============================================================================= 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 7.153 9.070 4.785 -99.200 -91.000 TRP 25 1.040 -5.904 -11.996 -3.038 -99.200 -91.000 TRP6 25 1.020 -6.461 -10.161 -1.601 -99.200 -91.000 TYR 29 0.840 -6.162 -12.888 -8.592 -99.200 -91.000 PHE 31 1.000 -5.458 -5.583 -4.091 -99.200 -91.000 TYR 42 0.840 11.376 -9.197 7.281 -99.200 -91.000 TYR 45 0.840 2.243 -4.541 0.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmlA13 GLY -2 HA2 0.02 -0.06 0.22 -0.51 4.01 3.68 2jmlA13 GLY -2 HA3 0.02 -0.04 0.15 -0.51 4.01 3.62 2jmlA13 SER -1 H 0.04 0.23 0.17 -0.55 8.46 8.35 2jmlA13 SER -1 HA 0.04 0.03 0.29 -0.75 4.49 4.10 2jmlA13 SER -1 HB2 0.01 -0.03 -0.15 -0.04 3.95 3.74 2jmlA13 SER -1 HB3 0.00 -0.05 0.11 -0.04 3.93 3.95 2jmlA13 HIS 0 H -0.02 0.28 0.21 -0.55 8.41 8.34 2jmlA13 HIS 0 HA 0.00 0.09 0.41 -0.75 4.63 4.38 2jmlA13 HIS 0 HB2 0.00 -0.00 0.21 -0.04 3.26 3.43 2jmlA13 HIS 0 HB3 0.00 0.05 -0.14 -0.04 3.20 3.07 2jmlA13 HIS 0 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.83 2jmlA13 HIS 0 HE1 -0.00 -0.02 -0.14 -0.04 7.75 7.54 2jmlA13 MET 1 H 0.15 0.24 0.22 -0.55 8.47 8.54 2jmlA13 MET 1 HA -0.21 0.13 0.53 -0.75 4.52 4.21 2jmlA13 MET 1 HB2 -0.01 -0.03 -0.07 -0.04 2.15 2.00 2jmlA13 MET 1 HB3 -0.01 -0.02 -0.00 -0.04 2.03 1.96 2jmlA13 MET 1 HG2 -0.09 0.01 0.18 -0.04 2.63 2.69 2jmlA13 MET 1 HG3 -0.07 0.11 -0.02 -0.04 2.56 2.53 2jmlA13 MET 1 HE3 -0.03 0.01 0.01 -0.04 2.10 2.04 2jmlA13 THR 2 H -0.01 0.31 0.22 -0.55 8.28 8.26 2jmlA13 THR 2 HA 0.06 -0.01 0.44 -0.75 4.39 4.13 2jmlA13 THR 2 HB 0.06 0.13 0.10 -0.04 4.32 4.57 2jmlA13 THR 2 HG23 0.10 -0.03 0.07 -0.04 1.22 1.31 2jmlA13 LEU 3 H 0.07 0.32 0.25 -0.55 8.37 8.46 2jmlA13 LEU 3 HA 0.03 0.18 0.79 -0.75 4.35 4.59 2jmlA13 LEU 3 HB2 0.04 -0.00 -0.01 -0.04 1.64 1.63 2jmlA13 LEU 3 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 2jmlA13 LEU 3 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 2jmlA13 LEU 3 HD13 -0.00 0.01 0.09 -0.04 0.93 0.99 2jmlA13 LEU 3 HD23 0.00 0.06 -0.18 -0.04 0.89 0.73 2jmlA13 ARG 4 H 0.05 0.12 0.18 -0.55 8.46 8.26 2jmlA13 ARG 4 HA 0.18 0.37 0.93 -0.75 4.34 5.07 2jmlA13 ARG 4 HB2 0.06 -0.09 0.06 -0.04 1.90 1.88 2jmlA13 ARG 4 HB3 0.13 -0.03 0.10 -0.04 1.80 1.96 2jmlA13 ARG 4 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2jmlA13 ARG 4 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.61 2jmlA13 ARG 4 HD2 0.14 -0.09 -0.36 -0.04 3.22 2.86 2jmlA13 ARG 4 HD3 0.06 0.04 -0.46 -0.04 3.22 2.82 2jmlA13 ILE 5 H 0.29 0.64 0.29 -0.55 8.25 8.91 2jmlA13 ILE 5 HA -0.13 0.04 0.33 -0.75 4.18 3.67 2jmlA13 ILE 5 HB 0.17 0.14 0.14 -0.04 1.89 2.31 2jmlA13 ILE 5 HG12 -0.05 0.11 -0.03 -0.04 1.49 1.48 2jmlA13 ILE 5 HG13 -0.10 -0.10 0.01 -0.04 1.21 0.97 2jmlA13 ILE 5 HG23 0.08 -0.00 -0.02 -0.04 0.93 0.95 2jmlA13 ILE 5 HD13 -0.51 0.01 -0.01 -0.04 0.88 0.33 2jmlA13 ARG 6 H 0.07 0.10 -0.33 -0.55 8.46 7.75 2jmlA13 ARG 6 HA 0.01 0.08 0.40 -0.75 4.34 4.08 2jmlA13 ARG 6 HB2 0.07 -0.02 0.09 -0.04 1.90 2.00 2jmlA13 ARG 6 HB3 0.03 0.04 0.01 -0.04 1.80 1.83 2jmlA13 ARG 6 HG2 0.02 0.04 -0.02 -0.04 1.67 1.68 2jmlA13 ARG 6 HG3 0.02 -0.00 0.07 -0.04 1.67 1.72 2jmlA13 ARG 6 HD2 0.11 -0.03 0.01 -0.04 3.22 3.27 2jmlA13 ARG 6 HD3 0.06 0.04 -0.00 -0.04 3.22 3.27 2jmlA13 THR 7 H 0.02 0.33 -0.22 -0.55 8.28 7.86 2jmlA13 THR 7 HA -0.00 0.09 0.43 -0.75 4.39 4.16 2jmlA13 THR 7 HB 0.02 0.13 0.10 -0.04 4.32 4.53 2jmlA13 THR 7 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 2jmlA13 ILE 8 H -0.03 0.20 -0.20 -0.55 8.25 7.67 2jmlA13 ILE 8 HA -0.04 0.08 0.35 -0.75 4.18 3.81 2jmlA13 ILE 8 HB -0.14 0.07 0.11 -0.04 1.89 1.89 2jmlA13 ILE 8 HG12 -0.06 -0.00 -0.11 -0.04 1.49 1.28 2jmlA13 ILE 8 HG13 -0.06 0.05 -0.14 -0.04 1.21 1.02 2jmlA13 ILE 8 HG23 -0.10 0.00 -0.11 -0.04 0.93 0.69 2jmlA13 ILE 8 HD13 -0.37 -0.01 -0.15 -0.04 0.88 0.31 2jmlA13 ALA 9 H -0.06 0.72 -0.03 -0.55 8.40 8.49 2jmlA13 ALA 9 HA -0.07 -0.02 0.37 -0.75 4.34 3.86 2jmlA13 ALA 9 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 2jmlA13 ARG 10 H -0.02 0.52 -0.18 -0.55 8.46 8.23 2jmlA13 ARG 10 HA -0.02 -0.04 0.30 -0.75 4.34 3.84 2jmlA13 ARG 10 HB2 -0.01 0.08 0.23 -0.04 1.90 2.15 2jmlA13 ARG 10 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 2jmlA13 ARG 10 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 2jmlA13 ARG 10 HG3 -0.00 -0.07 -0.04 -0.04 1.67 1.51 2jmlA13 ARG 10 HD2 -0.01 0.00 0.05 -0.04 3.22 3.22 2jmlA13 ARG 10 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.15 2jmlA13 MET 11 H -0.02 0.32 -0.71 -0.55 8.47 7.52 2jmlA13 MET 11 HA -0.01 0.04 0.51 -0.75 4.52 4.31 2jmlA13 MET 11 HB2 -0.02 0.05 0.08 -0.04 2.15 2.23 2jmlA13 MET 11 HB3 -0.00 -0.04 0.03 -0.04 2.03 1.98 2jmlA13 MET 11 HG2 -0.00 -0.05 0.05 -0.04 2.63 2.59 2jmlA13 MET 11 HG3 -0.01 0.14 0.10 -0.04 2.56 2.75 2jmlA13 MET 11 HE3 -0.00 -0.02 -0.02 -0.04 2.10 2.02 2jmlA13 THR 12 H -0.02 0.38 -0.01 -0.55 8.28 8.08 2jmlA13 THR 12 HA -0.01 0.17 0.37 -0.75 4.39 4.17 2jmlA13 THR 12 HB -0.01 0.20 -0.07 -0.04 4.32 4.40 2jmlA13 THR 12 HG23 -0.02 -0.06 -0.11 -0.04 1.22 0.98 2jmlA13 GLY 13 H -0.03 0.65 0.19 -0.55 8.43 8.70 2jmlA13 GLY 13 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.76 2jmlA13 GLY 13 HA3 -0.03 0.17 0.51 -0.51 4.01 4.15 2jmlA13 ILE 14 H -0.03 0.63 -0.45 -0.55 8.25 7.84 2jmlA13 ILE 14 HA -0.04 0.08 0.30 -0.75 4.18 3.76 2jmlA13 ILE 14 HB -0.03 0.03 0.09 -0.04 1.89 1.94 2jmlA13 ILE 14 HG12 -0.02 0.07 -0.02 -0.04 1.49 1.49 2jmlA13 ILE 14 HG13 -0.03 -0.10 -0.07 -0.04 1.21 0.97 2jmlA13 ILE 14 HG23 -0.02 0.04 0.08 -0.04 0.93 0.99 2jmlA13 ILE 14 HD13 -0.03 0.00 -0.21 -0.04 0.88 0.60 2jmlA13 ARG 15 H -0.06 0.13 -0.29 -0.55 8.46 7.68 2jmlA13 ARG 15 HA -0.16 0.10 0.39 -0.75 4.34 3.92 2jmlA13 ARG 15 HB2 -0.16 -0.01 0.06 -0.04 1.90 1.75 2jmlA13 ARG 15 HB3 -0.07 0.08 0.04 -0.04 1.80 1.81 2jmlA13 ARG 15 HG2 -0.06 -0.06 -0.01 -0.04 1.67 1.50 2jmlA13 ARG 15 HG3 -0.11 -0.04 -0.19 -0.04 1.67 1.30 2jmlA13 ARG 15 HD2 -0.05 0.24 -0.03 -0.04 3.22 3.34 2jmlA13 ARG 15 HD3 -0.06 -0.04 -0.12 -0.04 3.22 2.96 2jmlA13 GLU 16 H -0.10 0.63 -0.42 -0.55 8.60 8.17 2jmlA13 GLU 16 HA -0.14 -0.03 0.39 -0.75 4.29 3.76 2jmlA13 GLU 16 HB2 -0.07 0.01 0.17 -0.04 2.09 2.16 2jmlA13 GLU 16 HB3 -0.07 0.09 0.10 -0.04 1.99 2.07 2jmlA13 GLU 16 HG2 -0.07 -0.05 0.04 -0.04 2.34 2.22 2jmlA13 GLU 16 HG3 -0.06 -0.05 0.05 -0.04 2.34 2.24 2jmlA13 ALA 17 H -0.11 0.36 -0.18 -0.55 8.40 7.92 2jmlA13 ALA 17 HA -0.10 0.05 0.40 -0.75 4.34 3.94 2jmlA13 ALA 17 HB3 -0.08 0.05 0.08 -0.04 1.41 1.43 2jmlA13 THR 18 H -0.29 0.28 -0.52 -0.55 8.28 7.20 2jmlA13 THR 18 HA -0.46 0.10 0.72 -0.75 4.39 4.00 2jmlA13 THR 18 HB -0.35 -0.01 0.12 -0.04 4.32 4.04 2jmlA13 THR 18 HG23 -1.39 0.01 -0.04 -0.04 1.22 -0.25 2jmlA13 LEU 19 H -0.53 0.61 0.15 -0.55 8.37 8.06 2jmlA13 LEU 19 HA -0.37 0.08 0.39 -0.75 4.35 3.70 2jmlA13 LEU 19 HB2 -0.19 0.01 0.21 -0.04 1.64 1.62 2jmlA13 LEU 19 HB3 -0.13 0.01 0.03 -0.04 1.64 1.50 2jmlA13 LEU 19 HG -0.35 0.13 -0.05 -0.04 1.64 1.32 2jmlA13 LEU 19 HD13 -0.13 -0.03 -0.15 -0.04 0.93 0.57 2jmlA13 LEU 19 HD23 -0.12 0.00 -0.04 -0.04 0.89 0.70 2jmlA13 ARG 20 H -0.16 0.65 0.03 -0.55 8.46 8.43 2jmlA13 ARG 20 HA 0.00 0.04 0.41 -0.75 4.34 4.04 2jmlA13 ARG 20 HB2 -0.07 0.09 0.05 -0.04 1.90 1.93 2jmlA13 ARG 20 HB3 -0.02 0.00 -0.01 -0.04 1.80 1.73 2jmlA13 ARG 20 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.63 2jmlA13 ARG 20 HG3 -0.05 -0.02 0.06 -0.04 1.67 1.61 2jmlA13 ARG 20 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 2jmlA13 ARG 20 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2jmlA13 ALA 21 H -0.15 0.14 -0.62 -0.55 8.40 7.23 2jmlA13 ALA 21 HA 0.01 0.05 0.63 -0.75 4.34 4.27 2jmlA13 ALA 21 HB3 -0.04 0.02 0.18 -0.04 1.41 1.53 2jmlA13 TRP 22 H -0.00 0.77 0.05 -0.55 7.97 8.24 2jmlA13 TRP 22 HA 0.22 -0.10 0.34 -0.75 4.62 4.32 2jmlA13 TRP 22 HB2 0.16 0.21 0.23 -0.04 3.23 3.79 2jmlA13 TRP 22 HB3 0.35 -0.09 0.16 -0.04 3.23 3.60 2jmlA13 TRP 22 HD1 0.34 -0.08 -0.00 -0.04 7.22 7.43 2jmlA13 TRP 22 HE1 0.12 -0.09 0.02 -0.04 10.20 10.21 2jmlA13 TRP 22 HE3 0.10 0.20 0.03 -0.04 7.59 7.89 2jmlA13 TRP 22 HZ2 0.07 -0.05 -0.12 -0.04 7.44 7.30 2jmlA13 TRP 22 HZ3 0.05 -0.07 -0.07 -0.04 7.13 7.01 2jmlA13 TRP 22 HH2 0.14 -0.05 -0.08 -0.04 7.19 7.16 2jmlA13 GLU 23 H 0.23 0.50 -0.28 -0.55 8.60 8.51 2jmlA13 GLU 23 HA 0.18 0.03 0.31 -0.75 4.29 4.05 2jmlA13 GLU 23 HB2 0.10 0.02 0.10 -0.04 2.09 2.27 2jmlA13 GLU 23 HB3 0.07 0.14 0.06 -0.04 1.99 2.21 2jmlA13 GLU 23 HG2 0.09 0.01 0.02 -0.04 2.34 2.42 2jmlA13 GLU 23 HG3 0.11 -0.03 0.00 -0.04 2.34 2.38 2jmlA13 ARG 24 H 0.09 0.48 -0.22 -0.55 8.46 8.26 2jmlA13 ARG 24 HA 0.03 0.13 0.73 -0.75 4.34 4.49 2jmlA13 ARG 24 HB2 0.02 -0.01 0.05 -0.04 1.90 1.93 2jmlA13 ARG 24 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 2jmlA13 ARG 24 HG2 -0.00 0.00 0.10 -0.04 1.67 1.73 2jmlA13 ARG 24 HG3 0.01 -0.00 0.04 -0.04 1.67 1.68 2jmlA13 ARG 24 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2jmlA13 ARG 24 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.17 2jmlA13 ARG 25 H 0.07 0.38 0.01 -0.55 8.46 8.37 2jmlA13 ARG 25 HA -0.22 0.08 0.53 -0.75 4.34 3.97 2jmlA13 ARG 25 HB2 0.06 0.13 -0.23 -0.04 1.90 1.82 2jmlA13 ARG 25 HB3 -0.13 -0.05 -0.09 -0.04 1.80 1.49 2jmlA13 ARG 25 HG2 -0.45 -0.02 -0.02 -0.04 1.67 1.13 2jmlA13 ARG 25 HG3 -0.12 0.02 -0.01 -0.04 1.67 1.51 2jmlA13 ARG 25 HD2 0.12 0.00 -0.11 -0.04 3.22 3.20 2jmlA13 ARG 25 HD3 0.38 -0.04 -0.08 -0.04 3.22 3.44 2jmlA13 TYR 26 H 0.09 0.51 0.10 -0.55 8.29 8.44 2jmlA13 TYR 26 HA 0.03 0.13 0.67 -0.75 4.56 4.64 2jmlA13 TYR 26 HB2 0.01 -0.11 0.02 -0.04 3.06 2.94 2jmlA13 TYR 26 HB3 -0.04 -0.00 -0.00 -0.04 2.98 2.89 2jmlA13 TYR 26 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.08 2jmlA13 TYR 26 HE2 0.09 -0.05 -0.07 -0.04 6.85 6.78 2jmlA13 GLY 27 H 0.25 0.63 0.17 -0.55 8.43 8.94 2jmlA13 GLY 27 HA2 0.16 0.13 0.27 -0.51 4.01 4.07 2jmlA13 GLY 27 HA3 0.14 0.12 0.65 -0.51 4.01 4.40 2jmlA13 PHE 28 H 0.33 0.07 -0.17 -0.55 8.34 8.02 2jmlA13 PHE 28 HA 0.08 -0.00 0.61 -0.75 4.62 4.56 2jmlA13 PHE 28 HB2 -0.08 0.07 -0.04 -0.04 3.15 3.05 2jmlA13 PHE 28 HB3 -0.22 -0.01 0.01 -0.04 3.06 2.80 2jmlA13 PHE 28 HD2 -0.49 0.02 -0.16 -0.04 7.28 6.61 2jmlA13 PHE 28 HE2 -0.34 -0.01 -0.07 -0.04 7.38 6.92 2jmlA13 PHE 28 HZ -0.10 -0.09 -0.31 -0.04 7.32 6.78 2jmlA13 PRO 29 HA -0.58 0.01 0.36 -0.51 4.44 3.72 2jmlA13 PRO 29 HB2 -0.16 0.04 -0.13 -0.04 2.28 1.99 2jmlA13 PRO 29 HB3 -0.73 -0.01 0.02 -0.04 2.02 1.25 2jmlA13 PRO 29 HG2 -0.43 0.04 -0.00 -0.04 2.03 1.60 2jmlA13 PRO 29 HG3 -0.39 -0.05 0.00 -0.04 2.03 1.56 2jmlA13 PRO 29 HD2 0.20 0.15 0.40 -0.04 3.68 4.38 2jmlA13 PRO 29 HD3 -0.01 0.03 0.04 -0.04 3.65 3.67 2jmlA13 ARG 30 H 0.09 -0.01 0.14 -0.55 8.46 8.14 2jmlA13 ARG 30 HA 0.13 0.33 0.53 -0.75 4.34 4.58 2jmlA13 ARG 30 HB2 0.05 0.09 0.05 -0.04 1.90 2.05 2jmlA13 ARG 30 HB3 0.10 0.07 0.10 -0.04 1.80 2.04 2jmlA13 ARG 30 HG2 0.08 -0.16 0.13 -0.04 1.67 1.68 2jmlA13 ARG 30 HG3 0.04 0.02 -0.03 -0.04 1.67 1.67 2jmlA13 ARG 30 HD2 0.09 0.08 0.01 -0.04 3.22 3.36 2jmlA13 ARG 30 HD3 0.14 -0.06 0.07 -0.04 3.22 3.34 2jmlA13 PRO 31 HA -0.94 0.02 0.46 -0.51 4.44 3.46 2jmlA13 PRO 31 HB2 -0.15 0.12 0.04 -0.04 2.28 2.24 2jmlA13 PRO 31 HB3 -0.15 -0.05 0.11 -0.04 2.02 1.89 2jmlA13 PRO 31 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 2jmlA13 PRO 31 HG3 0.01 0.04 0.08 -0.04 2.03 2.13 2jmlA13 PRO 31 HD2 0.04 0.08 0.25 -0.04 3.68 4.01 2jmlA13 PRO 31 HD3 0.11 0.23 0.25 -0.04 3.65 4.20 2jmlA13 LEU 32 H -0.45 0.51 0.31 -0.55 8.37 8.18 2jmlA13 LEU 32 HA -0.09 0.04 0.47 -0.75 4.35 4.01 2jmlA13 LEU 32 HB2 -0.14 0.04 -0.04 -0.04 1.64 1.45 2jmlA13 LEU 32 HB3 -0.07 -0.00 -0.12 -0.04 1.64 1.41 2jmlA13 LEU 32 HG -0.06 -0.09 -0.25 -0.04 1.64 1.19 2jmlA13 LEU 32 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2jmlA13 LEU 32 HD23 -0.09 0.00 0.06 -0.04 0.89 0.82 2jmlA13 ARG 33 H -0.04 0.09 0.10 -0.55 8.46 8.05 2jmlA13 ARG 33 HA -0.03 0.16 0.43 -0.75 4.34 4.15 2jmlA13 ARG 33 HB2 -0.02 0.03 0.14 -0.04 1.90 2.01 2jmlA13 ARG 33 HB3 -0.02 -0.05 0.22 -0.04 1.80 1.92 2jmlA13 ARG 33 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.61 2jmlA13 ARG 33 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 2jmlA13 ARG 33 HD2 -0.01 -0.00 0.04 -0.04 3.22 3.21 2jmlA13 ARG 33 HD3 -0.01 -0.03 0.06 -0.04 3.22 3.19 2jmlA13 SER 34 H -0.04 0.72 0.32 -0.55 8.46 8.92 2jmlA13 SER 34 HA -0.01 0.05 0.48 -0.75 4.49 4.26 2jmlA13 SER 34 HB2 -0.03 0.02 -0.15 -0.04 3.95 3.75 2jmlA13 SER 34 HB3 -0.00 -0.13 0.12 -0.04 3.93 3.88 2jmlA13 GLU 35 H 0.00 0.06 0.12 -0.55 8.60 8.24 2jmlA13 GLU 35 HA 0.01 0.07 0.43 -0.75 4.29 4.05 2jmlA13 GLU 35 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 2jmlA13 GLU 35 HB3 0.02 0.00 0.00 -0.04 1.99 1.98 2jmlA13 GLU 35 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 2jmlA13 GLU 35 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 2jmlA13 GLY 36 H 0.04 0.00 0.08 -0.55 8.43 8.02 2jmlA13 GLY 36 HA2 0.16 -0.17 0.43 -0.51 4.01 3.92 2jmlA13 GLY 36 HA3 0.08 0.32 0.74 -0.51 4.01 4.64 2jmlA13 ASN 37 H 0.05 0.01 0.18 -0.55 8.53 8.23 2jmlA13 ASN 37 HA -0.02 0.19 0.67 -0.75 4.76 4.85 2jmlA13 ASN 37 HB2 -0.01 0.01 0.17 -0.04 2.88 3.01 2jmlA13 ASN 37 HB3 -0.05 -0.13 0.23 -0.04 2.79 2.80 2jmlA13 ASN 37 HD21 -0.09 -0.07 -0.03 -0.04 7.03 6.79 2jmlA13 ASN 37 HD22 -0.05 0.04 -0.05 -0.04 7.74 7.64 2jmlA13 ASN 38 H -0.25 0.02 0.11 -0.55 8.53 7.86 2jmlA13 ASN 38 HA -0.18 0.17 0.44 -0.75 4.76 4.43 2jmlA13 ASN 38 HB2 -1.13 -0.01 -0.05 -0.04 2.88 1.65 2jmlA13 ASN 38 HB3 -0.34 0.05 0.07 -0.04 2.79 2.53 2jmlA13 ASN 38 HD21 -1.01 -0.01 0.06 -0.04 7.03 6.03 2jmlA13 ASN 38 HD22 -0.15 0.04 0.06 -0.04 7.74 7.65 2jmlA13 TYR 39 H -0.20 -0.02 -0.16 -0.55 8.29 7.36 2jmlA13 TYR 39 HA 0.04 0.12 0.74 -0.75 4.56 4.70 2jmlA13 TYR 39 HB2 0.02 0.03 -0.12 -0.04 3.06 2.94 2jmlA13 TYR 39 HB3 0.03 -0.05 0.01 -0.04 2.98 2.93 2jmlA13 TYR 39 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.09 2jmlA13 TYR 39 HE2 0.01 0.03 -0.00 -0.04 6.85 6.84 2jmlA13 ARG 40 H 0.19 0.04 0.16 -0.55 8.46 8.30 2jmlA13 ARG 40 HA 0.02 0.28 0.92 -0.75 4.34 4.81 2jmlA13 ARG 40 HB2 0.21 -0.11 0.08 -0.04 1.90 2.03 2jmlA13 ARG 40 HB3 -0.19 0.06 0.05 -0.04 1.80 1.69 2jmlA13 ARG 40 HG2 0.04 -0.02 -0.47 -0.04 1.67 1.18 2jmlA13 ARG 40 HG3 0.03 0.03 -0.05 -0.04 1.67 1.63 2jmlA13 ARG 40 HD2 -0.07 -0.06 0.08 -0.04 3.22 3.13 2jmlA13 ARG 40 HD3 0.00 0.27 0.06 -0.04 3.22 3.51 2jmlA13 VAL 41 H -0.07 0.32 0.18 -0.55 8.24 8.12 2jmlA13 VAL 41 HA 0.06 0.11 0.74 -0.75 4.13 4.30 2jmlA13 VAL 41 HB -0.01 0.02 -0.05 -0.04 2.12 2.04 2jmlA13 VAL 41 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 2jmlA13 VAL 41 HG23 -0.05 0.05 0.00 -0.04 0.95 0.91 2jmlA13 TYR 42 H 0.12 0.75 0.40 -0.55 8.29 9.02 2jmlA13 TYR 42 HA 0.00 0.15 0.77 -0.75 4.56 4.73 2jmlA13 TYR 42 HB2 0.00 -0.01 -0.12 -0.04 3.06 2.89 2jmlA13 TYR 42 HB3 -0.01 -0.01 -0.05 -0.04 2.98 2.86 2jmlA13 TYR 42 HD2 -0.01 -0.08 -0.15 -0.04 7.15 6.86 2jmlA13 TYR 42 HE2 -0.01 -0.04 -0.54 -0.04 6.85 6.22 2jmlA13 SER 43 H 0.16 0.20 0.18 -0.55 8.46 8.45 2jmlA13 SER 43 HA 0.07 0.20 0.90 -0.75 4.49 4.91 2jmlA13 SER 43 HB2 0.05 -0.03 0.14 -0.04 3.95 4.06 2jmlA13 SER 43 HB3 0.04 0.14 0.07 -0.04 3.93 4.14 2jmlA13 ARG 44 H 0.05 0.27 0.21 -0.55 8.46 8.44 2jmlA13 ARG 44 HA 0.04 0.08 0.37 -0.75 4.34 4.08 2jmlA13 ARG 44 HB2 0.03 0.08 0.02 -0.04 1.90 1.99 2jmlA13 ARG 44 HB3 0.03 0.03 0.09 -0.04 1.80 1.91 2jmlA13 ARG 44 HG2 0.04 -0.12 0.12 -0.04 1.67 1.67 2jmlA13 ARG 44 HG3 0.03 0.09 0.03 -0.04 1.67 1.78 2jmlA13 ARG 44 HD2 0.05 -0.06 0.14 -0.04 3.22 3.30 2jmlA13 ARG 44 HD3 0.05 0.02 0.17 -0.04 3.22 3.42 2jmlA13 GLU 45 H 0.04 0.05 -0.12 -0.55 8.60 8.03 2jmlA13 GLU 45 HA 0.03 0.15 0.49 -0.75 4.29 4.21 2jmlA13 GLU 45 HB2 0.03 0.12 0.00 -0.04 2.09 2.20 2jmlA13 GLU 45 HB3 0.03 0.10 0.13 -0.04 1.99 2.21 2jmlA13 GLU 45 HG2 0.03 -0.02 0.10 -0.04 2.34 2.42 2jmlA13 GLU 45 HG3 0.04 -0.31 0.05 -0.04 2.34 2.08 2jmlA13 GLU 46 H 0.05 0.04 -0.14 -0.55 8.60 8.01 2jmlA13 GLU 46 HA 0.08 0.15 0.47 -0.75 4.29 4.23 2jmlA13 GLU 46 HB2 0.08 0.07 0.12 -0.04 2.09 2.32 2jmlA13 GLU 46 HB3 0.07 -0.01 0.12 -0.04 1.99 2.13 2jmlA13 GLU 46 HG2 0.13 0.09 0.08 -0.04 2.34 2.60 2jmlA13 GLU 46 HG3 0.11 0.01 0.16 -0.04 2.34 2.59 2jmlA13 VAL 47 H 0.04 0.50 -0.13 -0.55 8.24 8.10 2jmlA13 VAL 47 HA -0.03 -0.03 0.38 -0.75 4.13 3.69 2jmlA13 VAL 47 HB 0.03 0.05 0.12 -0.04 2.12 2.27 2jmlA13 VAL 47 HG13 0.01 0.00 -0.15 -0.04 0.97 0.79 2jmlA13 VAL 47 HG23 -0.02 -0.03 -0.10 -0.04 0.95 0.76 2jmlA13 GLU 48 H 0.04 0.42 -0.36 -0.55 8.60 8.14 2jmlA13 GLU 48 HA 0.04 0.00 0.42 -0.75 4.29 3.99 2jmlA13 GLU 48 HB2 0.03 0.03 0.17 -0.04 2.09 2.28 2jmlA13 GLU 48 HB3 0.04 0.15 0.18 -0.04 1.99 2.31 2jmlA13 GLU 48 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 2jmlA13 GLU 48 HG3 0.03 -0.05 -0.11 -0.04 2.34 2.18 2jmlA13 ALA 49 H 0.08 0.33 -0.17 -0.55 8.40 8.09 2jmlA13 ALA 49 HA 0.08 0.03 0.44 -0.75 4.34 4.14 2jmlA13 ALA 49 HB3 0.19 0.05 0.14 -0.04 1.41 1.75 2jmlA13 VAL 50 H 0.13 0.44 -0.09 -0.55 8.24 8.18 2jmlA13 VAL 50 HA 0.40 -0.01 0.30 -0.75 4.13 4.07 2jmlA13 VAL 50 HB -0.01 0.09 0.12 -0.04 2.12 2.28 2jmlA13 VAL 50 HG13 0.15 -0.01 -0.09 -0.04 0.97 0.97 2jmlA13 VAL 50 HG23 -0.49 0.04 -0.03 -0.04 0.95 0.43 2jmlA13 ARG 51 H 0.08 0.77 -0.14 -0.55 8.46 8.61 2jmlA13 ARG 51 HA 0.07 -0.03 0.42 -0.75 4.34 4.04 2jmlA13 ARG 51 HB2 0.03 0.01 0.08 -0.04 1.90 1.98 2jmlA13 ARG 51 HB3 0.04 0.12 0.16 -0.04 1.80 2.08 2jmlA13 ARG 51 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 2jmlA13 ARG 51 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 2jmlA13 ARG 51 HD2 0.03 0.01 -0.34 -0.04 3.22 2.89 2jmlA13 ARG 51 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2jmlA13 ARG 52 H 0.08 0.62 -0.12 -0.55 8.46 8.48 2jmlA13 ARG 52 HA 0.05 0.02 0.56 -0.75 4.34 4.21 2jmlA13 ARG 52 HB2 0.05 0.18 0.18 -0.04 1.90 2.26 2jmlA13 ARG 52 HB3 0.04 0.01 0.13 -0.04 1.80 1.94 2jmlA13 ARG 52 HG2 0.02 -0.04 -0.01 -0.04 1.67 1.59 2jmlA13 ARG 52 HG3 0.03 -0.03 0.06 -0.04 1.67 1.68 2jmlA13 ARG 52 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2jmlA13 ARG 52 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 2jmlA13 VAL 53 H 0.12 0.86 0.06 -0.55 8.24 8.73 2jmlA13 VAL 53 HA 0.05 -0.07 0.34 -0.75 4.13 3.70 2jmlA13 VAL 53 HB 0.32 0.05 0.11 -0.04 2.12 2.56 2jmlA13 VAL 53 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 2jmlA13 VAL 53 HG23 -0.11 -0.03 -0.19 -0.04 0.95 0.58 2jmlA13 ALA 54 H 0.28 0.84 -0.03 -0.55 8.40 8.94 2jmlA13 ALA 54 HA 0.20 -0.06 0.30 -0.75 4.34 4.03 2jmlA13 ALA 54 HB3 0.10 0.02 0.07 -0.04 1.41 1.55 2jmlA13 ARG 55 H 0.08 0.44 -0.33 -0.55 8.46 8.11 2jmlA13 ARG 55 HA 0.04 0.02 0.55 -0.75 4.34 4.19 2jmlA13 ARG 55 HB2 0.04 0.15 0.18 -0.04 1.90 2.23 2jmlA13 ARG 55 HB3 0.04 0.06 0.12 -0.04 1.80 1.99 2jmlA13 ARG 55 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 2jmlA13 ARG 55 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 2jmlA13 ARG 55 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 2jmlA13 ARG 55 HD3 0.02 0.02 0.00 -0.04 3.22 3.23 2jmlA13 LEU 56 H 0.06 0.70 0.00 -0.55 8.37 8.59 2jmlA13 LEU 56 HA 0.03 0.03 0.51 -0.75 4.35 4.17 2jmlA13 LEU 56 HB2 0.04 0.22 0.14 -0.04 1.64 2.00 2jmlA13 LEU 56 HB3 0.02 -0.16 0.02 -0.04 1.64 1.48 2jmlA13 LEU 56 HG 0.01 0.03 0.01 -0.04 1.64 1.66 2jmlA13 LEU 56 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.81 2jmlA13 LEU 56 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 2jmlA13 ILE 57 H 0.10 0.79 -0.08 -0.55 8.25 8.52 2jmlA13 ILE 57 HA 0.08 -0.28 0.51 -0.75 4.18 3.73 2jmlA13 ILE 57 HB 0.14 0.19 0.09 -0.04 1.89 2.26 2jmlA13 ILE 57 HG12 0.29 0.03 -0.04 -0.04 1.49 1.72 2jmlA13 ILE 57 HG13 0.17 -0.15 -0.00 -0.04 1.21 1.19 2jmlA13 ILE 57 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 2jmlA13 ILE 57 HD13 0.33 -0.01 -0.42 -0.04 0.88 0.75 2jmlA13 GLN 58 H 0.05 0.37 -0.38 -0.55 8.47 7.96 2jmlA13 GLN 58 HA 0.02 0.02 0.34 -0.75 4.36 3.99 2jmlA13 GLN 58 HB2 0.03 0.12 0.20 -0.04 2.15 2.46 2jmlA13 GLN 58 HB3 0.02 -0.00 0.02 -0.04 2.02 2.01 2jmlA13 GLN 58 HG2 0.01 -0.04 0.02 -0.04 2.40 2.36 2jmlA13 GLN 58 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 2jmlA13 GLN 58 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 2jmlA13 GLN 58 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2jmlA13 GLU 59 H 0.03 0.27 -0.60 -0.55 8.60 7.75 2jmlA13 GLU 59 HA 0.01 0.11 0.66 -0.75 4.29 4.32 2jmlA13 GLU 59 HB2 0.02 0.01 0.13 -0.04 2.09 2.20 2jmlA13 GLU 59 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 2jmlA13 GLU 59 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 2jmlA13 GLU 59 HG3 0.02 0.11 0.12 -0.04 2.34 2.55 2jmlA13 GLU 60 H 0.03 0.19 -0.04 -0.55 8.60 8.23 2jmlA13 GLU 60 HA 0.02 0.18 0.58 -0.75 4.29 4.32 2jmlA13 GLU 60 HB2 0.01 0.17 -0.01 -0.04 2.09 2.22 2jmlA13 GLU 60 HB3 0.02 -0.17 0.08 -0.04 1.99 1.88 2jmlA13 GLU 60 HG2 0.02 -0.37 -0.11 -0.04 2.34 1.84 2jmlA13 GLU 60 HG3 0.02 0.10 0.02 -0.04 2.34 2.44 2jmlA13 GLY 61 H 0.04 0.05 0.22 -0.55 8.43 8.19 2jmlA13 GLY 61 HA2 0.08 0.02 0.42 -0.51 4.01 4.02 2jmlA13 GLY 61 HA3 0.06 0.29 0.84 -0.51 4.01 4.68 2jmlA13 LEU 62 H 0.03 0.21 -0.06 -0.55 8.37 8.01 2jmlA13 LEU 62 HA 0.03 0.12 0.45 -0.75 4.35 4.20 2jmlA13 LEU 62 HB2 0.01 0.11 0.10 -0.04 1.64 1.83 2jmlA13 LEU 62 HB3 0.01 -0.01 0.13 -0.04 1.64 1.72 2jmlA13 LEU 62 HG -0.02 -0.05 -0.23 -0.04 1.64 1.30 2jmlA13 LEU 62 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.90 2jmlA13 LEU 62 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.86 2jmlA13 SER 63 H 0.02 0.11 -0.26 -0.55 8.46 7.78 2jmlA13 SER 63 HA -0.07 -0.13 0.34 -0.75 4.49 3.88 2jmlA13 SER 63 HB2 0.03 0.04 -0.25 -0.04 3.95 3.73 2jmlA13 SER 63 HB3 -0.01 0.07 0.01 -0.04 3.93 3.96 2jmlA13 VAL 64 H 0.08 0.58 -0.53 -0.55 8.24 7.82 2jmlA13 VAL 64 HA 0.09 0.04 0.55 -0.75 4.13 4.06 2jmlA13 VAL 64 HB 0.19 0.09 0.17 -0.04 2.12 2.53 2jmlA13 VAL 64 HG13 0.42 -0.00 -0.10 -0.04 0.97 1.26 2jmlA13 VAL 64 HG23 0.50 0.01 0.07 -0.04 0.95 1.49 2jmlA13 SER 65 H -0.06 0.31 0.07 -0.55 8.46 8.24 2jmlA13 SER 65 HA -0.69 0.15 0.57 -0.75 4.49 3.76 2jmlA13 SER 65 HB2 0.06 0.00 0.11 -0.04 3.95 4.08 2jmlA13 SER 65 HB3 -0.05 0.01 0.07 -0.04 3.93 3.91 2jmlA13 GLU 66 H -0.12 0.60 0.04 -0.55 8.60 8.57 2jmlA13 GLU 66 HA -0.13 0.11 0.29 -0.75 4.29 3.81 2jmlA13 GLU 66 HB2 -0.06 0.04 -0.12 -0.04 2.09 1.91 2jmlA13 GLU 66 HB3 -0.08 -0.08 -0.11 -0.04 1.99 1.67 2jmlA13 GLU 66 HG2 -0.05 0.00 -0.10 -0.04 2.34 2.14 2jmlA13 GLU 66 HG3 -0.08 0.00 -0.07 -0.04 2.34 2.16 2jmlA13 ALA 67 H -0.19 0.29 -0.02 -0.55 8.40 7.94 2jmlA13 ALA 67 HA -0.17 0.05 0.40 -0.75 4.34 3.86 2jmlA13 ALA 67 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 2jmlA13 ILE 68 H -0.52 0.27 -0.41 -0.55 8.25 7.04 2jmlA13 ILE 68 HA -0.99 0.01 0.56 -0.75 4.18 3.00 2jmlA13 ILE 68 HB -0.85 0.15 0.14 -0.04 1.89 1.29 2jmlA13 ILE 68 HG12 -1.85 -0.11 -0.02 -0.04 1.49 -0.54 2jmlA13 ILE 68 HG13 -1.14 0.03 0.07 -0.04 1.21 0.13 2jmlA13 ILE 68 HG23 -0.56 -0.02 -0.13 -0.04 0.93 0.19 2jmlA13 ILE 68 HD13 -1.52 -0.03 0.00 -0.04 0.88 -0.70 2jmlA13 ALA 69 H -0.36 0.61 -0.08 -0.55 8.40 8.02 2jmlA13 ALA 69 HA -0.18 0.03 0.37 -0.75 4.34 3.81 2jmlA13 ALA 69 HB3 -0.14 0.00 0.12 -0.04 1.41 1.35 2jmlA13 GLN 70 H -0.19 0.68 -0.13 -0.55 8.47 8.28 2jmlA13 GLN 70 HA -0.10 0.02 0.46 -0.75 4.36 3.99 2jmlA13 GLN 70 HB2 -0.15 -0.01 0.19 -0.04 2.15 2.15 2jmlA13 GLN 70 HB3 -0.09 -0.02 0.01 -0.04 2.02 1.88 2jmlA13 GLN 70 HG2 -0.07 -0.02 -0.00 -0.04 2.40 2.27 2jmlA13 GLN 70 HG3 -0.10 0.09 0.01 -0.04 2.39 2.36 2jmlA13 GLN 70 HE21 -0.05 -0.04 -0.05 -0.04 6.97 6.78 2jmlA13 GLN 70 HE22 -0.07 0.04 -0.02 -0.04 7.69 7.60 2jmlA13 VAL 71 H -0.23 0.65 0.02 -0.55 8.24 8.13 2jmlA13 VAL 71 HA -0.08 -0.00 0.22 -0.75 4.13 3.51 2jmlA13 VAL 71 HB -0.17 -0.00 0.16 -0.04 2.12 2.07 2jmlA13 VAL 71 HG13 -0.40 0.00 0.01 -0.04 0.97 0.54 2jmlA13 VAL 71 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 2jmlA13 LYS 72 H -0.20 0.54 -0.35 -0.55 8.42 7.86 2jmlA13 LYS 72 HA -0.05 0.03 0.64 -0.75 4.32 4.18 2jmlA13 LYS 72 HB2 -0.12 0.06 0.04 -0.04 1.87 1.80 2jmlA13 LYS 72 HB3 -0.06 -0.05 -0.00 -0.04 1.79 1.64 2jmlA13 LYS 72 HG2 -0.07 -0.08 -0.06 -0.04 1.46 1.21 2jmlA13 LYS 72 HG3 -0.21 0.05 -0.08 -0.04 1.46 1.18 2jmlA13 LYS 72 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 2jmlA13 LYS 72 HD3 0.00 -0.06 -0.09 -0.04 1.68 1.49 2jmlA13 LYS 72 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2jmlA13 LYS 72 HE3 -0.06 -0.01 -0.09 -0.04 2.99 2.79 2jmlA13 THR 73 H -0.09 0.49 -0.00 -0.55 8.28 8.13 2jmlA13 THR 73 HA -0.04 0.03 0.73 -0.75 4.39 4.36 2jmlA13 THR 73 HB -0.06 0.05 0.14 -0.04 4.32 4.42 2jmlA13 THR 73 HG23 -0.05 -0.02 -0.00 -0.04 1.22 1.10 2jmlA13 GLU 74 H -0.06 0.57 0.00 -0.55 8.60 8.57 2jmlA13 GLU 74 HA -0.03 -0.02 0.55 -0.75 4.29 4.05 2jmlA13 GLU 74 HB2 -0.04 0.03 -0.00 -0.04 2.09 2.04 2jmlA13 GLU 74 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.96 2jmlA13 GLU 74 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 2jmlA13 GLU 74 HG3 -0.05 0.02 -0.04 -0.04 2.34 2.23 2jmlA13 PRO 75 HA -0.01 0.13 0.50 -0.51 4.44 4.55 2jmlA13 PRO 75 HB2 -0.00 0.08 0.02 -0.04 2.28 2.34 2jmlA13 PRO 75 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 2jmlA13 PRO 75 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 2jmlA13 PRO 75 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.04 2jmlA13 PRO 75 HD2 -0.01 0.03 0.20 -0.04 3.68 3.85 2jmlA13 PRO 75 HD3 -0.01 0.14 0.20 -0.04 3.65 3.93 2jmlA13 PRO 76 HA 0.01 0.12 0.46 -0.51 4.44 4.52 2jmlA13 PRO 76 HB2 0.01 -0.11 0.02 -0.04 2.28 2.16 2jmlA13 PRO 76 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 2jmlA13 PRO 76 HG2 0.00 -0.03 0.04 -0.04 2.03 2.00 2jmlA13 PRO 76 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2jmlA13 PRO 76 HD2 -0.00 0.05 0.23 -0.04 3.68 3.91 2jmlA13 PRO 76 HD3 0.00 0.26 0.22 -0.04 3.65 4.09 2jmlA13 ARG 77 H 0.02 0.11 -0.00 -0.55 8.46 8.03 2jmlA13 ARG 77 HA 0.01 0.08 0.61 -0.75 4.34 4.28 2jmlA13 ARG 77 HB2 0.01 0.13 -0.38 -0.04 1.90 1.62 2jmlA13 ARG 77 HB3 0.01 -0.04 0.11 -0.04 1.80 1.84 2jmlA13 ARG 77 HG2 0.00 0.11 0.10 -0.04 1.67 1.84 2jmlA13 ARG 77 HG3 0.00 0.01 -0.03 -0.04 1.67 1.62 2jmlA13 ARG 77 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2jmlA13 ARG 77 HD3 0.01 -0.11 -0.19 -0.04 3.22 2.88 2jmlA13 GLU 78 H 0.01 0.19 -0.02 -0.55 8.60 8.23 2jmlA13 GLU 78 HA 0.01 0.11 0.55 -0.75 4.29 4.20 2jmlA13 GLU 78 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 2jmlA13 GLU 78 HB3 0.01 0.03 0.08 -0.04 1.99 2.06 2jmlA13 GLU 78 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 2jmlA13 GLU 78 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26