============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 7 1.040 8.087 -6.395 43.761 -99.200 -91.000 TRP6 7 1.020 7.400 -8.638 44.042 -99.200 -91.000 TYR 11 0.840 6.693 -8.545 39.284 -99.200 -91.000 HIS 64 0.900 14.033 -8.025 13.623 -99.200 -91.000 TYR 75 0.840 30.705 20.574 4.212 -99.200 -91.000 HIS 88 0.900 19.522 -8.077 21.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vweA1 GLN 11 HA 0.00 -0.09 0.23 -0.75 4.36 3.75 2vweA1 ARG 12 H 0.00 0.22 0.16 -0.55 8.46 8.29 2vweA1 ARG 12 HA 0.00 0.12 0.61 -0.75 4.34 4.32 2vweA1 ARG 12 HB2 0.01 -0.01 0.07 -0.04 1.90 1.92 2vweA1 ARG 12 HB3 0.00 0.14 -0.07 -0.04 1.80 1.83 2vweA1 ARG 12 HG2 0.00 0.04 -0.17 -0.04 1.67 1.50 2vweA1 ARG 12 HG3 0.00 -0.05 -0.08 -0.04 1.67 1.51 2vweA1 ARG 12 HD2 0.00 -0.03 -0.09 -0.04 3.22 3.06 2vweA1 ARG 12 HD3 0.01 0.00 -0.15 -0.04 3.22 3.04 2vweA1 LYS 13 H 0.00 0.25 0.18 -0.55 8.42 8.30 2vweA1 LYS 13 HA 0.01 0.14 0.81 -0.75 4.32 4.52 2vweA1 LYS 13 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 2vweA1 LYS 13 HB3 0.00 0.04 -0.09 -0.04 1.79 1.71 2vweA1 LYS 13 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 2vweA1 LYS 13 HG3 0.00 0.03 -0.13 -0.04 1.46 1.32 2vweA1 LYS 13 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 2vweA1 LYS 13 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 2vweA1 LYS 13 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2vweA1 LYS 13 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2vweA1 VAL 14 H 0.01 0.12 0.15 -0.55 8.24 7.96 2vweA1 VAL 14 HA 0.01 0.17 0.66 -0.75 4.13 4.21 2vweA1 VAL 14 HB 0.02 -0.02 -0.07 -0.04 2.12 2.00 2vweA1 VAL 14 HG13 0.02 0.02 0.03 -0.04 0.97 1.00 2vweA1 VAL 14 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 2vweA1 VAL 15 H 0.03 0.20 0.15 -0.55 8.24 8.06 2vweA1 VAL 15 HA 0.01 0.15 0.92 -0.75 4.13 4.45 2vweA1 VAL 15 HB 0.03 -0.00 0.05 -0.04 2.12 2.16 2vweA1 VAL 15 HG13 -0.01 0.04 -0.11 -0.04 0.97 0.85 2vweA1 VAL 15 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 2vweA1 SER 16 H 0.01 0.16 0.12 -0.55 8.46 8.20 2vweA1 SER 16 HA 0.07 0.10 0.51 -0.75 4.49 4.42 2vweA1 SER 16 HB2 0.02 0.12 0.12 -0.04 3.95 4.17 2vweA1 SER 16 HB3 -0.02 -0.00 0.16 -0.04 3.93 4.03 2vweA1 TRP 17 H 0.25 0.19 0.20 -0.55 7.97 8.07 2vweA1 TRP 17 HA -0.01 0.14 0.38 -0.75 4.62 4.37 2vweA1 TRP 17 HB2 0.03 0.07 0.15 -0.04 3.23 3.44 2vweA1 TRP 17 HB3 0.05 -0.03 0.13 -0.04 3.23 3.34 2vweA1 TRP 17 HD1 0.08 0.02 0.06 -0.04 7.22 7.34 2vweA1 TRP 17 HE1 0.13 0.06 -0.01 -0.04 10.20 10.34 2vweA1 TRP 17 HE3 0.15 -0.05 -0.04 -0.04 7.59 7.61 2vweA1 TRP 17 HZ2 -0.01 0.05 -0.01 -0.04 7.44 7.42 2vweA1 TRP 17 HZ3 0.09 0.01 -0.02 -0.04 7.13 7.16 2vweA1 TRP 17 HH2 -0.05 0.02 -0.02 -0.04 7.19 7.11 2vweA1 ILE 18 H -0.05 0.07 -0.15 -0.55 8.25 7.57 2vweA1 ILE 18 HA -1.60 0.12 0.49 -0.75 4.18 2.44 2vweA1 ILE 18 HB -0.17 -0.06 0.07 -0.04 1.89 1.69 2vweA1 ILE 18 HG12 -0.05 0.06 0.04 -0.04 1.49 1.50 2vweA1 ILE 18 HG13 0.04 -0.08 0.05 -0.04 1.21 1.18 2vweA1 ILE 18 HG23 -0.26 0.03 -0.12 -0.04 0.93 0.54 2vweA1 ILE 18 HD13 0.02 0.02 0.01 -0.04 0.88 0.90 2vweA1 ASP 19 H -0.21 0.07 -0.22 -0.55 8.40 7.49 2vweA1 ASP 19 HA -0.22 0.07 0.42 -0.75 4.63 4.14 2vweA1 ASP 19 HB2 -0.08 0.10 0.06 -0.04 2.71 2.75 2vweA1 ASP 19 HB3 -0.08 0.04 0.05 -0.04 2.70 2.67 2vweA1 VAL 20 H -0.21 0.21 -0.42 -0.55 8.24 7.26 2vweA1 VAL 20 HA -0.04 0.07 0.48 -0.75 4.13 3.88 2vweA1 VAL 20 HB 0.05 0.09 0.18 -0.04 2.12 2.40 2vweA1 VAL 20 HG13 0.13 -0.00 -0.12 -0.04 0.97 0.94 2vweA1 VAL 20 HG23 0.08 0.05 -0.16 -0.04 0.95 0.88 2vweA1 TYR 21 H -0.58 0.50 0.03 -0.55 8.29 7.70 2vweA1 TYR 21 HA -0.11 0.11 0.50 -0.75 4.56 4.31 2vweA1 TYR 21 HB2 -0.22 0.01 0.06 -0.04 3.06 2.87 2vweA1 TYR 21 HB3 -0.40 -0.02 0.07 -0.04 2.98 2.59 2vweA1 TYR 21 HD2 -1.36 0.00 -0.23 -0.04 7.15 5.52 2vweA1 TYR 21 HE2 -0.87 -0.05 -0.06 -0.04 6.85 5.83 2vweA1 THR 22 H -0.46 0.42 -0.15 -0.55 8.28 7.54 2vweA1 THR 22 HA 0.03 0.04 0.37 -0.75 4.39 4.07 2vweA1 THR 22 HB -0.17 -0.01 0.08 -0.04 4.32 4.19 2vweA1 THR 22 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.05 2vweA1 ARG 23 H -0.08 0.25 -0.23 -0.55 8.46 7.85 2vweA1 ARG 23 HA -0.02 0.15 0.61 -0.75 4.34 4.33 2vweA1 ARG 23 HB2 -0.03 0.09 0.05 -0.04 1.90 1.96 2vweA1 ARG 23 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.80 2vweA1 ARG 23 HG2 -0.05 -0.03 0.01 -0.04 1.67 1.56 2vweA1 ARG 23 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 2vweA1 ARG 23 HD2 -0.03 0.06 -0.14 -0.04 3.22 3.07 2vweA1 ARG 23 HD3 -0.03 -0.06 -0.03 -0.04 3.22 3.06 2vweA1 ALA 24 H -0.00 0.05 -0.51 -0.55 8.40 7.40 2vweA1 ALA 24 HA 0.02 0.07 0.64 -0.75 4.34 4.31 2vweA1 ALA 24 HB3 0.04 -0.03 0.10 -0.04 1.41 1.48 2vweA1 THR 25 H 0.03 0.35 -0.15 -0.55 8.28 7.95 2vweA1 THR 25 HA 0.01 0.17 0.46 -0.75 4.39 4.28 2vweA1 THR 25 HB 0.02 0.07 -0.02 -0.04 4.32 4.35 2vweA1 THR 25 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 2vweA1 CYS 26 H 0.00 0.08 -0.07 -0.55 8.50 7.96 2vweA1 CYS 26 HA 0.01 0.23 0.31 -0.75 4.58 4.37 2vweA1 CYS 26 HB2 -0.00 -0.06 -0.19 -0.04 2.97 2.68 2vweA1 CYS 26 HB3 -0.01 -0.07 -0.08 -0.04 2.97 2.77 2vweA1 GLN 27 H 0.01 0.53 0.31 -0.55 8.47 8.78 2vweA1 GLN 27 HA 0.01 -0.05 0.13 -0.75 4.36 3.70 2vweA1 GLN 27 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 2vweA1 GLN 27 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2vweA1 GLN 27 HG2 0.01 0.31 -0.19 -0.04 2.40 2.48 2vweA1 GLN 27 HG3 0.01 -0.04 -0.23 -0.04 2.39 2.09 2vweA1 GLN 27 HE21 -0.01 -0.15 -0.02 -0.04 6.97 6.75 2vweA1 GLN 27 HE22 -0.00 0.18 0.04 -0.04 7.69 7.87 2vweA1 PRO 28 HA 0.06 0.10 0.38 -0.51 4.44 4.47 2vweA1 PRO 28 HB2 0.04 0.01 -0.03 -0.04 2.28 2.25 2vweA1 PRO 28 HB3 0.07 0.05 -0.23 -0.04 2.02 1.86 2vweA1 PRO 28 HG2 0.03 0.21 0.05 -0.04 2.03 2.27 2vweA1 PRO 28 HG3 0.04 -0.14 -0.28 -0.04 2.03 1.61 2vweA1 PRO 28 HD2 0.02 0.14 0.21 -0.04 3.68 4.00 2vweA1 PRO 28 HD3 0.01 0.02 0.15 -0.04 3.65 3.79 2vweA1 ARG 29 H 0.05 0.67 0.35 -0.55 8.46 8.97 2vweA1 ARG 29 HA 0.02 0.11 0.78 -0.75 4.34 4.49 2vweA1 ARG 29 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 2vweA1 ARG 29 HB3 0.02 0.12 -0.21 -0.04 1.80 1.69 2vweA1 ARG 29 HG2 0.03 0.07 0.13 -0.04 1.67 1.87 2vweA1 ARG 29 HG3 0.02 -0.05 -0.23 -0.04 1.67 1.37 2vweA1 ARG 29 HD2 0.02 -0.11 -0.08 -0.04 3.22 3.01 2vweA1 ARG 29 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.12 2vweA1 GLU 30 H 0.01 0.14 0.12 -0.55 8.60 8.33 2vweA1 GLU 30 HA 0.00 0.08 0.42 -0.75 4.29 4.04 2vweA1 GLU 30 HB2 0.01 -0.00 0.07 -0.04 2.09 2.12 2vweA1 GLU 30 HB3 0.00 0.00 0.13 -0.04 1.99 2.08 2vweA1 GLU 30 HG2 -0.00 -0.00 -0.25 -0.04 2.34 2.05 2vweA1 GLU 30 HG3 -0.00 -0.01 -0.15 -0.04 2.34 2.14 2vweA1 VAL 31 H -0.00 0.58 0.38 -0.55 8.24 8.64 2vweA1 VAL 31 HA 0.00 0.12 0.94 -0.75 4.13 4.44 2vweA1 VAL 31 HB -0.00 0.01 0.11 -0.04 2.12 2.19 2vweA1 VAL 31 HG13 0.01 0.04 -0.06 -0.04 0.97 0.92 2vweA1 VAL 31 HG23 0.02 0.04 -0.21 -0.04 0.95 0.76 2vweA1 VAL 32 H -0.00 0.12 0.14 -0.55 8.24 7.95 2vweA1 VAL 32 HA -0.01 0.20 0.72 -0.75 4.13 4.30 2vweA1 VAL 32 HB -0.00 0.00 -0.08 -0.04 2.12 2.00 2vweA1 VAL 32 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.84 2vweA1 VAL 32 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 2vweA1 VAL 33 H -0.01 0.72 0.34 -0.55 8.24 8.74 2vweA1 VAL 33 HA -0.01 0.22 0.92 -0.75 4.13 4.50 2vweA1 VAL 33 HB -0.02 -0.06 0.05 -0.04 2.12 2.05 2vweA1 VAL 33 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 2vweA1 VAL 33 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.72 2vweA1 PRO 34 HA -0.00 0.07 0.67 -0.51 4.44 4.67 2vweA1 PRO 34 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.23 2vweA1 PRO 34 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 2vweA1 PRO 34 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 2vweA1 PRO 34 HG3 -0.00 0.03 0.01 -0.04 2.03 2.03 2vweA1 PRO 34 HD2 -0.00 0.09 0.20 -0.04 3.68 3.92 2vweA1 PRO 34 HD3 -0.00 0.25 0.14 -0.04 3.65 4.00 2vweA1 LEU 35 H -0.01 0.61 0.39 -0.55 8.37 8.82 2vweA1 LEU 35 HA -0.01 0.01 0.55 -0.75 4.35 4.15 2vweA1 LEU 35 HB2 -0.00 0.18 0.10 -0.04 1.64 1.87 2vweA1 LEU 35 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 2vweA1 LEU 35 HG -0.01 -0.01 -0.09 -0.04 1.64 1.48 2vweA1 LEU 35 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.65 2vweA1 LEU 35 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.70 2vweA1 THR 36 H -0.01 0.16 0.28 -0.55 8.28 8.17 2vweA1 THR 36 HA -0.00 0.25 0.99 -0.75 4.39 4.87 2vweA1 THR 36 HB -0.00 -0.15 0.12 -0.04 4.32 4.24 2vweA1 THR 36 HG23 -0.00 0.05 -0.15 -0.04 1.22 1.08 2vweA1 VAL 37 H -0.00 0.17 0.18 -0.55 8.24 8.03 2vweA1 VAL 37 HA -0.00 0.53 0.53 -0.75 4.13 4.43 2vweA1 VAL 37 HB -0.01 0.04 0.13 -0.04 2.12 2.24 2vweA1 VAL 37 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.86 2vweA1 VAL 37 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.90 2vweA1 GLU 38 H -0.00 -0.01 -0.25 -0.55 8.60 7.79 2vweA1 GLU 38 HA -0.00 0.12 0.47 -0.75 4.29 4.13 2vweA1 GLU 38 HB2 -0.00 -0.03 0.00 -0.04 2.09 2.02 2vweA1 GLU 38 HB3 -0.00 0.05 0.01 -0.04 1.99 2.01 2vweA1 GLU 38 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 2vweA1 GLU 38 HG3 -0.00 -0.09 -0.00 -0.04 2.34 2.20 2vweA1 LEU 39 H -0.01 0.09 -0.33 -0.55 8.37 7.57 2vweA1 LEU 39 HA -0.01 0.15 0.77 -0.75 4.35 4.51 2vweA1 LEU 39 HB2 -0.01 -0.07 0.06 -0.04 1.64 1.59 2vweA1 LEU 39 HB3 -0.01 -0.00 0.14 -0.04 1.64 1.73 2vweA1 LEU 39 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 2vweA1 LEU 39 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2vweA1 LEU 39 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2vweA1 MET 40 H -0.01 0.64 0.20 -0.55 8.47 8.75 2vweA1 MET 40 HA -0.01 0.11 0.74 -0.75 4.52 4.60 2vweA1 MET 40 HB2 -0.01 0.04 -0.07 -0.04 2.15 2.07 2vweA1 MET 40 HB3 -0.01 0.02 0.08 -0.04 2.03 2.08 2vweA1 MET 40 HG2 -0.01 0.08 0.10 -0.04 2.63 2.76 2vweA1 MET 40 HG3 -0.01 -0.02 -0.05 -0.04 2.56 2.44 2vweA1 MET 40 HE3 -0.01 -0.03 -0.06 -0.04 2.10 1.95 2vweA1 GLY 41 H -0.00 0.07 0.01 -0.55 8.43 7.95 2vweA1 GLY 41 HA2 -0.00 0.20 0.27 -0.51 4.01 3.96 2vweA1 GLY 41 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.80 2vweA1 THR 42 H -0.00 0.11 0.11 -0.55 8.28 7.95 2vweA1 THR 42 HA -0.00 0.08 0.39 -0.75 4.39 4.10 2vweA1 THR 42 HB -0.00 0.01 -0.04 -0.04 4.32 4.25 2vweA1 THR 42 HG23 -0.01 0.01 0.02 -0.04 1.22 1.21 2vweA1 VAL 43 H 0.00 0.09 0.31 -0.55 8.24 8.09 2vweA1 VAL 43 HA 0.00 0.16 0.66 -0.75 4.13 4.19 2vweA1 VAL 43 HB 0.00 -0.05 0.01 -0.04 2.12 2.05 2vweA1 VAL 43 HG13 0.00 0.01 -0.14 -0.04 0.97 0.79 2vweA1 VAL 43 HG23 0.00 0.05 -0.10 -0.04 0.95 0.86 2vweA1 ALA 44 H 0.00 0.14 0.21 -0.55 8.40 8.21 2vweA1 ALA 44 HA 0.02 0.11 0.41 -0.75 4.34 4.12 2vweA1 ALA 44 HB3 0.02 0.05 -0.16 -0.04 1.41 1.28 2vweA1 LYS 45 H 0.01 0.29 0.20 -0.55 8.42 8.36 2vweA1 LYS 45 HA -0.02 0.10 0.68 -0.75 4.32 4.32 2vweA1 LYS 45 HB2 -0.03 0.02 0.16 -0.04 1.87 1.97 2vweA1 LYS 45 HB3 -0.04 0.02 0.05 -0.04 1.79 1.78 2vweA1 LYS 45 HG2 -0.05 0.02 0.06 -0.04 1.46 1.44 2vweA1 LYS 45 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.39 2vweA1 LYS 45 HD2 -0.22 0.00 0.03 -0.04 1.69 1.47 2vweA1 LYS 45 HD3 -0.12 0.01 0.02 -0.04 1.68 1.56 2vweA1 LYS 45 HE2 -0.08 0.01 0.01 -0.04 2.99 2.88 2vweA1 LYS 45 HE3 -0.12 -0.02 0.01 -0.04 2.99 2.82 2vweA1 GLN 46 H 0.02 0.17 0.04 -0.55 8.47 8.15 2vweA1 GLN 46 HA 0.00 0.18 0.68 -0.75 4.36 4.47 2vweA1 GLN 46 HB2 0.01 0.02 -0.12 -0.04 2.15 2.02 2vweA1 GLN 46 HB3 0.02 -0.06 0.03 -0.04 2.02 1.98 2vweA1 GLN 46 HG2 0.01 0.14 -0.20 -0.04 2.40 2.30 2vweA1 GLN 46 HG3 0.01 0.03 0.07 -0.04 2.39 2.45 2vweA1 GLN 46 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.89 2vweA1 GLN 46 HE22 0.01 0.04 -0.02 -0.04 7.69 7.67 2vweA1 LEU 47 H 0.00 0.21 0.07 -0.55 8.37 8.11 2vweA1 LEU 47 HA 0.01 0.19 0.89 -0.75 4.35 4.68 2vweA1 LEU 47 HB2 0.00 0.01 0.01 -0.04 1.64 1.62 2vweA1 LEU 47 HB3 0.00 0.09 -0.14 -0.04 1.64 1.56 2vweA1 LEU 47 HG 0.00 -0.04 -0.18 -0.04 1.64 1.38 2vweA1 LEU 47 HD13 0.00 -0.02 -0.19 -0.04 0.93 0.68 2vweA1 LEU 47 HD23 -0.00 0.01 -0.16 -0.04 0.89 0.69 2vweA1 VAL 48 H 0.01 0.62 0.19 -0.55 8.24 8.51 2vweA1 VAL 48 HA 0.00 -0.00 0.84 -0.75 4.13 4.22 2vweA1 VAL 48 HB 0.01 0.01 0.10 -0.04 2.12 2.20 2vweA1 VAL 48 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2vweA1 VAL 48 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 2vweA1 PRO 49 HA 0.00 0.03 0.44 -0.51 4.44 4.40 2vweA1 PRO 49 HB2 -0.00 0.04 0.11 -0.04 2.28 2.39 2vweA1 PRO 49 HB3 -0.00 0.00 0.16 -0.04 2.02 2.14 2vweA1 PRO 49 HG2 -0.00 0.12 0.08 -0.04 2.03 2.19 2vweA1 PRO 49 HG3 -0.00 0.01 0.14 -0.04 2.03 2.14 2vweA1 PRO 49 HD2 -0.00 0.13 0.45 -0.04 3.68 4.22 2vweA1 PRO 49 HD3 -0.00 0.07 0.19 -0.04 3.65 3.86 2vweA1 SER 50 H 0.00 0.09 0.19 -0.55 8.46 8.19 2vweA1 SER 50 HA -0.00 0.17 0.52 -0.75 4.49 4.43 2vweA1 SER 50 HB2 -0.00 0.01 0.24 -0.04 3.95 4.16 2vweA1 SER 50 HB3 0.00 0.06 0.21 -0.04 3.93 4.15 2vweA1 CYS 51 H -0.00 0.15 -0.42 -0.55 8.50 7.67 2vweA1 CYS 51 HA -0.01 0.13 0.66 -0.75 4.58 4.61 2vweA1 CYS 51 HB2 -0.00 0.06 -0.15 -0.04 2.97 2.84 2vweA1 CYS 51 HB3 -0.00 0.00 -0.17 -0.04 2.97 2.76 2vweA1 VAL 52 H -0.01 0.54 0.24 -0.55 8.24 8.46 2vweA1 VAL 52 HA -0.01 0.18 0.82 -0.75 4.13 4.37 2vweA1 VAL 52 HB -0.01 -0.03 0.08 -0.04 2.12 2.11 2vweA1 VAL 52 HG13 -0.01 0.00 -0.24 -0.04 0.97 0.68 2vweA1 VAL 52 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 2vweA1 THR 53 H -0.01 0.20 0.13 -0.55 8.28 8.05 2vweA1 THR 53 HA -0.01 0.32 1.02 -0.75 4.39 4.96 2vweA1 THR 53 HB -0.01 0.01 -0.12 -0.04 4.32 4.16 2vweA1 THR 53 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.93 2vweA1 VAL 54 H -0.02 0.62 0.29 -0.55 8.24 8.58 2vweA1 VAL 54 HA -0.03 0.13 0.76 -0.75 4.13 4.24 2vweA1 VAL 54 HB -0.09 0.04 -0.03 -0.04 2.12 2.01 2vweA1 VAL 54 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.63 2vweA1 VAL 54 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 2vweA1 GLN 55 H -0.02 0.15 0.11 -0.55 8.47 8.16 2vweA1 GLN 55 HA 0.01 0.19 0.47 -0.75 4.36 4.27 2vweA1 GLN 55 HB2 0.04 0.06 0.18 -0.04 2.15 2.39 2vweA1 GLN 55 HB3 0.05 0.04 -0.08 -0.04 2.02 1.98 2vweA1 GLN 55 HG2 0.02 -0.09 -0.03 -0.04 2.40 2.26 2vweA1 GLN 55 HG3 0.05 0.04 -0.01 -0.04 2.39 2.43 2vweA1 GLN 55 HE21 0.02 0.00 -0.08 -0.04 6.97 6.87 2vweA1 GLN 55 HE22 0.03 0.01 -0.05 -0.04 7.69 7.63 2vweA1 ARG 56 H 0.03 0.83 0.48 -0.55 8.46 9.24 2vweA1 ARG 56 HA 0.11 0.06 0.96 -0.75 4.34 4.71 2vweA1 ARG 56 HB2 0.03 0.05 0.03 -0.04 1.90 1.97 2vweA1 ARG 56 HB3 0.09 0.01 -0.02 -0.04 1.80 1.85 2vweA1 ARG 56 HG2 -0.08 -0.02 -0.43 -0.04 1.67 1.10 2vweA1 ARG 56 HG3 -0.04 0.02 -0.08 -0.04 1.67 1.52 2vweA1 ARG 56 HD2 -0.16 -0.02 -0.00 -0.04 3.22 3.00 2vweA1 ARG 56 HD3 -0.53 -0.04 -0.00 -0.04 3.22 2.61 2vweA1 CYS 57 H 0.54 0.12 0.07 -0.55 8.50 8.67 2vweA1 CYS 57 HA 0.06 0.20 0.45 -0.75 4.58 4.54 2vweA1 CYS 57 HB2 -0.11 -0.01 0.08 -0.04 2.97 2.89 2vweA1 CYS 57 HB3 -0.04 0.06 -0.23 -0.04 2.97 2.72 2vweA1 GLY 58 H 0.04 0.44 0.33 -0.55 8.43 8.69 2vweA1 GLY 58 HA2 0.03 0.16 0.84 -0.51 4.01 4.53 2vweA1 GLY 58 HA3 0.03 -0.02 0.27 -0.51 4.01 3.78 2vweA1 GLY 59 H 0.02 0.08 0.16 -0.55 8.43 8.13 2vweA1 GLY 59 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2vweA1 GLY 59 HA3 0.01 0.30 0.66 -0.51 4.01 4.48 2vweA1 CYS 60 H 0.02 0.71 0.23 -0.55 8.50 8.91 2vweA1 CYS 60 HA 0.01 0.06 0.73 -0.75 4.58 4.63 2vweA1 CYS 60 HB2 0.02 0.10 0.02 -0.04 2.97 3.07 2vweA1 CYS 60 HB3 0.02 0.02 -0.09 -0.04 2.97 2.88 2vweA1 CYS 61 H 0.01 0.20 0.10 -0.55 8.50 8.26 2vweA1 CYS 61 HA -0.00 0.05 0.59 -0.75 4.58 4.47 2vweA1 CYS 61 HB2 0.00 0.30 0.02 -0.04 2.97 3.25 2vweA1 CYS 61 HB3 -0.01 -0.10 0.04 -0.04 2.97 2.87 2vweA1 PRO 62 HA 0.02 0.09 0.38 -0.51 4.44 4.42 2vweA1 PRO 62 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.24 2vweA1 PRO 62 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2vweA1 PRO 62 HG2 -0.04 0.02 0.09 -0.04 2.03 2.06 2vweA1 PRO 62 HG3 -0.06 0.07 0.09 -0.04 2.03 2.08 2vweA1 PRO 62 HD2 -0.02 0.05 0.19 -0.04 3.68 3.87 2vweA1 PRO 62 HD3 -0.02 0.14 0.25 -0.04 3.65 3.97 2vweA1 ASP 63 H -0.00 0.07 -0.08 -0.55 8.40 7.84 2vweA1 ASP 63 HA 0.01 0.10 0.61 -0.75 4.63 4.59 2vweA1 ASP 63 HB2 0.00 0.02 0.04 -0.04 2.71 2.72 2vweA1 ASP 63 HB3 0.00 0.02 -0.06 -0.04 2.70 2.61 2vweA1 ASP 64 H 0.01 0.10 0.16 -0.55 8.40 8.12 2vweA1 ASP 64 HA 0.01 0.20 0.42 -0.75 4.63 4.50 2vweA1 ASP 64 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 2vweA1 ASP 64 HB3 0.01 -0.05 0.10 -0.04 2.70 2.71 2vweA1 GLY 65 H 0.00 0.01 -0.13 -0.55 8.43 7.77 2vweA1 GLY 65 HA2 0.00 0.16 0.49 -0.51 4.01 4.15 2vweA1 GLY 65 HA3 0.00 -0.02 0.32 -0.51 4.01 3.80 2vweA1 LEU 66 H 0.00 0.35 -0.84 -0.55 8.37 7.33 2vweA1 LEU 66 HA -0.00 0.41 0.90 -0.75 4.35 4.90 2vweA1 LEU 66 HB2 -0.00 0.01 -0.07 -0.04 1.64 1.54 2vweA1 LEU 66 HB3 -0.00 -0.03 -0.14 -0.04 1.64 1.43 2vweA1 LEU 66 HG -0.01 0.09 -0.44 -0.04 1.64 1.25 2vweA1 LEU 66 HD13 -0.00 0.00 -0.36 -0.04 0.93 0.53 2vweA1 LEU 66 HD23 -0.01 -0.04 -0.09 -0.04 0.89 0.71 2vweA1 GLU 67 H -0.00 0.47 0.20 -0.55 8.60 8.72 2vweA1 GLU 67 HA -0.00 0.16 0.81 -0.75 4.29 4.51 2vweA1 GLU 67 HB2 -0.00 0.02 0.00 -0.04 2.09 2.07 2vweA1 GLU 67 HB3 -0.00 0.01 -0.03 -0.04 1.99 1.92 2vweA1 GLU 67 HG2 -0.01 0.12 -0.03 -0.04 2.34 2.39 2vweA1 GLU 67 HG3 -0.01 -0.05 -0.15 -0.04 2.34 2.09 2vweA1 CYS 68 H -0.00 0.18 0.12 -0.55 8.50 8.25 2vweA1 CYS 68 HA -0.02 0.18 0.72 -0.75 4.58 4.70 2vweA1 CYS 68 HB2 -0.00 -0.07 -0.15 -0.04 2.97 2.71 2vweA1 CYS 68 HB3 -0.00 0.05 0.07 -0.04 2.97 3.05 2vweA1 VAL 69 H -0.03 0.55 0.27 -0.55 8.24 8.48 2vweA1 VAL 69 HA -0.07 0.20 0.90 -0.75 4.13 4.40 2vweA1 VAL 69 HB -0.05 0.09 -0.01 -0.04 2.12 2.10 2vweA1 VAL 69 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 2vweA1 VAL 69 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.82 2vweA1 PRO 70 HA -0.15 0.06 0.64 -0.51 4.44 4.47 2vweA1 PRO 70 HB2 -0.23 -0.00 -0.15 -0.04 2.28 1.86 2vweA1 PRO 70 HB3 -0.87 -0.04 0.05 -0.04 2.02 1.12 2vweA1 PRO 70 HG2 -0.16 0.05 0.03 -0.04 2.03 1.91 2vweA1 PRO 70 HG3 -0.55 0.02 0.03 -0.04 2.03 1.50 2vweA1 PRO 70 HD2 -0.13 0.12 0.23 -0.04 3.68 3.85 2vweA1 PRO 70 HD3 -0.27 0.17 0.16 -0.04 3.65 3.66 2vweA1 THR 71 H -0.05 0.71 0.45 -0.55 8.28 8.85 2vweA1 THR 71 HA -0.02 0.13 0.65 -0.75 4.39 4.39 2vweA1 THR 71 HB -0.01 -0.02 -0.03 -0.04 4.32 4.22 2vweA1 THR 71 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.93 2vweA1 GLY 72 H 0.01 0.18 0.27 -0.55 8.43 8.34 2vweA1 GLY 72 HA2 0.03 0.19 0.68 -0.51 4.01 4.40 2vweA1 GLY 72 HA3 0.03 0.04 0.29 -0.51 4.01 3.85 2vweA1 GLN 73 H 0.07 0.28 0.18 -0.55 8.47 8.45 2vweA1 GLN 73 HA 0.19 0.09 1.05 -0.75 4.36 4.93 2vweA1 GLN 73 HB2 0.12 0.08 -0.20 -0.04 2.15 2.12 2vweA1 GLN 73 HB3 0.32 -0.03 -0.21 -0.04 2.02 2.05 2vweA1 GLN 73 HG2 0.07 -0.00 -0.03 -0.04 2.40 2.40 2vweA1 GLN 73 HG3 0.10 0.00 -0.13 -0.04 2.39 2.31 2vweA1 GLN 73 HE21 0.03 0.10 -0.03 -0.04 6.97 7.03 2vweA1 GLN 73 HE22 0.05 -0.01 0.04 -0.04 7.69 7.72 2vweA1 HIS 74 H 0.25 0.76 0.32 -0.55 8.41 9.20 2vweA1 HIS 74 HA 0.01 0.10 0.89 -0.75 4.63 4.88 2vweA1 HIS 74 HB2 0.01 0.02 0.04 -0.04 3.26 3.29 2vweA1 HIS 74 HB3 0.01 -0.03 -0.10 -0.04 3.20 3.04 2vweA1 HIS 74 HD2 0.00 0.01 -0.13 -0.04 6.97 6.81 2vweA1 HIS 74 HE1 0.00 0.07 -0.06 -0.04 7.75 7.72 2vweA1 GLN 75 H -0.00 0.15 0.13 -0.55 8.47 8.19 2vweA1 GLN 75 HA -0.15 0.09 0.76 -0.75 4.36 4.31 2vweA1 GLN 75 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.18 2vweA1 GLN 75 HB3 -0.05 0.05 -0.13 -0.04 2.02 1.85 2vweA1 GLN 75 HG2 -0.05 -0.07 -0.11 -0.04 2.40 2.13 2vweA1 GLN 75 HG3 -0.01 -0.01 -0.04 -0.04 2.39 2.29 2vweA1 GLN 75 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.89 2vweA1 GLN 75 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 2vweA1 VAL 76 H -0.18 0.43 0.39 -0.55 8.24 8.33 2vweA1 VAL 76 HA -0.07 0.14 0.92 -0.75 4.13 4.37 2vweA1 VAL 76 HB -0.06 0.04 0.03 -0.04 2.12 2.09 2vweA1 VAL 76 HG13 -0.20 0.01 -0.05 -0.04 0.97 0.69 2vweA1 VAL 76 HG23 -0.14 -0.00 0.04 -0.04 0.95 0.81 2vweA1 ARG 77 H -0.02 0.17 0.20 -0.55 8.46 8.25 2vweA1 ARG 77 HA -0.03 0.19 1.18 -0.75 4.34 4.93 2vweA1 ARG 77 HB2 -0.01 0.06 -0.04 -0.04 1.90 1.87 2vweA1 ARG 77 HB3 -0.02 -0.03 -0.07 -0.04 1.80 1.65 2vweA1 ARG 77 HG2 -0.01 -0.03 0.11 -0.04 1.67 1.70 2vweA1 ARG 77 HG3 -0.01 -0.00 0.05 -0.04 1.67 1.67 2vweA1 ARG 77 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.11 2vweA1 ARG 77 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.12 2vweA1 MET 78 H -0.02 0.77 0.37 -0.55 8.47 9.04 2vweA1 MET 78 HA -0.01 0.14 0.98 -0.75 4.52 4.87 2vweA1 MET 78 HB2 -0.02 -0.02 -0.05 -0.04 2.15 2.02 2vweA1 MET 78 HB3 -0.01 0.08 -0.07 -0.04 2.03 1.99 2vweA1 MET 78 HG2 -0.01 0.02 -0.04 -0.04 2.63 2.55 2vweA1 MET 78 HG3 -0.02 -0.05 -0.44 -0.04 2.56 2.01 2vweA1 MET 78 HE3 -0.04 -0.00 -0.19 -0.04 2.10 1.83 2vweA1 GLN 79 H -0.01 0.13 0.17 -0.55 8.47 8.22 2vweA1 GLN 79 HA -0.00 0.22 0.78 -0.75 4.36 4.60 2vweA1 GLN 79 HB2 -0.00 -0.04 0.14 -0.04 2.15 2.20 2vweA1 GLN 79 HB3 -0.00 -0.04 0.14 -0.04 2.02 2.07 2vweA1 GLN 79 HG2 -0.00 -0.02 -0.14 -0.04 2.40 2.20 2vweA1 GLN 79 HG3 -0.00 0.12 0.02 -0.04 2.39 2.49 2vweA1 GLN 79 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.88 2vweA1 GLN 79 HE22 -0.00 0.10 -0.02 -0.04 7.69 7.73 2vweA1 ILE 80 H -0.00 0.56 0.10 -0.55 8.25 8.36 2vweA1 ILE 80 HA -0.00 0.21 0.89 -0.75 4.18 4.52 2vweA1 ILE 80 HB -0.00 -0.07 -0.18 -0.04 1.89 1.60 2vweA1 ILE 80 HG12 -0.01 -0.03 -0.69 -0.04 1.49 0.71 2vweA1 ILE 80 HG13 -0.01 -0.04 -0.25 -0.04 1.21 0.87 2vweA1 ILE 80 HG23 -0.00 -0.01 -0.38 -0.04 0.93 0.50 2vweA1 ILE 80 HD13 -0.00 0.04 -0.11 -0.04 0.88 0.76 2vweA1 LEU 81 H 0.00 0.53 0.24 -0.55 8.37 8.59 2vweA1 LEU 81 HA 0.00 0.02 0.76 -0.75 4.35 4.37 2vweA1 LEU 81 HB2 0.00 0.00 0.11 -0.04 1.64 1.72 2vweA1 LEU 81 HB3 0.00 0.06 0.27 -0.04 1.64 1.93 2vweA1 LEU 81 HG 0.01 -0.02 -0.32 -0.04 1.64 1.26 2vweA1 LEU 81 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 2vweA1 LEU 81 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2vweA1 MET 82 H 0.01 0.66 0.50 -0.55 8.47 9.09 2vweA1 MET 82 HA 0.01 0.08 0.76 -0.75 4.52 4.62 2vweA1 MET 82 HB2 0.01 0.07 0.30 -0.04 2.15 2.49 2vweA1 MET 82 HB3 0.01 0.13 -0.03 -0.04 2.03 2.10 2vweA1 MET 82 HG2 0.01 -0.03 -0.15 -0.04 2.63 2.41 2vweA1 MET 82 HG3 0.00 -0.00 -0.23 -0.04 2.56 2.29 2vweA1 MET 82 HE3 0.01 0.02 0.06 -0.04 2.10 2.14 2vweA1 ILE 83 H 0.03 0.43 0.19 -0.55 8.25 8.34 2vweA1 ILE 83 HA 0.04 0.05 0.60 -0.75 4.18 4.12 2vweA1 ILE 83 HB 0.06 -0.03 0.30 -0.04 1.89 2.18 2vweA1 ILE 83 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.41 2vweA1 ILE 83 HG13 0.03 0.05 -0.03 -0.04 1.21 1.22 2vweA1 ILE 83 HG23 0.14 -0.01 -0.08 -0.04 0.93 0.94 2vweA1 ILE 83 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.77 2vweA1 ARG 84 H 0.04 0.27 0.29 -0.55 8.46 8.51 2vweA1 ARG 84 HA 0.10 0.09 0.92 -0.75 4.34 4.69 2vweA1 ARG 84 HB2 0.03 0.11 0.02 -0.04 1.90 2.02 2vweA1 ARG 84 HB3 0.03 0.08 -0.12 -0.04 1.80 1.75 2vweA1 ARG 84 HG2 0.05 -0.10 0.02 -0.04 1.67 1.60 2vweA1 ARG 84 HG3 0.04 0.03 0.04 -0.04 1.67 1.74 2vweA1 ARG 84 HD2 0.02 0.10 0.03 -0.04 3.22 3.32 2vweA1 ARG 84 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 2vweA1 TYR 85 H 0.20 0.13 0.12 -0.55 8.29 8.19 2vweA1 TYR 85 HA -0.00 0.10 0.24 -0.75 4.56 4.15 2vweA1 TYR 85 HB2 -0.00 -0.03 0.10 -0.04 3.06 3.09 2vweA1 TYR 85 HB3 -0.00 0.04 -0.03 -0.04 2.98 2.94 2vweA1 TYR 85 HD2 -0.00 -0.02 -0.12 -0.04 7.15 6.98 2vweA1 TYR 85 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 2vweA1 PRO 86 HA 0.03 0.12 0.69 -0.51 4.44 4.77 2vweA1 PRO 86 HB2 0.03 0.00 0.02 -0.04 2.28 2.28 2vweA1 PRO 86 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 2vweA1 PRO 86 HG2 0.04 0.06 0.03 -0.04 2.03 2.12 2vweA1 PRO 86 HG3 0.05 0.06 0.01 -0.04 2.03 2.11 2vweA1 PRO 86 HD2 0.08 -0.02 0.04 -0.04 3.68 3.74 2vweA1 PRO 86 HD3 0.12 0.08 0.06 -0.04 3.65 3.87 2vweA1 SER 87 H 0.02 0.12 -0.20 -0.55 8.46 7.86 2vweA1 SER 87 HA -0.02 0.05 0.10 -0.75 4.49 3.87 2vweA1 SER 87 HB2 -0.01 0.15 0.15 -0.04 3.95 4.20 2vweA1 SER 87 HB3 0.00 -0.08 0.02 -0.04 3.93 3.83 2vweA1 SER 88 H -0.03 0.09 0.11 -0.55 8.46 8.09 2vweA1 SER 88 HA 0.01 -0.16 0.69 -0.75 4.49 4.28 2vweA1 SER 88 HB2 -0.03 0.05 0.17 -0.04 3.95 4.10 2vweA1 SER 88 HB3 -0.02 -0.03 0.14 -0.04 3.93 3.97 2vweA1 GLN 89 H 0.01 0.48 0.45 -0.55 8.47 8.87 2vweA1 GLN 89 HA -0.00 0.14 0.92 -0.75 4.36 4.66 2vweA1 GLN 89 HB2 0.00 -0.00 0.01 -0.04 2.15 2.12 2vweA1 GLN 89 HB3 0.00 0.09 -0.12 -0.04 2.02 1.95 2vweA1 GLN 89 HG2 0.01 0.07 0.14 -0.04 2.40 2.58 2vweA1 GLN 89 HG3 0.01 -0.09 0.00 -0.04 2.39 2.27 2vweA1 GLN 89 HE21 0.00 -0.02 0.01 -0.04 6.97 6.93 2vweA1 GLN 89 HE22 0.01 0.02 0.04 -0.04 7.69 7.72 2vweA1 LEU 90 H -0.00 0.19 0.13 -0.55 8.37 8.15 2vweA1 LEU 90 HA 0.00 0.04 0.86 -0.75 4.35 4.50 2vweA1 LEU 90 HB2 -0.00 -0.03 0.07 -0.04 1.64 1.64 2vweA1 LEU 90 HB3 -0.00 -0.01 0.22 -0.04 1.64 1.81 2vweA1 LEU 90 HG -0.00 0.09 -0.18 -0.04 1.64 1.52 2vweA1 LEU 90 HD13 -0.00 0.00 -0.25 -0.04 0.93 0.65 2vweA1 LEU 90 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2vweA1 GLY 91 H 0.00 0.39 0.29 -0.55 8.43 8.57 2vweA1 GLY 91 HA2 0.00 0.13 0.61 -0.51 4.01 4.24 2vweA1 GLY 91 HA3 0.00 -0.01 0.37 -0.51 4.01 3.86 2vweA1 GLU 92 H -0.00 0.22 0.20 -0.55 8.60 8.48 2vweA1 GLU 92 HA -0.00 0.22 1.01 -0.75 4.29 4.76 2vweA1 GLU 92 HB2 -0.00 -0.01 -0.17 -0.04 2.09 1.87 2vweA1 GLU 92 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 2vweA1 GLU 92 HG2 -0.01 0.10 -0.11 -0.04 2.34 2.28 2vweA1 GLU 92 HG3 -0.00 -0.00 -0.15 -0.04 2.34 2.14 2vweA1 MET 93 H -0.01 0.73 0.34 -0.55 8.47 8.98 2vweA1 MET 93 HA -0.01 0.14 0.69 -0.75 4.52 4.59 2vweA1 MET 93 HB2 -0.01 0.01 0.10 -0.04 2.15 2.20 2vweA1 MET 93 HB3 -0.01 -0.01 -0.16 -0.04 2.03 1.82 2vweA1 MET 93 HG2 -0.01 0.04 -0.13 -0.04 2.63 2.49 2vweA1 MET 93 HG3 -0.02 -0.02 -0.38 -0.04 2.56 2.10 2vweA1 MET 93 HE3 -0.02 -0.00 -0.21 -0.04 2.10 1.83 2vweA1 SER 94 H -0.02 0.23 0.18 -0.55 8.46 8.30 2vweA1 SER 94 HA -0.03 0.21 1.12 -0.75 4.49 5.04 2vweA1 SER 94 HB2 -0.03 0.06 -0.12 -0.04 3.95 3.82 2vweA1 SER 94 HB3 -0.02 -0.03 -0.18 -0.04 3.93 3.66 2vweA1 LEU 95 H -0.05 0.80 0.33 -0.55 8.37 8.91 2vweA1 LEU 95 HA -0.04 0.11 0.68 -0.75 4.35 4.34 2vweA1 LEU 95 HB2 -0.06 -0.01 -0.07 -0.04 1.64 1.45 2vweA1 LEU 95 HB3 -0.07 0.09 -0.06 -0.04 1.64 1.56 2vweA1 LEU 95 HG -0.03 0.01 -0.37 -0.04 1.64 1.21 2vweA1 LEU 95 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.69 2vweA1 LEU 95 HD23 -0.03 0.01 0.04 -0.04 0.89 0.87 2vweA1 GLU 96 H -0.06 0.16 0.11 -0.55 8.60 8.26 2vweA1 GLU 96 HA -0.10 0.01 0.56 -0.75 4.29 4.01 2vweA1 GLU 96 HB2 -0.04 0.00 0.05 -0.04 2.09 2.07 2vweA1 GLU 96 HB3 -0.07 0.02 0.06 -0.04 1.99 1.96 2vweA1 GLU 96 HG2 -0.05 0.01 -0.28 -0.04 2.34 1.99 2vweA1 GLU 96 HG3 -0.02 -0.03 -0.13 -0.04 2.34 2.12 2vweA1 GLU 97 H -0.17 0.30 0.09 -0.55 8.60 8.28 2vweA1 GLU 97 HA -0.24 0.16 0.90 -0.75 4.29 4.35 2vweA1 GLU 97 HB2 -0.19 -0.05 -0.07 -0.04 2.09 1.73 2vweA1 GLU 97 HB3 -0.41 0.15 0.22 -0.04 1.99 1.90 2vweA1 GLU 97 HG2 0.00 0.27 0.05 -0.04 2.34 2.62 2vweA1 GLU 97 HG3 -0.08 -0.08 0.17 -0.04 2.34 2.31 2vweA1 HIS 98 H -0.22 0.45 0.29 -0.55 8.41 8.39 2vweA1 HIS 98 HA 0.06 0.01 0.67 -0.75 4.63 4.61 2vweA1 HIS 98 HB2 0.03 0.04 -0.02 -0.04 3.26 3.27 2vweA1 HIS 98 HB3 0.03 -0.02 0.01 -0.04 3.20 3.18 2vweA1 HIS 98 HD2 0.02 -0.02 -0.17 -0.04 6.97 6.75 2vweA1 HIS 98 HE1 0.00 0.08 0.04 -0.04 7.75 7.83 2vweA1 SER 99 H 0.15 0.55 0.46 -0.55 8.46 9.08 2vweA1 SER 99 HA 0.09 0.18 0.89 -0.75 4.49 4.90 2vweA1 SER 99 HB2 0.04 -0.00 0.11 -0.04 3.95 4.05 2vweA1 SER 99 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.86 2vweA1 GLN 100 H 0.04 0.19 0.33 -0.55 8.47 8.49 2vweA1 GLN 100 HA 0.02 0.20 0.64 -0.75 4.36 4.47 2vweA1 GLN 100 HB2 0.00 0.02 -0.18 -0.04 2.15 1.95 2vweA1 GLN 100 HB3 -0.00 -0.07 0.00 -0.04 2.02 1.91 2vweA1 GLN 100 HG2 -0.00 0.08 0.14 -0.04 2.40 2.58 2vweA1 GLN 100 HG3 0.00 0.06 0.15 -0.04 2.39 2.56 2vweA1 GLN 100 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.89 2vweA1 GLN 100 HE22 -0.01 0.12 0.05 -0.04 7.69 7.81 2vweA1 CYS 101 H -0.00 0.29 0.15 -0.55 8.50 8.38 2vweA1 CYS 101 HA -0.05 0.05 1.00 -0.75 4.58 4.84 2vweA1 CYS 101 HB2 -0.02 0.08 -0.32 -0.04 2.97 2.67 2vweA1 CYS 101 HB3 -0.05 0.09 -0.25 -0.04 2.97 2.72 2vweA1 GLU 102 H -0.03 0.70 0.28 -0.55 8.60 9.00 2vweA1 GLU 102 HA -0.02 0.13 0.65 -0.75 4.29 4.31 2vweA1 GLU 102 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.10 2vweA1 GLU 102 HB3 -0.02 -0.01 -0.17 -0.04 1.99 1.75 2vweA1 GLU 102 HG2 -0.02 0.03 -0.12 -0.04 2.34 2.19 2vweA1 GLU 102 HG3 -0.02 0.01 -0.37 -0.04 2.34 1.93 2vweA1 CYS 103 H -0.01 0.14 0.13 -0.55 8.50 8.21 2vweA1 CYS 103 HA -0.01 0.44 0.97 -0.75 4.58 5.22 2vweA1 CYS 103 HB2 -0.01 -0.05 0.14 -0.04 2.97 3.01 2vweA1 CYS 103 HB3 -0.01 -0.00 -0.07 -0.04 2.97 2.85 2vweA1 ARG 104 H -0.01 0.40 0.24 -0.55 8.46 8.54 2vweA1 ARG 104 HA -0.01 0.18 0.93 -0.75 4.34 4.68 2vweA1 ARG 104 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.84 2vweA1 ARG 104 HB3 -0.01 0.09 0.07 -0.04 1.80 1.91 2vweA1 ARG 104 HG2 -0.01 -0.00 -0.20 -0.04 1.67 1.42 2vweA1 ARG 104 HG3 -0.02 0.01 -0.23 -0.04 1.67 1.40 2vweA1 ARG 104 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2vweA1 ARG 104 HD3 -0.01 -0.00 -0.09 -0.04 3.22 3.07 2vweA1 PRO 105 HA -0.00 0.28 0.75 -0.51 4.44 4.96 2vweA1 PRO 105 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 2vweA1 PRO 105 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 2vweA1 PRO 105 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2vweA1 PRO 105 HG3 -0.00 0.00 0.07 -0.04 2.03 2.06 2vweA1 PRO 105 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 2vweA1 PRO 105 HD3 -0.01 0.14 0.23 -0.04 3.65 3.97 2vweA1 LYS 106 H -0.00 0.24 0.27 -0.55 8.42 8.37 2vweA1 LYS 106 HA -0.00 0.11 0.65 -0.75 4.32 4.33 2vweA1 LYS 106 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.88 2vweA1 LYS 106 HB3 -0.00 0.02 0.05 -0.04 1.79 1.81 2vweA1 LYS 106 HG2 -0.00 -0.01 -0.08 -0.04 1.46 1.33 2vweA1 LYS 106 HG3 -0.00 0.07 -0.19 -0.04 1.46 1.30 2vweA1 LYS 106 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2vweA1 LYS 106 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.51 2vweA1 LYS 106 HE2 0.00 -0.00 -0.20 -0.04 2.99 2.75 2vweA1 LYS 106 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 2vweA1 LYS 107 H -0.00 0.10 0.05 -0.55 8.42 8.01 2vweA1 LYS 107 HA -0.00 0.09 0.71 -0.75 4.32 4.37