============================================================================= 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. PHE 14 1.000 -5.899 -1.216 1.939 -99.200 -91.000 PHE 26 1.000 5.557 2.164 4.916 -99.200 -91.000 TYR 31 0.840 12.197 -0.221 0.454 -99.200 -91.000 PHE 35 1.000 9.298 -17.116 4.203 -99.200 -91.000 TRP 54 1.040 -1.685 0.329 3.138 -99.200 -91.000 TRP6 54 1.020 0.189 0.974 4.418 -99.200 -91.000 PHE 55 1.000 4.041 -2.206 3.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmsA16 GLY 1 HA2 0.00 -0.03 0.13 -0.51 4.01 3.59 2dmsA16 GLY 1 HA3 0.00 -0.06 0.20 -0.51 4.01 3.64 2dmsA16 SER 2 H 0.00 0.09 0.10 -0.55 8.46 8.11 2dmsA16 SER 2 HA 0.00 0.15 0.82 -0.75 4.49 4.70 2dmsA16 SER 2 HB2 0.00 -0.02 0.09 -0.04 3.95 3.99 2dmsA16 SER 2 HB3 0.00 0.07 -0.04 -0.04 3.93 3.91 2dmsA16 SER 3 H 0.00 0.16 0.06 -0.55 8.46 8.14 2dmsA16 SER 3 HA 0.00 0.11 0.68 -0.75 4.49 4.53 2dmsA16 SER 3 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 2dmsA16 SER 3 HB3 0.00 -0.02 0.17 -0.04 3.93 4.04 2dmsA16 GLY 4 H 0.00 0.25 0.11 -0.55 8.43 8.25 2dmsA16 GLY 4 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 2dmsA16 GLY 4 HA3 0.00 0.01 0.42 -0.51 4.01 3.93 2dmsA16 SER 5 H 0.00 0.21 0.23 -0.55 8.46 8.36 2dmsA16 SER 5 HA 0.00 0.11 0.62 -0.75 4.49 4.46 2dmsA16 SER 5 HB2 0.00 -0.05 -0.04 -0.04 3.95 3.82 2dmsA16 SER 5 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 2dmsA16 SER 6 H 0.00 0.16 0.15 -0.55 8.46 8.23 2dmsA16 SER 6 HA 0.00 0.19 0.94 -0.75 4.49 4.87 2dmsA16 SER 6 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2dmsA16 SER 6 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 2dmsA16 GLY 7 H 0.00 0.18 0.15 -0.55 8.43 8.21 2dmsA16 GLY 7 HA2 0.01 0.17 0.92 -0.51 4.01 4.60 2dmsA16 GLY 7 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 2dmsA16 ARG 8 H 0.01 0.25 0.09 -0.55 8.46 8.26 2dmsA16 ARG 8 HA 0.00 0.11 0.95 -0.75 4.34 4.65 2dmsA16 ARG 8 HB2 0.00 -0.00 0.09 -0.04 1.90 1.95 2dmsA16 ARG 8 HB3 0.00 0.10 0.02 -0.04 1.80 1.88 2dmsA16 ARG 8 HG2 0.00 0.04 -0.07 -0.04 1.67 1.60 2dmsA16 ARG 8 HG3 0.00 -0.11 -0.53 -0.04 1.67 0.99 2dmsA16 ARG 8 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.09 2dmsA16 ARG 8 HD3 0.00 0.03 -0.04 -0.04 3.22 3.18 2dmsA16 ARG 9 H 0.01 0.12 0.08 -0.55 8.46 8.11 2dmsA16 ARG 9 HA 0.01 0.03 0.37 -0.75 4.34 4.00 2dmsA16 ARG 9 HB2 0.01 0.05 0.07 -0.04 1.90 1.99 2dmsA16 ARG 9 HB3 0.01 -0.12 0.06 -0.04 1.80 1.71 2dmsA16 ARG 9 HG2 0.01 0.01 0.03 -0.04 1.67 1.67 2dmsA16 ARG 9 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 2dmsA16 ARG 9 HD2 0.01 -0.02 0.06 -0.04 3.22 3.23 2dmsA16 ARG 9 HD3 0.01 -0.03 0.09 -0.04 3.22 3.25 2dmsA16 GLU 10 H 0.02 -0.01 0.20 -0.55 8.60 8.26 2dmsA16 GLU 10 HA 0.02 0.28 0.80 -0.75 4.29 4.64 2dmsA16 GLU 10 HB2 0.04 -0.10 0.18 -0.04 2.09 2.17 2dmsA16 GLU 10 HB3 0.04 0.02 -0.03 -0.04 1.99 1.98 2dmsA16 GLU 10 HG2 0.02 0.12 -0.01 -0.04 2.34 2.43 2dmsA16 GLU 10 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 2dmsA16 ARG 11 H 0.02 -0.04 0.15 -0.55 8.46 8.03 2dmsA16 ARG 11 HA 0.00 0.01 0.31 -0.75 4.34 3.90 2dmsA16 ARG 11 HB2 0.01 -0.05 -0.40 -0.04 1.90 1.42 2dmsA16 ARG 11 HB3 0.01 0.19 0.34 -0.04 1.80 2.30 2dmsA16 ARG 11 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 2dmsA16 ARG 11 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.67 2dmsA16 ARG 11 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.14 2dmsA16 ARG 11 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 2dmsA16 THR 12 H 0.02 0.04 0.05 -0.55 8.28 7.84 2dmsA16 THR 12 HA -0.01 0.26 0.89 -0.75 4.39 4.78 2dmsA16 THR 12 HB 0.08 0.15 -0.17 -0.04 4.32 4.35 2dmsA16 THR 12 HG23 0.12 -0.02 -0.04 -0.04 1.22 1.23 2dmsA16 THR 13 H -0.21 0.22 0.07 -0.55 8.28 7.81 2dmsA16 THR 13 HA -0.12 0.16 0.60 -0.75 4.39 4.28 2dmsA16 THR 13 HB -0.48 0.01 0.16 -0.04 4.32 3.97 2dmsA16 THR 13 HG23 -0.13 0.01 0.10 -0.04 1.22 1.16 2dmsA16 PHE 14 H 0.04 0.21 -0.86 -0.55 8.34 7.18 2dmsA16 PHE 14 HA 0.04 0.17 0.87 -0.75 4.62 4.95 2dmsA16 PHE 14 HB2 0.12 -0.02 0.00 -0.04 3.15 3.21 2dmsA16 PHE 14 HB3 0.13 0.03 -0.09 -0.04 3.06 3.08 2dmsA16 PHE 14 HD2 0.10 -0.01 -0.06 -0.04 7.28 7.26 2dmsA16 PHE 14 HE2 0.12 -0.00 -0.09 -0.04 7.38 7.36 2dmsA16 PHE 14 HZ 0.23 0.08 -0.06 -0.04 7.32 7.54 2dmsA16 THR 15 H 0.13 0.18 0.05 -0.55 8.28 8.10 2dmsA16 THR 15 HA 0.08 0.21 0.63 -0.75 4.39 4.56 2dmsA16 THR 15 HB 0.04 0.13 0.08 -0.04 4.32 4.54 2dmsA16 THR 15 HG23 0.05 -0.02 0.06 -0.04 1.22 1.27 2dmsA16 ARG 16 H 0.05 0.22 0.17 -0.55 8.46 8.34 2dmsA16 ARG 16 HA 0.05 0.12 0.36 -0.75 4.34 4.11 2dmsA16 ARG 16 HB2 0.03 0.04 0.18 -0.04 1.90 2.10 2dmsA16 ARG 16 HB3 0.02 0.01 0.06 -0.04 1.80 1.86 2dmsA16 ARG 16 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 2dmsA16 ARG 16 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 2dmsA16 ARG 16 HD2 0.03 -0.00 0.05 -0.04 3.22 3.26 2dmsA16 ARG 16 HD3 0.03 0.05 0.02 -0.04 3.22 3.28 2dmsA16 ALA 17 H 0.03 0.06 -0.25 -0.55 8.40 7.70 2dmsA16 ALA 17 HA 0.01 0.13 0.44 -0.75 4.34 4.16 2dmsA16 ALA 17 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2dmsA16 GLN 18 H 0.04 0.02 -0.13 -0.55 8.47 7.84 2dmsA16 GLN 18 HA 0.00 0.07 0.39 -0.75 4.36 4.07 2dmsA16 GLN 18 HB2 0.15 -0.11 0.14 -0.04 2.15 2.28 2dmsA16 GLN 18 HB3 0.16 0.04 0.05 -0.04 2.02 2.22 2dmsA16 GLN 18 HG2 0.06 0.26 0.08 -0.04 2.40 2.75 2dmsA16 GLN 18 HG3 0.04 -0.09 0.10 -0.04 2.39 2.40 2dmsA16 GLN 18 HE21 0.18 -0.01 0.13 -0.04 6.97 7.22 2dmsA16 GLN 18 HE22 -0.00 0.18 -0.01 -0.04 7.69 7.82 2dmsA16 LEU 19 H 0.03 0.54 -0.46 -0.55 8.37 7.93 2dmsA16 LEU 19 HA -0.20 0.04 0.47 -0.75 4.35 3.90 2dmsA16 LEU 19 HB2 0.04 0.08 0.05 -0.04 1.64 1.77 2dmsA16 LEU 19 HB3 0.05 -0.00 -0.09 -0.04 1.64 1.55 2dmsA16 LEU 19 HG 0.15 -0.03 -0.27 -0.04 1.64 1.45 2dmsA16 LEU 19 HD13 0.12 -0.01 -0.15 -0.04 0.93 0.86 2dmsA16 LEU 19 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.92 2dmsA16 ASP 20 H -0.01 0.64 0.02 -0.55 8.40 8.51 2dmsA16 ASP 20 HA -0.01 -0.00 0.33 -0.75 4.63 4.19 2dmsA16 ASP 20 HB2 -0.00 0.13 0.21 -0.04 2.71 3.01 2dmsA16 ASP 20 HB3 -0.01 0.06 0.06 -0.04 2.70 2.76 2dmsA16 VAL 21 H -0.08 0.23 -0.83 -0.55 8.24 7.01 2dmsA16 VAL 21 HA -0.05 0.09 0.62 -0.75 4.13 4.03 2dmsA16 VAL 21 HB -0.09 0.06 0.13 -0.04 2.12 2.18 2dmsA16 VAL 21 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.76 2dmsA16 VAL 21 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 2dmsA16 LEU 22 H -0.26 0.49 0.12 -0.55 8.37 8.17 2dmsA16 LEU 22 HA -0.34 -0.03 0.34 -0.75 4.35 3.57 2dmsA16 LEU 22 HB2 -0.99 0.03 0.23 -0.04 1.64 0.87 2dmsA16 LEU 22 HB3 -2.35 0.01 -0.01 -0.04 1.64 -0.76 2dmsA16 LEU 22 HG -0.37 0.08 0.13 -0.04 1.64 1.44 2dmsA16 LEU 22 HD13 -0.97 -0.02 -0.12 -0.04 0.93 -0.22 2dmsA16 LEU 22 HD23 -0.32 -0.01 0.00 -0.04 0.89 0.52 2dmsA16 GLU 23 H -0.37 0.59 -0.28 -0.55 8.60 7.99 2dmsA16 GLU 23 HA -0.00 0.05 0.40 -0.75 4.29 3.99 2dmsA16 GLU 23 HB2 -0.02 0.10 -0.02 -0.04 2.09 2.12 2dmsA16 GLU 23 HB3 0.09 0.00 -0.10 -0.04 1.99 1.94 2dmsA16 GLU 23 HG2 0.46 0.01 -0.04 -0.04 2.34 2.73 2dmsA16 GLU 23 HG3 0.26 -0.03 -0.04 -0.04 2.34 2.49 2dmsA16 ALA 24 H -0.06 0.32 -0.19 -0.55 8.40 7.92 2dmsA16 ALA 24 HA 0.00 -0.01 0.36 -0.75 4.34 3.93 2dmsA16 ALA 24 HB3 -0.01 0.05 0.20 -0.04 1.41 1.60 2dmsA16 LEU 25 H 0.01 0.57 -0.40 -0.55 8.37 8.01 2dmsA16 LEU 25 HA 0.08 0.02 0.55 -0.75 4.35 4.25 2dmsA16 LEU 25 HB2 0.05 -0.07 0.02 -0.04 1.64 1.61 2dmsA16 LEU 25 HB3 0.18 0.18 0.04 -0.04 1.64 2.00 2dmsA16 LEU 25 HG 0.21 0.12 -0.15 -0.04 1.64 1.78 2dmsA16 LEU 25 HD13 0.07 -0.05 0.08 -0.04 0.93 0.99 2dmsA16 LEU 25 HD23 -0.01 -0.04 -0.11 -0.04 0.89 0.69 2dmsA16 PHE 26 H 0.16 0.37 -0.11 -0.55 8.34 8.21 2dmsA16 PHE 26 HA 0.28 0.17 0.42 -0.75 4.62 4.74 2dmsA16 PHE 26 HB2 -0.84 0.02 0.11 -0.04 3.15 2.40 2dmsA16 PHE 26 HB3 -0.09 -0.00 0.15 -0.04 3.06 3.08 2dmsA16 PHE 26 HD2 0.06 0.05 0.04 -0.04 7.28 7.38 2dmsA16 PHE 26 HE2 -0.09 0.00 0.03 -0.04 7.38 7.29 2dmsA16 PHE 26 HZ -0.11 -0.01 -0.04 -0.04 7.32 7.12 2dmsA16 ALA 27 H 0.05 0.54 -0.30 -0.55 8.40 8.14 2dmsA16 ALA 27 HA -0.20 0.08 0.50 -0.75 4.34 3.96 2dmsA16 ALA 27 HB3 -0.02 0.00 -0.03 -0.04 1.41 1.32 2dmsA16 LYS 28 H 0.03 0.16 -0.44 -0.55 8.42 7.61 2dmsA16 LYS 28 HA -0.00 0.13 0.75 -0.75 4.32 4.44 2dmsA16 LYS 28 HB2 0.03 -0.07 0.02 -0.04 1.87 1.80 2dmsA16 LYS 28 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 2dmsA16 LYS 28 HG2 0.06 0.08 0.28 -0.04 1.46 1.84 2dmsA16 LYS 28 HG3 0.07 0.02 0.07 -0.04 1.46 1.59 2dmsA16 LYS 28 HD2 0.03 0.02 0.01 -0.04 1.69 1.70 2dmsA16 LYS 28 HD3 0.05 -0.09 0.05 -0.04 1.68 1.65 2dmsA16 LYS 28 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 2dmsA16 LYS 28 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2dmsA16 THR 29 H 0.09 0.52 -0.07 -0.55 8.28 8.28 2dmsA16 THR 29 HA 0.09 0.09 0.71 -0.75 4.39 4.53 2dmsA16 THR 29 HB 0.08 0.03 -0.17 -0.04 4.32 4.22 2dmsA16 THR 29 HG23 0.12 0.03 0.04 -0.04 1.22 1.37 2dmsA16 ARG 30 H 0.11 0.17 0.00 -0.55 8.46 8.19 2dmsA16 ARG 30 HA 0.31 0.13 0.45 -0.75 4.34 4.49 2dmsA16 ARG 30 HB2 0.24 -0.06 0.10 -0.04 1.90 2.14 2dmsA16 ARG 30 HB3 -0.09 -0.01 0.03 -0.04 1.80 1.69 2dmsA16 ARG 30 HG2 -0.67 0.13 0.08 -0.04 1.67 1.16 2dmsA16 ARG 30 HG3 -0.13 0.00 0.03 -0.04 1.67 1.53 2dmsA16 ARG 30 HD2 0.07 -0.02 0.02 -0.04 3.22 3.24 2dmsA16 ARG 30 HD3 -0.12 0.01 -0.00 -0.04 3.22 3.07 2dmsA16 TYR 31 H 0.39 0.01 -0.34 -0.55 8.29 7.79 2dmsA16 TYR 31 HA 0.14 0.24 0.91 -0.75 4.56 5.10 2dmsA16 TYR 31 HB2 0.07 -0.05 0.14 -0.04 3.06 3.18 2dmsA16 TYR 31 HB3 0.06 0.02 0.06 -0.04 2.98 3.08 2dmsA16 TYR 31 HD2 0.08 -0.04 -0.03 -0.04 7.15 7.12 2dmsA16 TYR 31 HE2 0.07 0.00 -0.04 -0.04 6.85 6.85 2dmsA16 PRO 32 HA 0.07 0.02 0.41 -0.51 4.44 4.42 2dmsA16 PRO 32 HB2 -0.08 -0.10 -0.01 -0.04 2.28 2.04 2dmsA16 PRO 32 HB3 -0.01 0.10 0.05 -0.04 2.02 2.13 2dmsA16 PRO 32 HG2 -0.34 -0.05 -0.03 -0.04 2.03 1.57 2dmsA16 PRO 32 HG3 -0.68 0.07 -0.03 -0.04 2.03 1.35 2dmsA16 PRO 32 HD2 -0.07 0.11 0.17 -0.04 3.68 3.85 2dmsA16 PRO 32 HD3 0.17 0.43 -0.33 -0.04 3.65 3.87 2dmsA16 ASP 33 H 0.04 0.04 0.18 -0.55 8.40 8.12 2dmsA16 ASP 33 HA 0.02 0.32 0.77 -0.75 4.63 4.98 2dmsA16 ASP 33 HB2 0.10 -0.04 0.15 -0.04 2.71 2.89 2dmsA16 ASP 33 HB3 0.06 -0.13 0.19 -0.04 2.70 2.78 2dmsA16 ILE 34 H -0.04 0.23 0.16 -0.55 8.25 8.05 2dmsA16 ILE 34 HA -0.08 0.11 0.36 -0.75 4.18 3.82 2dmsA16 ILE 34 HB -0.12 0.07 0.14 -0.04 1.89 1.94 2dmsA16 ILE 34 HG12 -0.21 0.05 -0.02 -0.04 1.49 1.27 2dmsA16 ILE 34 HG13 -0.20 -0.02 -0.16 -0.04 1.21 0.79 2dmsA16 ILE 34 HG23 -0.40 -0.01 0.04 -0.04 0.93 0.51 2dmsA16 ILE 34 HD13 -0.08 0.01 0.03 -0.04 0.88 0.79 2dmsA16 PHE 35 H -0.02 0.07 -0.23 -0.55 8.34 7.60 2dmsA16 PHE 35 HA -0.01 0.12 0.40 -0.75 4.62 4.38 2dmsA16 PHE 35 HB2 -0.00 -0.06 0.09 -0.04 3.15 3.13 2dmsA16 PHE 35 HB3 -0.01 0.08 -0.04 -0.04 3.06 3.05 2dmsA16 PHE 35 HD2 -0.00 -0.01 0.03 -0.04 7.28 7.26 2dmsA16 PHE 35 HE2 -0.00 0.03 0.00 -0.04 7.38 7.37 2dmsA16 PHE 35 HZ -0.00 0.03 -0.00 -0.04 7.32 7.31 2dmsA16 MET 36 H 0.13 0.03 -0.18 -0.55 8.47 7.91 2dmsA16 MET 36 HA 0.05 0.06 0.40 -0.75 4.52 4.28 2dmsA16 MET 36 HB2 0.01 0.04 0.16 -0.04 2.15 2.32 2dmsA16 MET 36 HB3 0.01 0.09 0.02 -0.04 2.03 2.11 2dmsA16 MET 36 HG2 0.08 -0.11 0.11 -0.04 2.63 2.67 2dmsA16 MET 36 HG3 0.05 0.08 0.10 -0.04 2.56 2.75 2dmsA16 MET 36 HE3 0.03 0.02 0.00 -0.04 2.10 2.12 2dmsA16 ARG 37 H -0.03 0.59 -0.14 -0.55 8.46 8.33 2dmsA16 ARG 37 HA -0.10 0.02 0.31 -0.75 4.34 3.81 2dmsA16 ARG 37 HB2 -0.06 0.06 0.05 -0.04 1.90 1.91 2dmsA16 ARG 37 HB3 -0.06 -0.05 -0.04 -0.04 1.80 1.61 2dmsA16 ARG 37 HG2 -0.22 -0.01 -0.06 -0.04 1.67 1.34 2dmsA16 ARG 37 HG3 -0.13 0.10 -0.17 -0.04 1.67 1.42 2dmsA16 ARG 37 HD2 -0.07 -0.03 -0.02 -0.04 3.22 3.05 2dmsA16 ARG 37 HD3 -0.15 0.03 -0.05 -0.04 3.22 3.01 2dmsA16 GLU 38 H -0.00 0.45 -0.36 -0.55 8.60 8.14 2dmsA16 GLU 38 HA -0.01 -0.03 0.39 -0.75 4.29 3.89 2dmsA16 GLU 38 HB2 0.05 0.14 0.22 -0.04 2.09 2.46 2dmsA16 GLU 38 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.94 2dmsA16 GLU 38 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.23 2dmsA16 GLU 38 HG3 -0.06 0.22 0.08 -0.04 2.34 2.55 2dmsA16 GLU 39 H 0.05 0.58 -0.04 -0.55 8.60 8.64 2dmsA16 GLU 39 HA 0.03 0.02 0.35 -0.75 4.29 3.94 2dmsA16 GLU 39 HB2 0.02 0.07 0.23 -0.04 2.09 2.37 2dmsA16 GLU 39 HB3 0.02 -0.03 0.03 -0.04 1.99 1.96 2dmsA16 GLU 39 HG2 0.08 0.14 0.13 -0.04 2.34 2.65 2dmsA16 GLU 39 HG3 0.04 -0.08 -0.02 -0.04 2.34 2.25 2dmsA16 VAL 40 H -0.00 0.53 -0.02 -0.55 8.24 8.20 2dmsA16 VAL 40 HA -0.01 -0.02 0.41 -0.75 4.13 3.76 2dmsA16 VAL 40 HB -0.03 0.10 0.12 -0.04 2.12 2.27 2dmsA16 VAL 40 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.71 2dmsA16 VAL 40 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 2dmsA16 ALA 41 H -0.01 0.56 -0.07 -0.55 8.40 8.33 2dmsA16 ALA 41 HA 0.01 -0.11 0.29 -0.75 4.34 3.78 2dmsA16 ALA 41 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2dmsA16 LEU 42 H 0.00 0.36 -0.84 -0.55 8.37 7.35 2dmsA16 LEU 42 HA 0.01 0.05 0.75 -0.75 4.35 4.41 2dmsA16 LEU 42 HB2 0.01 0.18 0.19 -0.04 1.64 1.98 2dmsA16 LEU 42 HB3 0.01 -0.10 0.08 -0.04 1.64 1.59 2dmsA16 LEU 42 HG 0.01 -0.02 -0.04 -0.04 1.64 1.54 2dmsA16 LEU 42 HD13 0.02 -0.05 -0.19 -0.04 0.93 0.67 2dmsA16 LEU 42 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 2dmsA16 LYS 43 H 0.00 0.46 0.19 -0.55 8.42 8.51 2dmsA16 LYS 43 HA 0.00 0.10 0.70 -0.75 4.32 4.37 2dmsA16 LYS 43 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 2dmsA16 LYS 43 HB3 -0.01 -0.04 0.26 -0.04 1.79 1.96 2dmsA16 LYS 43 HG2 -0.01 -0.03 -0.20 -0.04 1.46 1.18 2dmsA16 LYS 43 HG3 -0.00 -0.00 -0.09 -0.04 1.46 1.33 2dmsA16 LYS 43 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 2dmsA16 LYS 43 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2dmsA16 LYS 43 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2dmsA16 LYS 43 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 2dmsA16 ILE 44 H -0.01 0.42 0.20 -0.55 8.25 8.32 2dmsA16 ILE 44 HA 0.00 0.02 0.31 -0.75 4.18 3.76 2dmsA16 ILE 44 HB 0.02 -0.11 0.12 -0.04 1.89 1.88 2dmsA16 ILE 44 HG12 0.00 0.25 -0.17 -0.04 1.49 1.53 2dmsA16 ILE 44 HG13 0.03 -0.00 -0.41 -0.04 1.21 0.79 2dmsA16 ILE 44 HG23 -0.04 0.02 0.09 -0.04 0.93 0.96 2dmsA16 ILE 44 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 2dmsA16 ASN 45 H 0.01 0.07 -1.21 -0.55 8.53 6.85 2dmsA16 ASN 45 HA 0.01 0.11 0.17 -0.75 4.76 4.28 2dmsA16 ASN 45 HB2 0.01 0.06 -0.22 -0.04 2.88 2.68 2dmsA16 ASN 45 HB3 0.01 0.11 0.29 -0.04 2.79 3.16 2dmsA16 ASN 45 HD21 0.00 -0.02 0.09 -0.04 7.03 7.06 2dmsA16 ASN 45 HD22 -0.00 -0.05 0.05 -0.04 7.74 7.70 2dmsA16 LEU 46 H 0.02 0.30 -0.02 -0.55 8.37 8.12 2dmsA16 LEU 46 HA 0.01 0.20 0.90 -0.75 4.35 4.71 2dmsA16 LEU 46 HB2 0.06 -0.09 -0.11 -0.04 1.64 1.47 2dmsA16 LEU 46 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.64 2dmsA16 LEU 46 HG 0.05 0.08 -0.46 -0.04 1.64 1.27 2dmsA16 LEU 46 HD13 0.23 -0.01 -0.04 -0.04 0.93 1.06 2dmsA16 LEU 46 HD23 -0.02 0.07 0.08 -0.04 0.89 0.97 2dmsA16 PRO 47 HA 0.01 0.13 0.51 -0.51 4.44 4.58 2dmsA16 PRO 47 HB2 0.01 -0.15 0.08 -0.04 2.28 2.19 2dmsA16 PRO 47 HB3 0.00 0.14 0.14 -0.04 2.02 2.26 2dmsA16 PRO 47 HG2 0.02 -0.19 0.20 -0.04 2.03 2.03 2dmsA16 PRO 47 HG3 -0.01 0.13 0.13 -0.04 2.03 2.25 2dmsA16 PRO 47 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 2dmsA16 PRO 47 HD3 -0.00 0.24 0.21 -0.04 3.65 4.06 2dmsA16 GLU 48 H 0.01 0.25 0.20 -0.55 8.60 8.52 2dmsA16 GLU 48 HA 0.00 0.12 0.33 -0.75 4.29 3.98 2dmsA16 GLU 48 HB2 -0.01 0.08 0.12 -0.04 2.09 2.25 2dmsA16 GLU 48 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.96 2dmsA16 GLU 48 HG2 -0.03 0.00 -0.02 -0.04 2.34 2.25 2dmsA16 GLU 48 HG3 -0.03 0.03 -0.05 -0.04 2.34 2.25 2dmsA16 SER 49 H 0.02 0.02 -0.58 -0.55 8.46 7.38 2dmsA16 SER 49 HA 0.03 0.08 0.40 -0.75 4.49 4.24 2dmsA16 SER 49 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 2dmsA16 SER 49 HB3 0.03 0.05 -0.01 -0.04 3.93 3.96 2dmsA16 ARG 50 H 0.06 0.21 -0.03 -0.55 8.46 8.15 2dmsA16 ARG 50 HA 0.17 0.02 0.37 -0.75 4.34 4.14 2dmsA16 ARG 50 HB2 0.10 0.13 0.14 -0.04 1.90 2.22 2dmsA16 ARG 50 HB3 0.25 0.01 -0.03 -0.04 1.80 1.99 2dmsA16 ARG 50 HG2 0.02 -0.06 0.09 -0.04 1.67 1.68 2dmsA16 ARG 50 HG3 -0.06 0.05 0.08 -0.04 1.67 1.71 2dmsA16 ARG 50 HD2 -0.09 0.01 0.03 -0.04 3.22 3.13 2dmsA16 ARG 50 HD3 0.05 -0.00 0.04 -0.04 3.22 3.26 2dmsA16 VAL 51 H 0.11 0.36 -0.37 -0.55 8.24 7.79 2dmsA16 VAL 51 HA 0.15 0.02 0.32 -0.75 4.13 3.87 2dmsA16 VAL 51 HB -0.00 0.12 0.11 -0.04 2.12 2.31 2dmsA16 VAL 51 HG13 -0.08 -0.02 -0.05 -0.04 0.97 0.78 2dmsA16 VAL 51 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 2dmsA16 GLN 52 H 0.05 0.52 -0.08 -0.55 8.47 8.41 2dmsA16 GLN 52 HA -0.04 0.04 0.37 -0.75 4.36 3.98 2dmsA16 GLN 52 HB2 -0.01 0.00 0.13 -0.04 2.15 2.23 2dmsA16 GLN 52 HB3 0.04 0.08 0.23 -0.04 2.02 2.33 2dmsA16 GLN 52 HG2 0.04 -0.01 -0.13 -0.04 2.40 2.25 2dmsA16 GLN 52 HG3 0.01 -0.00 -0.04 -0.04 2.39 2.32 2dmsA16 GLN 52 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 2dmsA16 GLN 52 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2dmsA16 VAL 53 H 0.11 0.50 -0.02 -0.55 8.24 8.29 2dmsA16 VAL 53 HA 0.07 -0.00 0.38 -0.75 4.13 3.83 2dmsA16 VAL 53 HB 0.17 0.09 0.13 -0.04 2.12 2.48 2dmsA16 VAL 53 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 2dmsA16 VAL 53 HG23 0.07 0.05 0.05 -0.04 0.95 1.07 2dmsA16 TRP 54 H 0.36 0.58 -0.22 -0.55 7.97 8.14 2dmsA16 TRP 54 HA -0.08 -0.06 0.35 -0.75 4.62 4.08 2dmsA16 TRP 54 HB2 -0.07 0.07 0.13 -0.04 3.23 3.33 2dmsA16 TRP 54 HB3 0.09 0.24 0.13 -0.04 3.23 3.64 2dmsA16 TRP 54 HD1 -1.82 -0.02 -0.03 -0.04 7.22 5.30 2dmsA16 TRP 54 HE1 -0.54 -0.03 -0.05 -0.04 10.20 9.53 2dmsA16 TRP 54 HE3 -0.91 0.12 -0.47 -0.04 7.59 6.28 2dmsA16 TRP 54 HZ2 -0.22 -0.02 -0.07 -0.04 7.44 7.09 2dmsA16 TRP 54 HZ3 -1.69 0.06 -0.07 -0.04 7.13 5.39 2dmsA16 TRP 54 HH2 -0.20 0.01 -0.09 -0.04 7.19 6.87 2dmsA16 PHE 55 H 0.54 0.56 -0.34 -0.55 8.34 8.55 2dmsA16 PHE 55 HA -0.32 0.01 0.63 -0.75 4.62 4.19 2dmsA16 PHE 55 HB2 0.02 0.19 0.24 -0.04 3.15 3.56 2dmsA16 PHE 55 HB3 -0.09 0.01 0.12 -0.04 3.06 3.05 2dmsA16 PHE 55 HD2 0.21 0.22 0.13 -0.04 7.28 7.80 2dmsA16 PHE 55 HE2 0.04 0.04 -0.01 -0.04 7.38 7.42 2dmsA16 PHE 55 HZ 0.03 -0.05 -0.11 -0.04 7.32 7.15 2dmsA16 LYS 56 H 0.08 0.46 0.06 -0.55 8.42 8.47 2dmsA16 LYS 56 HA -0.02 0.03 0.53 -0.75 4.32 4.11 2dmsA16 LYS 56 HB2 0.03 -0.03 0.08 -0.04 1.87 1.90 2dmsA16 LYS 56 HB3 0.03 0.02 0.22 -0.04 1.79 2.02 2dmsA16 LYS 56 HG2 -0.02 0.02 -0.30 -0.04 1.46 1.12 2dmsA16 LYS 56 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 2dmsA16 LYS 56 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 2dmsA16 LYS 56 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2dmsA16 LYS 56 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2dmsA16 LYS 56 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2dmsA16 ASN 57 H -0.16 0.59 -0.18 -0.55 8.53 8.23 2dmsA16 ASN 57 HA -0.13 0.07 0.53 -0.75 4.76 4.48 2dmsA16 ASN 57 HB2 -0.30 0.09 0.08 -0.04 2.88 2.71 2dmsA16 ASN 57 HB3 -0.27 -0.01 -0.06 -0.04 2.79 2.41 2dmsA16 ASN 57 HD21 -0.08 -0.00 -0.06 -0.04 7.03 6.85 2dmsA16 ASN 57 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 2dmsA16 ARG 58 H -0.56 0.40 -0.06 -0.55 8.46 7.69 2dmsA16 ARG 58 HA -0.37 0.04 0.46 -0.75 4.34 3.73 2dmsA16 ARG 58 HB2 -1.10 0.10 0.24 -0.04 1.90 1.10 2dmsA16 ARG 58 HB3 -0.53 -0.00 -0.01 -0.04 1.80 1.22 2dmsA16 ARG 58 HG2 -1.14 -0.03 0.05 -0.04 1.67 0.51 2dmsA16 ARG 58 HG3 -1.89 -0.00 0.03 -0.04 1.67 -0.24 2dmsA16 ARG 58 HD2 -0.44 -0.03 -0.01 -0.04 3.22 2.69 2dmsA16 ARG 58 HD3 -0.28 0.01 0.00 -0.04 3.22 2.92 2dmsA16 ARG 59 H -0.31 0.52 -0.03 -0.55 8.46 8.09 2dmsA16 ARG 59 HA 0.05 0.01 0.37 -0.75 4.34 4.01 2dmsA16 ARG 59 HB2 -0.06 0.09 0.22 -0.04 1.90 2.11 2dmsA16 ARG 59 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.70 2dmsA16 ARG 59 HG2 0.16 -0.08 0.08 -0.04 1.67 1.79 2dmsA16 ARG 59 HG3 -0.10 0.15 0.21 -0.04 1.67 1.89 2dmsA16 ARG 59 HD2 -0.18 -0.07 -0.02 -0.04 3.22 2.91 2dmsA16 ARG 59 HD3 -0.30 0.04 -0.01 -0.04 3.22 2.91 2dmsA16 ALA 60 H -0.07 0.34 -0.29 -0.55 8.40 7.82 2dmsA16 ALA 60 HA -0.01 -0.02 0.33 -0.75 4.34 3.88 2dmsA16 ALA 60 HB3 -0.05 0.08 0.11 -0.04 1.41 1.51 2dmsA16 LYS 61 H -0.08 0.35 -0.33 -0.55 8.42 7.80 2dmsA16 LYS 61 HA -0.04 -0.04 0.38 -0.75 4.32 3.87 2dmsA16 LYS 61 HB2 -0.09 0.08 0.17 -0.04 1.87 1.99 2dmsA16 LYS 61 HB3 -0.07 0.07 0.12 -0.04 1.79 1.87 2dmsA16 LYS 61 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.33 2dmsA16 LYS 61 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 2dmsA16 LYS 61 HD2 -0.09 0.01 0.02 -0.04 1.69 1.59 2dmsA16 LYS 61 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.56 2dmsA16 LYS 61 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 2dmsA16 LYS 61 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 2dmsA16 CYS 62 H -0.02 0.41 -0.09 -0.55 8.50 8.25 2dmsA16 CYS 62 HA 0.00 -0.07 0.34 -0.75 4.58 4.10 2dmsA16 CYS 62 HB2 0.04 -0.02 0.12 -0.04 2.97 3.06 2dmsA16 CYS 62 HB3 0.04 0.07 0.11 -0.04 2.97 3.15 2dmsA16 ARG 63 H 0.01 0.50 -0.18 -0.55 8.46 8.24 2dmsA16 ARG 63 HA 0.03 -0.05 0.35 -0.75 4.34 3.92 2dmsA16 ARG 63 HB2 0.03 -0.06 0.07 -0.04 1.90 1.90 2dmsA16 ARG 63 HB3 0.01 0.08 0.11 -0.04 1.80 1.96 2dmsA16 ARG 63 HG2 0.04 -0.03 0.06 -0.04 1.67 1.70 2dmsA16 ARG 63 HG3 0.03 -0.09 0.00 -0.04 1.67 1.58 2dmsA16 ARG 63 HD2 0.01 0.14 -0.38 -0.04 3.22 2.96 2dmsA16 ARG 63 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.10 2dmsA16 GLN 64 H -0.00 0.39 -0.17 -0.55 8.47 8.15 2dmsA16 GLN 64 HA 0.00 -0.08 0.41 -0.75 4.36 3.93 2dmsA16 GLN 64 HB2 -0.01 -0.05 0.14 -0.04 2.15 2.19 2dmsA16 GLN 64 HB3 -0.01 0.11 0.21 -0.04 2.02 2.29 2dmsA16 GLN 64 HG2 -0.01 -0.07 0.00 -0.04 2.40 2.28 2dmsA16 GLN 64 HG3 -0.01 -0.00 -0.16 -0.04 2.39 2.18 2dmsA16 GLN 64 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.91 2dmsA16 GLN 64 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2dmsA16 GLN 65 H -0.00 0.31 -0.03 -0.55 8.47 8.21 2dmsA16 GLN 65 HA -0.00 -0.01 0.52 -0.75 4.36 4.11 2dmsA16 GLN 65 HB2 -0.00 -0.08 0.12 -0.04 2.15 2.15 2dmsA16 GLN 65 HB3 -0.01 -0.06 0.09 -0.04 2.02 2.00 2dmsA16 GLN 65 HG2 0.00 0.29 0.10 -0.04 2.40 2.74 2dmsA16 GLN 65 HG3 0.00 -0.05 -0.28 -0.04 2.39 2.02 2dmsA16 GLN 65 HE21 -0.00 0.00 -0.10 -0.04 6.97 6.83 2dmsA16 GLN 65 HE22 -0.01 -0.06 -0.06 -0.04 7.69 7.53 2dmsA16 GLN 66 H 0.00 0.09 0.18 -0.55 8.47 8.20 2dmsA16 GLN 66 HA 0.01 0.24 0.95 -0.75 4.36 4.80 2dmsA16 GLN 66 HB2 0.00 0.06 -0.04 -0.04 2.15 2.13 2dmsA16 GLN 66 HB3 0.00 -0.05 -0.02 -0.04 2.02 1.92 2dmsA16 GLN 66 HG2 0.01 -0.09 -0.20 -0.04 2.40 2.08 2dmsA16 GLN 66 HG3 0.01 0.10 0.05 -0.04 2.39 2.51 2dmsA16 GLN 66 HE21 0.01 0.08 0.01 -0.04 6.97 7.03 2dmsA16 GLN 66 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59 2dmsA16 GLN 67 H 0.01 0.14 0.13 -0.55 8.47 8.20 2dmsA16 GLN 67 HA 0.00 0.21 0.96 -0.75 4.36 4.77 2dmsA16 GLN 67 HB2 0.01 0.05 -0.02 -0.04 2.15 2.15 2dmsA16 GLN 67 HB3 0.01 -0.03 0.09 -0.04 2.02 2.04 2dmsA16 GLN 67 HG2 0.00 0.03 0.04 -0.04 2.40 2.43 2dmsA16 GLN 67 HG3 -0.00 -0.00 -0.02 -0.04 2.39 2.33 2dmsA16 GLN 67 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.84 2dmsA16 GLN 67 HE22 -0.00 0.02 0.05 -0.04 7.69 7.72 2dmsA16 GLN 68 H 0.01 0.15 0.19 -0.55 8.47 8.27 2dmsA16 GLN 68 HA 0.00 0.18 0.87 -0.75 4.36 4.66 2dmsA16 GLN 68 HB2 0.01 -0.02 0.01 -0.04 2.15 2.10 2dmsA16 GLN 68 HB3 0.00 0.05 -0.06 -0.04 2.02 1.97 2dmsA16 GLN 68 HG2 0.00 0.12 -0.02 -0.04 2.40 2.46 2dmsA16 GLN 68 HG3 0.00 -0.04 -0.25 -0.04 2.39 2.06 2dmsA16 GLN 68 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 2dmsA16 GLN 68 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2dmsA16 GLN 69 H 0.00 0.15 0.10 -0.55 8.47 8.18 2dmsA16 GLN 69 HA 0.00 0.09 0.56 -0.75 4.36 4.26 2dmsA16 GLN 69 HB2 0.00 0.02 0.03 -0.04 2.15 2.16 2dmsA16 GLN 69 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 2dmsA16 GLN 69 HG2 0.00 -0.05 0.20 -0.04 2.40 2.51 2dmsA16 GLN 69 HG3 0.00 0.01 0.13 -0.04 2.39 2.49 2dmsA16 GLN 69 HE21 0.00 -0.01 0.03 -0.04 6.97 6.96 2dmsA16 GLN 69 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 2dmsA16 GLN 70 H 0.01 0.32 0.32 -0.55 8.47 8.57 2dmsA16 GLN 70 HA 0.00 0.11 0.80 -0.75 4.36 4.52 2dmsA16 GLN 70 HB2 0.01 -0.02 -0.30 -0.04 2.15 1.80 2dmsA16 GLN 70 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 2dmsA16 GLN 70 HG2 0.00 0.02 0.10 -0.04 2.40 2.49 2dmsA16 GLN 70 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 2dmsA16 GLN 70 HE21 0.00 -0.00 0.01 -0.04 6.97 6.93 2dmsA16 GLN 70 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2dmsA16 ASN 71 H 0.00 0.23 0.21 -0.55 8.53 8.42 2dmsA16 ASN 71 HA 0.00 0.21 0.78 -0.75 4.76 4.99 2dmsA16 ASN 71 HB2 0.00 0.06 -0.15 -0.04 2.88 2.76 2dmsA16 ASN 71 HB3 0.00 -0.02 -0.03 -0.04 2.79 2.70 2dmsA16 ASN 71 HD21 0.00 -0.00 -0.12 -0.04 7.03 6.87 2dmsA16 ASN 71 HD22 0.00 -0.00 -0.06 -0.04 7.74 7.64 2dmsA16 GLY 72 H 0.00 0.19 0.12 -0.55 8.43 8.19 2dmsA16 GLY 72 HA2 -0.00 -0.00 0.39 -0.51 4.01 3.89 2dmsA16 GLY 72 HA3 -0.00 0.13 0.53 -0.51 4.01 4.16 2dmsA16 GLY 73 H -0.00 0.26 0.20 -0.55 8.43 8.35 2dmsA16 GLY 73 HA2 -0.00 0.09 0.48 -0.51 4.01 4.07 2dmsA16 GLY 73 HA3 0.00 0.08 0.33 -0.51 4.01 3.90 2dmsA16 GLN 74 H -0.00 0.18 0.17 -0.55 8.47 8.27 2dmsA16 GLN 74 HA -0.00 0.16 0.96 -0.75 4.36 4.73 2dmsA16 GLN 74 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.13 2dmsA16 GLN 74 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 2dmsA16 GLN 74 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 2dmsA16 GLN 74 HG3 -0.00 0.08 0.09 -0.04 2.39 2.52 2dmsA16 GLN 74 HE21 -0.00 0.01 0.14 -0.04 6.97 7.07 2dmsA16 GLN 74 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.66 2dmsA16 SER 75 H -0.00 0.23 0.22 -0.55 8.46 8.37 2dmsA16 SER 75 HA 0.00 0.18 0.77 -0.75 4.49 4.69 2dmsA16 SER 75 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 2dmsA16 SER 75 HB3 0.00 0.04 -0.20 -0.04 3.93 3.73 2dmsA16 GLY 76 H 0.00 0.12 0.00 -0.55 8.43 8.00 2dmsA16 GLY 76 HA2 0.00 0.10 0.51 -0.51 4.01 4.11 2dmsA16 GLY 76 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 2dmsA16 PRO 77 HA 0.00 0.05 0.44 -0.51 4.44 4.42 2dmsA16 PRO 77 HB2 0.00 0.15 0.12 -0.04 2.28 2.52 2dmsA16 PRO 77 HB3 0.00 -0.01 0.13 -0.04 2.02 2.11 2dmsA16 PRO 77 HG2 0.00 0.07 -0.02 -0.04 2.03 2.04 2dmsA16 PRO 77 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2dmsA16 PRO 77 HD2 0.00 0.14 0.11 -0.04 3.68 3.89 2dmsA16 PRO 77 HD3 0.00 0.05 0.07 -0.04 3.65 3.73 2dmsA16 SER 78 H 0.00 0.09 0.15 -0.55 8.46 8.16 2dmsA16 SER 78 HA 0.00 0.23 0.88 -0.75 4.49 4.85 2dmsA16 SER 78 HB2 0.00 0.01 0.00 -0.04 3.95 3.92 2dmsA16 SER 78 HB3 0.00 -0.09 0.11 -0.04 3.93 3.92 2dmsA16 SER 79 H 0.00 0.08 0.12 -0.55 8.46 8.12 2dmsA16 SER 79 HA 0.00 0.24 0.95 -0.75 4.49 4.92 2dmsA16 SER 79 HB2 0.00 0.02 -0.00 -0.04 3.95 3.92 2dmsA16 SER 79 HB3 0.00 0.05 -0.03 -0.04 3.93 3.91 2dmsA16 GLY 80 H 0.00 0.07 0.08 -0.55 8.43 8.04 2dmsA16 GLY 80 HA2 0.00 0.24 0.51 -0.51 4.01 4.25 2dmsA16 GLY 80 HA3 0.00 0.08 0.15 -0.51 4.01 3.74