04 2.34 2.52 2jmlA6 GLU 60 H 0.02 0.27 -0.13 -0.55 8.60 8.23 2jmlA6 GLU 60 HA 0.02 0.16 0.56 -0.75 4.29 4.27 2jmlA6 GLU 60 HB2 0.01 0.19 -0.04 -0.04 2.09 2.20 2jmlA6 GLU 60 HB3 0.01 -0.19 0.07 -0.04 1.99 1.84 2jmlA6 GLU 60 HG2 0.02 -0.28 -0.18 -0.04 2.34 1.86 2jmlA6 GLU 60 HG3 0.01 0.10 0.04 -0.04 2.34 2.46 2jmlA6 GLY 61 H 0.03 0.06 0.22 -0.55 8.43 8.20 2jmlA6 GLY 61 HA2 0.07 0.02 0.41 -0.51 4.01 4.00 2jmlA6 GLY 61 HA3 0.05 0.28 0.83 -0.51 4.01 4.66 2jmlA6 LEU 62 H 0.03 0.20 -0.05 -0.55 8.37 8.00 2jmlA6 LEU 62 HA 0.02 0.12 0.46 -0.75 4.35 4.20 2jmlA6 LEU 62 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 2jmlA6 LEU 62 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 2jmlA6 LEU 62 HG -0.02 -0.06 -0.21 -0.04 1.64 1.31 2jmlA6 LEU 62 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.92 2jmlA6 LEU 62 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.86 2jmlA6 SER 63 H 0.01 0.11 -0.24 -0.55 8.46 7.79 2jmlA6 SER 63 HA -0.06 -0.14 0.33 -0.75 4.49 3.86 2jmlA6 SER 63 HB2 0.03 0.03 -0.20 -0.04 3.95 3.77 2jmlA6 SER 63 HB3 -0.01 0.07 0.03 -0.04 3.93 3.99 2jmlA6 VAL 64 H 0.08 0.56 -0.54 -0.55 8.24 7.78 2jmlA6 VAL 64 HA 0.18 0.05 0.52 -0.75 4.13 4.12 2jmlA6 VAL 64 HB 0.18 0.09 0.16 -0.04 2.12 2.51 2jmlA6 VAL 64 HG13 0.50 -0.00 -0.12 -0.04 0.97 1.31 2jmlA6 VAL 64 HG23 0.43 -0.01 0.05 -0.04 0.95 1.38 2jmlA6 SER 65 H -0.05 0.33 0.05 -0.55 8.46 8.25 2jmlA6 SER 65 HA -0.71 0.14 0.58 -0.75 4.49 3.76 2jmlA6 SER 65 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 2jmlA6 SER 65 HB3 -0.07 -0.00 0.12 -0.04 3.93 3.93 2jmlA6 GLU 66 H -0.12 0.60 0.06 -0.55 8.60 8.59 2jmlA6 GLU 66 HA -0.13 0.09 0.21 -0.75 4.29 3.70 2jmlA6 GLU 66 HB2 -0.06 0.04 -0.09 -0.04 2.09 1.93 2jmlA6 GLU 66 HB3 -0.08 -0.09 -0.12 -0.04 1.99 1.66 2jmlA6 GLU 66 HG2 -0.05 -0.00 -0.11 -0.04 2.34 2.14 2jmlA6 GLU 66 HG3 -0.08 0.00 -0.09 -0.04 2.34 2.13 2jmlA6 ALA 67 H -0.18 0.27 -0.05 -0.55 8.40 7.90 2jmlA6 ALA 67 HA -0.17 0.04 0.38 -0.75 4.34 3.83 2jmlA6 ALA 67 HB3 -0.14 0.03 0.09 -0.04 1.41 1.35 2jmlA6 ILE 68 H -0.48 0.25 -0.46 -0.55 8.25 7.01 2jmlA6 ILE 68 HA -0.96 0.01 0.56 -0.75 4.18 3.03 2jmlA6 ILE 68 HB -0.80 0.17 0.15 -0.04 1.89 1.36 2jmlA6 ILE 68 HG12 -1.95 -0.11 -0.03 -0.04 1.49 -0.64 2jmlA6 ILE 68 HG13 -1.04 0.03 0.05 -0.04 1.21 0.21 2jmlA6 ILE 68 HG23 -0.54 -0.02 -0.12 -0.04 0.93 0.21 2jmlA6 ILE 68 HD13 -1.32 -0.02 -0.00 -0.04 0.88 -0.50 2jmlA6 ALA 69 H -0.35 0.66 -0.04 -0.55 8.40 8.13 2jmlA6 ALA 69 HA -0.18 0.03 0.38 -0.75 4.34 3.82 2jmlA6 ALA 69 HB3 -0.15 0.01 0.10 -0.04 1.41 1.33 2jmlA6 GLN 70 H -0.18 0.68 -0.10 -0.55 8.47 8.32 2jmlA6 GLN 70 HA -0.09 0.00 0.44 -0.75 4.36 3.95 2jmlA6 GLN 70 HB2 -0.15 0.02 0.20 -0.04 2.15 2.18 2jmlA6 GLN 70 HB3 -0.09 -0.02 0.02 -0.04 2.02 1.89 2jmlA6 GLN 70 HG2 -0.07 -0.02 0.01 -0.04 2.40 2.27 2jmlA6 GLN 70 HG3 -0.10 0.09 0.02 -0.04 2.39 2.36 2jmlA6 GLN 70 HE21 -0.06 0.00 -0.11 -0.04 6.97 6.76 2jmlA6 GLN 70 HE22 -0.05 -0.05 -0.11 -0.04 7.69 7.44 2jmlA6 VAL 71 H -0.22 0.62 -0.01 -0.55 8.24 8.08 2jmlA6 VAL 71 HA -0.08 -0.01 0.24 -0.75 4.13 3.52 2jmlA6 VAL 71 HB -0.16 -0.01 0.14 -0.04 2.12 2.06 2jmlA6 VAL 71 HG13 -0.37 0.01 0.00 -0.04 0.97 0.57 2jmlA6 VAL 71 HG23 0.01 -0.03 0.02 -0.04 0.95 0.91 2jmlA6 LYS 72 H -0.19 0.49 -0.39 -0.55 8.42 7.78 2jmlA6 LYS 72 HA -0.05 0.02 0.67 -0.75 4.32 4.21 2jmlA6 LYS 72 HB2 -0.13 0.07 0.10 -0.04 1.87 1.87 2jmlA6 LYS 72 HB3 -0.06 -0.06 -0.01 -0.04 1.79 1.62 2jmlA6 LYS 72 HG2 -0.09 -0.08 -0.05 -0.04 1.46 1.20 2jmlA6 LYS 72 HG3 -0.19 -0.00 -0.12 -0.04 1.46 1.11 2jmlA6 LYS 72 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2jmlA6 LYS 72 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.56 2jmlA6 LYS 72 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.86 2jmlA6 LYS 72 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2jmlA6 THR 73 H -0.09 0.49 0.04 -0.55 8.28 8.18 2jmlA6 THR 73 HA -0.04 0.05 0.74 -0.75 4.39 4.39 2jmlA6 THR 73 HB -0.05 -0.02 0.11 -0.04 4.32 4.31 2jmlA6 THR 73 HG23 -0.06 -0.01 0.02 -0.04 1.22 1.14 2jmlA6 GLU 74 H -0.05 0.59 0.04 -0.55 8.60 8.63 2jmlA6 GLU 74 HA -0.03 -0.00 0.51 -0.75 4.29 4.02 2jmlA6 GLU 74 HB2 -0.04 0.01 -0.03 -0.04 2.09 1.98 2jmlA6 GLU 74 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 2jmlA6 GLU 74 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 2jmlA6 GLU 74 HG3 -0.05 0.03 -0.01 -0.04 2.34 2.27 2jmlA6 PRO 75 HA -0.01 0.17 0.49 -0.51 4.44 4.58 2jmlA6 PRO 75 HB2 -0.00 -0.01 -0.06 -0.04 2.28 2.16 2jmlA6 PRO 75 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 2jmlA6 PRO 75 HG2 -0.01 0.02 0.14 -0.04 2.03 2.15 2jmlA6 PRO 75 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 2jmlA6 PRO 75 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 2jmlA6 PRO 75 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 2jmlA6 PRO 76 HA 0.01 0.08 0.44 -0.51 4.44 4.46 2jmlA6 PRO 76 HB2 0.01 -0.08 0.17 -0.04 2.28 2.34 2jmlA6 PRO 76 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2jmlA6 PRO 76 HG2 0.01 -0.03 0.13 -0.04 2.03 2.09 2jmlA6 PRO 76 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2jmlA6 PRO 76 HD2 0.00 0.03 0.17 -0.04 3.68 3.84 2jmlA6 PRO 76 HD3 0.00 0.36 0.22 -0.04 3.65 4.19 2jmlA6 ARG 77 H 0.00 0.73 0.03 -0.55 8.46 8.68 2jmlA6 ARG 77 HA 0.01 -0.02 0.47 -0.75 4.34 4.04 2jmlA6 ARG 77 HB2 0.01 0.01 -0.35 -0.04 1.90 1.52 2jmlA6 ARG 77 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.75 2jmlA6 ARG 77 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.57 2jmlA6 ARG 77 HG3 0.01 0.07 -0.02 -0.04 1.67 1.69 2jmlA6 ARG 77 HD2 0.01 -0.03 0.15 -0.04 3.22 3.32 2jmlA6 ARG 77 HD3 0.01 0.06 0.05 -0.04 3.22 3.30 2jmlA6 GLU 78 H 0.00 0.12 0.00 -0.55 8.60 8.18 2jmlA6 GLU 78 HA 0.00 0.21 0.56 -0.75 4.29 4.30 2jmlA6 GLU 78 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.09 2jmlA6 GLU 78 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 2jmlA6 GLU 78 HG2 0.00 0.05 0.05 -0.04 2.34 2.41 2jmlA6 GLU 78 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30