============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 10 0.900 -9.350 -8.318 2.618 -99.200 -91.000 TYR 15 0.840 -1.625 2.011 -7.727 -99.200 -91.000 HIS 34 0.900 0.904 -5.116 10.987 -99.200 -91.000 HIS 44 0.900 19.054 -4.833 1.123 -99.200 -91.000 TRP 51 1.040 9.401 6.517 3.905 -99.200 -91.000 TRP6 51 1.020 8.875 7.038 1.676 -99.200 -91.000 HIS 57 0.900 -10.488 9.298 -1.815 -99.200 -91.000 HIS 59 0.900 -13.157 8.728 -6.263 -99.200 -91.000 HIS 69 0.900 -4.525 4.402 15.071 -99.200 -91.000 TRP 79 1.040 -10.632 4.374 0.468 -99.200 -91.000 TRP6 79 1.020 -8.765 3.218 -0.363 -99.200 -91.000 PHE 87 1.000 -4.777 2.150 1.642 -99.200 -91.000 PHE 89 1.000 6.072 3.691 1.812 -99.200 -91.000 PHE 93 1.000 0.045 13.614 4.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wgrA6 GLY 1 HA2 0.00 0.01 0.19 -0.51 4.01 3.69 1wgrA6 GLY 1 HA3 0.00 -0.17 0.24 -0.51 4.01 3.57 1wgrA6 SER 2 H 0.00 -0.03 0.06 -0.55 8.46 7.95 1wgrA6 SER 2 HA -0.00 -0.09 0.34 -0.75 4.49 3.98 1wgrA6 SER 2 HB2 -0.00 0.03 -0.36 -0.04 3.95 3.58 1wgrA6 SER 2 HB3 -0.00 0.07 0.02 -0.04 3.93 3.98 1wgrA6 SER 3 H -0.00 -0.01 0.08 -0.55 8.46 7.97 1wgrA6 SER 3 HA -0.00 -0.12 0.38 -0.75 4.49 3.99 1wgrA6 SER 3 HB2 -0.00 0.36 0.08 -0.04 3.95 4.35 1wgrA6 SER 3 HB3 -0.00 -0.08 -0.04 -0.04 3.93 3.76 1wgrA6 GLY 4 H 0.00 0.01 0.04 -0.55 8.43 7.93 1wgrA6 GLY 4 HA2 0.00 0.14 0.45 -0.51 4.01 4.10 1wgrA6 GLY 4 HA3 0.00 -0.06 0.35 -0.51 4.01 3.80 1wgrA6 SER 5 H 0.01 0.11 0.01 -0.55 8.46 8.03 1wgrA6 SER 5 HA 0.01 0.15 0.53 -0.75 4.49 4.42 1wgrA6 SER 5 HB2 0.01 0.01 -0.33 -0.04 3.95 3.60 1wgrA6 SER 5 HB3 0.02 -0.06 0.06 -0.04 3.93 3.90 1wgrA6 SER 6 H 0.00 0.31 0.13 -0.55 8.46 8.36 1wgrA6 SER 6 HA 0.01 0.18 0.88 -0.75 4.49 4.80 1wgrA6 SER 6 HB2 0.00 -0.01 -0.09 -0.04 3.95 3.81 1wgrA6 SER 6 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 1wgrA6 GLY 7 H -0.02 0.18 -0.01 -0.55 8.43 8.04 1wgrA6 GLY 7 HA2 -0.02 0.07 0.37 -0.51 4.01 3.91 1wgrA6 GLY 7 HA3 -0.03 0.04 0.46 -0.51 4.01 3.97 1wgrA6 ARG 8 H -0.07 0.13 0.12 -0.55 8.46 8.08 1wgrA6 ARG 8 HA -0.06 0.16 0.71 -0.75 4.34 4.39 1wgrA6 ARG 8 HB2 -0.10 -0.03 0.11 -0.04 1.90 1.84 1wgrA6 ARG 8 HB3 -0.09 0.13 0.08 -0.04 1.80 1.88 1wgrA6 ARG 8 HG2 -0.04 0.02 0.04 -0.04 1.67 1.64 1wgrA6 ARG 8 HG3 -0.04 0.02 0.01 -0.04 1.67 1.62 1wgrA6 ARG 8 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.09 1wgrA6 ARG 8 HD3 -0.04 -0.04 0.07 -0.04 3.22 3.16 1wgrA6 PRO 9 HA -0.10 0.05 0.53 -0.51 4.44 4.41 1wgrA6 PRO 9 HB2 -0.03 0.02 -0.05 -0.04 2.28 2.18 1wgrA6 PRO 9 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1wgrA6 PRO 9 HG2 -0.04 0.03 0.00 -0.04 2.03 1.98 1wgrA6 PRO 9 HG3 -0.03 0.05 0.05 -0.04 2.03 2.06 1wgrA6 PRO 9 HD2 -0.06 0.09 0.20 -0.04 3.68 3.87 1wgrA6 PRO 9 HD3 -0.05 0.18 0.26 -0.04 3.65 3.99 1wgrA6 HIS 10 H 0.06 0.61 0.36 -0.55 8.41 8.90 1wgrA6 HIS 10 HA -0.00 0.19 0.90 -0.75 4.63 4.97 1wgrA6 HIS 10 HB2 -0.03 -0.03 0.08 -0.04 3.26 3.25 1wgrA6 HIS 10 HB3 -0.01 0.00 -0.06 -0.04 3.20 3.09 1wgrA6 HIS 10 HD2 -0.03 -0.24 0.14 -0.04 6.97 6.80 1wgrA6 HIS 10 HE1 -0.01 0.05 -0.06 -0.04 7.75 7.68 1wgrA6 VAL 11 H 0.04 0.25 0.05 -0.55 8.24 8.03 1wgrA6 VAL 11 HA 0.02 0.17 0.69 -0.75 4.13 4.26 1wgrA6 VAL 11 HB 0.02 0.01 0.15 -0.04 2.12 2.27 1wgrA6 VAL 11 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 1wgrA6 VAL 11 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1wgrA6 VAL 12 H 0.03 0.44 0.29 -0.55 8.24 8.44 1wgrA6 VAL 12 HA 0.13 0.07 0.44 -0.75 4.13 4.01 1wgrA6 VAL 12 HB -0.03 -0.01 0.10 -0.04 2.12 2.14 1wgrA6 VAL 12 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.74 1wgrA6 VAL 12 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 1wgrA6 LYS 13 H 0.22 0.16 0.16 -0.55 8.42 8.41 1wgrA6 LYS 13 HA -0.02 0.29 1.03 -0.75 4.32 4.86 1wgrA6 LYS 13 HB2 0.22 -0.03 0.22 -0.04 1.87 2.25 1wgrA6 LYS 13 HB3 -0.10 0.03 0.02 -0.04 1.79 1.71 1wgrA6 LYS 13 HG2 0.00 0.02 -0.18 -0.04 1.46 1.26 1wgrA6 LYS 13 HG3 0.09 0.12 -0.06 -0.04 1.46 1.57 1wgrA6 LYS 13 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.68 1wgrA6 LYS 13 HD3 0.13 0.00 0.01 -0.04 1.68 1.78 1wgrA6 LYS 13 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.87 1wgrA6 LYS 13 HE3 -0.06 0.02 -0.11 -0.04 2.99 2.80 1wgrA6 VAL 14 H -0.03 0.45 0.12 -0.55 8.24 8.23 1wgrA6 VAL 14 HA 0.27 0.19 0.88 -0.75 4.13 4.72 1wgrA6 VAL 14 HB -0.05 0.02 -0.02 -0.04 2.12 2.03 1wgrA6 VAL 14 HG13 0.04 -0.02 -0.28 -0.04 0.97 0.67 1wgrA6 VAL 14 HG23 0.03 -0.04 -0.22 -0.04 0.95 0.67 1wgrA6 TYR 15 H 0.44 0.83 0.46 -0.55 8.29 9.46 1wgrA6 TYR 15 HA 0.08 0.08 0.80 -0.75 4.56 4.77 1wgrA6 TYR 15 HB2 0.09 0.03 0.13 -0.04 3.06 3.28 1wgrA6 TYR 15 HB3 0.07 0.05 -0.06 -0.04 2.98 3.00 1wgrA6 TYR 15 HD2 0.08 0.11 0.07 -0.04 7.15 7.36 1wgrA6 TYR 15 HE2 0.06 0.01 0.02 -0.04 6.85 6.90 1wgrA6 SER 16 H 0.16 0.31 -0.08 -0.55 8.46 8.31 1wgrA6 SER 16 HA 0.24 0.20 1.01 -0.75 4.49 5.18 1wgrA6 SER 16 HB2 0.17 -0.03 0.11 -0.04 3.95 4.15 1wgrA6 SER 16 HB3 0.13 0.12 0.04 -0.04 3.93 4.18 1wgrA6 GLU 17 H 0.18 0.26 0.15 -0.55 8.60 8.65 1wgrA6 GLU 17 HA 0.10 0.09 0.26 -0.75 4.29 3.99 1wgrA6 GLU 17 HB2 0.13 -0.03 0.18 -0.04 2.09 2.33 1wgrA6 GLU 17 HB3 0.08 0.05 -0.04 -0.04 1.99 2.04 1wgrA6 GLU 17 HG2 0.08 0.03 0.02 -0.04 2.34 2.42 1wgrA6 GLU 17 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 1wgrA6 ASP 18 H 0.11 0.02 -0.21 -0.55 8.40 7.77 1wgrA6 ASP 18 HA 0.06 0.06 0.32 -0.75 4.63 4.32 1wgrA6 ASP 18 HB2 0.07 0.02 0.09 -0.04 2.71 2.85 1wgrA6 ASP 18 HB3 0.07 -0.08 0.06 -0.04 2.70 2.71 1wgrA6 GLY 19 H 0.10 0.12 -0.38 -0.55 8.43 7.72 1wgrA6 GLY 19 HA2 0.12 0.08 0.26 -0.51 4.01 3.96 1wgrA6 GLY 19 HA3 0.08 0.15 0.77 -0.51 4.01 4.50 1wgrA6 ALA 20 H 0.06 0.04 -0.08 -0.55 8.40 7.88 1wgrA6 ALA 20 HA 0.03 0.06 0.39 -0.75 4.34 4.07 1wgrA6 ALA 20 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1wgrA6 CYS 21 H -0.01 0.15 0.32 -0.55 8.50 8.42 1wgrA6 CYS 21 HA -0.18 0.02 0.78 -0.75 4.58 4.44 1wgrA6 CYS 21 HB2 -0.94 0.02 -0.04 -0.04 2.97 1.97 1wgrA6 CYS 21 HB3 -0.21 0.06 0.13 -0.04 2.97 2.90 1wgrA6 ARG 22 H -0.14 0.67 0.37 -0.55 8.46 8.81 1wgrA6 ARG 22 HA -0.09 0.18 0.94 -0.75 4.34 4.62 1wgrA6 ARG 22 HB2 -0.08 0.04 0.09 -0.04 1.90 1.90 1wgrA6 ARG 22 HB3 -0.10 -0.02 -0.05 -0.04 1.80 1.59 1wgrA6 ARG 22 HG2 -0.06 -0.01 -0.13 -0.04 1.67 1.43 1wgrA6 ARG 22 HG3 -0.08 0.00 -0.02 -0.04 1.67 1.53 1wgrA6 ARG 22 HD2 -0.08 0.07 0.09 -0.04 3.22 3.27 1wgrA6 ARG 22 HD3 -0.07 -0.08 0.20 -0.04 3.22 3.23 1wgrA6 SER 23 H -0.07 0.23 0.21 -0.55 8.46 8.28 1wgrA6 SER 23 HA -0.06 0.32 1.10 -0.75 4.49 5.11 1wgrA6 SER 23 HB2 -0.03 -0.02 -0.09 -0.04 3.95 3.77 1wgrA6 SER 23 HB3 -0.05 0.04 -0.11 -0.04 3.93 3.77 1wgrA6 VAL 24 H -0.03 0.55 0.25 -0.55 8.24 8.47 1wgrA6 VAL 24 HA -0.05 0.18 0.85 -0.75 4.13 4.36 1wgrA6 VAL 24 HB -0.06 0.01 -0.09 -0.04 2.12 1.94 1wgrA6 VAL 24 HG13 -0.10 0.02 -0.24 -0.04 0.97 0.61 1wgrA6 VAL 24 HG23 -0.08 -0.04 -0.07 -0.04 0.95 0.72 1wgrA6 GLU 25 H -0.03 0.20 0.12 -0.55 8.60 8.35 1wgrA6 GLU 25 HA -0.00 0.14 0.73 -0.75 4.29 4.41 1wgrA6 GLU 25 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 1wgrA6 GLU 25 HB3 -0.01 0.00 0.01 -0.04 1.99 1.94 1wgrA6 GLU 25 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.23 1wgrA6 GLU 25 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.22 1wgrA6 VAL 26 H 0.02 0.59 0.35 -0.55 8.24 8.65 1wgrA6 VAL 26 HA -0.01 0.16 0.81 -0.75 4.13 4.34 1wgrA6 VAL 26 HB -0.05 -0.10 0.11 -0.04 2.12 2.04 1wgrA6 VAL 26 HG13 -0.03 -0.02 -0.36 -0.04 0.97 0.52 1wgrA6 VAL 26 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 1wgrA6 ALA 27 H -0.02 0.17 0.20 -0.55 8.40 8.21 1wgrA6 ALA 27 HA 0.17 0.16 1.02 -0.75 4.34 4.93 1wgrA6 ALA 27 HB3 0.02 0.06 -0.00 -0.04 1.41 1.44 1wgrA6 ALA 28 H 0.16 0.21 0.13 -0.55 8.40 8.36 1wgrA6 ALA 28 HA -0.18 -0.07 0.37 -0.75 4.34 3.70 1wgrA6 ALA 28 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 1wgrA6 GLY 29 H -0.12 0.04 0.27 -0.55 8.43 8.07 1wgrA6 GLY 29 HA2 -0.09 0.00 0.41 -0.51 4.01 3.83 1wgrA6 GLY 29 HA3 -0.10 0.12 0.57 -0.51 4.01 4.10 1wgrA6 ALA 30 H -0.17 0.44 0.26 -0.55 8.40 8.39 1wgrA6 ALA 30 HA -0.62 0.05 0.46 -0.75 4.34 3.48 1wgrA6 ALA 30 HB3 -0.17 0.01 0.15 -0.04 1.41 1.36 1wgrA6 THR 31 H -0.12 0.01 0.29 -0.55 8.28 7.91 1wgrA6 THR 31 HA -0.09 -0.02 1.09 -0.75 4.39 4.62 1wgrA6 THR 31 HB -0.01 0.31 -0.23 -0.04 4.32 4.35 1wgrA6 THR 31 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 1wgrA6 ALA 32 H -0.06 0.81 0.28 -0.55 8.40 8.88 1wgrA6 ALA 32 HA -0.14 -0.01 0.45 -0.75 4.34 3.89 1wgrA6 ALA 32 HB3 -0.04 0.04 0.19 -0.04 1.41 1.57 1wgrA6 ARG 33 H 0.04 0.18 -0.43 -0.55 8.46 7.69 1wgrA6 ARG 33 HA 0.04 0.19 0.63 -0.75 4.34 4.45 1wgrA6 ARG 33 HB2 0.05 -0.06 -0.04 -0.04 1.90 1.81 1wgrA6 ARG 33 HB3 0.10 0.01 -0.04 -0.04 1.80 1.83 1wgrA6 ARG 33 HG2 0.02 0.03 -0.09 -0.04 1.67 1.58 1wgrA6 ARG 33 HG3 -0.05 0.02 -0.46 -0.04 1.67 1.13 1wgrA6 ARG 33 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.17 1wgrA6 ARG 33 HD3 0.04 0.01 0.06 -0.04 3.22 3.28 1wgrA6 HIS 34 H 0.18 0.07 -0.09 -0.55 8.41 8.02 1wgrA6 HIS 34 HA -0.03 0.14 0.41 -0.75 4.63 4.39 1wgrA6 HIS 34 HB2 -0.06 -0.06 0.28 -0.04 3.26 3.39 1wgrA6 HIS 34 HB3 -0.05 0.09 0.02 -0.04 3.20 3.21 1wgrA6 HIS 34 HD2 -0.03 0.06 0.03 -0.04 6.97 6.99 1wgrA6 HIS 34 HE1 -0.01 0.06 -0.00 -0.04 7.75 7.75 1wgrA6 VAL 35 H -0.01 0.36 -0.08 -0.55 8.24 7.96 1wgrA6 VAL 35 HA -0.08 0.09 0.27 -0.75 4.13 3.65 1wgrA6 VAL 35 HB -0.14 0.00 0.02 -0.04 2.12 1.96 1wgrA6 VAL 35 HG13 -0.19 0.01 -0.24 -0.04 0.97 0.51 1wgrA6 VAL 35 HG23 -0.15 0.01 -0.07 -0.04 0.95 0.70 1wgrA6 CYS 36 H -0.05 0.31 -0.33 -0.55 8.50 7.87 1wgrA6 CYS 36 HA -0.29 0.02 0.24 -0.75 4.58 3.79 1wgrA6 CYS 36 HB2 0.19 0.08 0.00 -0.04 2.97 3.20 1wgrA6 CYS 36 HB3 0.08 0.07 0.08 -0.04 2.97 3.16 1wgrA6 GLU 37 H -0.04 0.49 -0.43 -0.55 8.60 8.08 1wgrA6 GLU 37 HA -0.04 -0.02 0.40 -0.75 4.29 3.88 1wgrA6 GLU 37 HB2 -0.11 0.11 0.22 -0.04 2.09 2.27 1wgrA6 GLU 37 HB3 -0.09 -0.06 0.01 -0.04 1.99 1.82 1wgrA6 GLU 37 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 1wgrA6 GLU 37 HG3 -0.09 -0.05 -0.01 -0.04 2.34 2.16 1wgrA6 MET 38 H -0.09 0.55 -0.08 -0.55 8.47 8.31 1wgrA6 MET 38 HA -0.07 0.01 0.47 -0.75 4.52 4.17 1wgrA6 MET 38 HB2 -0.09 -0.01 0.12 -0.04 2.15 2.13 1wgrA6 MET 38 HB3 -0.07 -0.05 0.03 -0.04 2.03 1.89 1wgrA6 MET 38 HG2 -0.03 -0.02 -0.00 -0.04 2.63 2.54 1wgrA6 MET 38 HG3 -0.04 0.15 -0.03 -0.04 2.56 2.60 1wgrA6 MET 38 HE3 -0.03 0.03 -0.08 -0.04 2.10 1.97 1wgrA6 LEU 39 H -0.21 0.52 -0.26 -0.55 8.37 7.87 1wgrA6 LEU 39 HA -0.21 0.11 0.63 -0.75 4.35 4.13 1wgrA6 LEU 39 HB2 -0.76 -0.02 0.02 -0.04 1.64 0.85 1wgrA6 LEU 39 HB3 -0.56 -0.02 -0.09 -0.04 1.64 0.93 1wgrA6 LEU 39 HG -0.29 0.08 -0.25 -0.04 1.64 1.14 1wgrA6 LEU 39 HD13 -0.54 -0.04 -0.24 -0.04 0.93 0.07 1wgrA6 LEU 39 HD23 -0.20 0.01 -0.18 -0.04 0.89 0.48 1wgrA6 VAL 40 H -0.21 0.99 0.19 -0.55 8.24 8.65 1wgrA6 VAL 40 HA -0.16 -0.03 0.27 -0.75 4.13 3.45 1wgrA6 VAL 40 HB -0.04 -0.08 -0.01 -0.04 2.12 1.96 1wgrA6 VAL 40 HG13 0.06 -0.06 -0.04 -0.04 0.97 0.89 1wgrA6 VAL 40 HG23 -0.04 -0.01 0.09 -0.04 0.95 0.95 1wgrA6 GLN 41 H -0.08 0.34 -0.43 -0.55 8.47 7.76 1wgrA6 GLN 41 HA -0.02 -0.13 0.28 -0.75 4.36 3.74 1wgrA6 GLN 41 HB2 -0.06 0.20 -0.00 -0.04 2.15 2.24 1wgrA6 GLN 41 HB3 -0.04 -0.04 -0.10 -0.04 2.02 1.80 1wgrA6 GLN 41 HG2 -0.01 -0.17 0.04 -0.04 2.40 2.21 1wgrA6 GLN 41 HG3 -0.03 0.09 0.06 -0.04 2.39 2.47 1wgrA6 GLN 41 HE21 -0.03 -0.03 -0.00 -0.04 6.97 6.88 1wgrA6 GLN 41 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.60 1wgrA6 ARG 42 H -0.08 0.25 -0.17 -0.55 8.46 7.90 1wgrA6 ARG 42 HA -0.08 0.04 0.37 -0.75 4.34 3.91 1wgrA6 ARG 42 HB2 -0.06 0.23 -0.40 -0.04 1.90 1.64 1wgrA6 ARG 42 HB3 -0.04 -0.07 0.30 -0.04 1.80 1.95 1wgrA6 ARG 42 HG2 -0.08 -0.02 0.05 -0.04 1.67 1.59 1wgrA6 ARG 42 HG3 -0.05 -0.04 -0.01 -0.04 1.67 1.52 1wgrA6 ARG 42 HD2 -0.09 -0.00 -0.11 -0.04 3.22 2.98 1wgrA6 ARG 42 HD3 -0.06 -0.05 -0.01 -0.04 3.22 3.06 1wgrA6 ALA 43 H -0.03 0.31 -0.82 -0.55 8.40 7.31 1wgrA6 ALA 43 HA -0.08 0.06 0.39 -0.75 4.34 3.95 1wgrA6 ALA 43 HB3 -0.27 0.04 -0.06 -0.04 1.41 1.07 1wgrA6 HIS 44 H 0.02 0.26 -0.01 -0.55 8.41 8.14 1wgrA6 HIS 44 HA -0.02 0.17 0.95 -0.75 4.63 4.98 1wgrA6 HIS 44 HB2 -0.01 0.06 0.07 -0.04 3.26 3.34 1wgrA6 HIS 44 HB3 -0.02 0.02 -0.05 -0.04 3.20 3.11 1wgrA6 HIS 44 HD2 -0.01 -0.00 -0.01 -0.04 6.97 6.90 1wgrA6 HIS 44 HE1 -0.02 0.01 0.01 -0.04 7.75 7.71 1wgrA6 ALA 45 H 0.05 0.10 -0.03 -0.55 8.40 7.96 1wgrA6 ALA 45 HA 0.02 0.11 0.38 -0.75 4.34 4.10 1wgrA6 ALA 45 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 1wgrA6 LEU 46 H 0.00 0.08 0.10 -0.55 8.37 8.01 1wgrA6 LEU 46 HA -0.02 0.03 0.41 -0.75 4.35 4.02 1wgrA6 LEU 46 HB2 -0.11 0.24 -0.33 -0.04 1.64 1.39 1wgrA6 LEU 46 HB3 -0.08 -0.07 0.24 -0.04 1.64 1.68 1wgrA6 LEU 46 HG -0.04 -0.01 0.21 -0.04 1.64 1.76 1wgrA6 LEU 46 HD13 -0.10 0.03 -0.00 -0.04 0.93 0.82 1wgrA6 LEU 46 HD23 -0.05 -0.03 0.03 -0.04 0.89 0.80 1wgrA6 SER 47 H 0.01 0.17 0.18 -0.55 8.46 8.27 1wgrA6 SER 47 HA 0.02 0.27 0.96 -0.75 4.49 4.98 1wgrA6 SER 47 HB2 0.06 -0.14 0.19 -0.04 3.95 4.03 1wgrA6 SER 47 HB3 0.01 0.12 -0.03 -0.04 3.93 3.99 1wgrA6 ASP 48 H 0.07 0.12 0.16 -0.55 8.40 8.21 1wgrA6 ASP 48 HA 0.05 0.20 0.74 -0.75 4.63 4.87 1wgrA6 ASP 48 HB2 0.03 -0.01 -0.07 -0.04 2.71 2.62 1wgrA6 ASP 48 HB3 0.04 0.00 0.15 -0.04 2.70 2.85 1wgrA6 GLU 49 H 0.13 0.10 0.10 -0.55 8.60 8.39 1wgrA6 GLU 49 HA 0.10 0.21 1.06 -0.75 4.29 4.91 1wgrA6 GLU 49 HB2 0.27 -0.07 0.12 -0.04 2.09 2.37 1wgrA6 GLU 49 HB3 0.30 0.13 -0.01 -0.04 1.99 2.37 1wgrA6 GLU 49 HG2 0.09 -0.02 -0.17 -0.04 2.34 2.19 1wgrA6 GLU 49 HG3 0.12 0.00 -0.00 -0.04 2.34 2.42 1wgrA6 THR 50 H 0.07 0.13 0.14 -0.55 8.28 8.07 1wgrA6 THR 50 HA 0.20 0.08 0.53 -0.75 4.39 4.45 1wgrA6 THR 50 HB 0.01 0.02 0.08 -0.04 4.32 4.38 1wgrA6 THR 50 HG23 0.06 -0.00 0.06 -0.04 1.22 1.29 1wgrA6 TRP 51 H 0.26 0.23 0.24 -0.55 7.97 8.15 1wgrA6 TRP 51 HA -0.12 0.16 0.66 -0.75 4.62 4.57 1wgrA6 TRP 51 HB2 0.18 -0.03 -0.07 -0.04 3.23 3.27 1wgrA6 TRP 51 HB3 -0.34 0.00 0.03 -0.04 3.23 2.88 1wgrA6 TRP 51 HD1 -0.01 0.11 -0.81 -0.04 7.22 6.48 1wgrA6 TRP 51 HE1 -0.04 -0.06 -0.09 -0.04 10.20 9.97 1wgrA6 TRP 51 HE3 -1.99 0.03 -0.26 -0.04 7.59 5.33 1wgrA6 TRP 51 HZ2 -0.06 0.02 -0.01 -0.04 7.44 7.34 1wgrA6 TRP 51 HZ3 -0.47 0.18 -0.30 -0.04 7.13 6.50 1wgrA6 TRP 51 HH2 -0.11 0.01 0.01 -0.04 7.19 7.06 1wgrA6 GLY 52 H 0.12 0.34 0.19 -0.55 8.43 8.53 1wgrA6 GLY 52 HA2 0.16 0.08 0.62 -0.51 4.01 4.36 1wgrA6 GLY 52 HA3 0.00 0.09 0.34 -0.51 4.01 3.94 1wgrA6 LEU 53 H 0.05 0.25 0.22 -0.55 8.37 8.34 1wgrA6 LEU 53 HA 0.26 0.25 1.02 -0.75 4.35 5.13 1wgrA6 LEU 53 HB2 0.04 -0.01 0.14 -0.04 1.64 1.76 1wgrA6 LEU 53 HB3 0.20 -0.01 -0.02 -0.04 1.64 1.76 1wgrA6 LEU 53 HG 0.04 0.00 -0.12 -0.04 1.64 1.53 1wgrA6 LEU 53 HD13 -0.54 -0.03 -0.06 -0.04 0.93 0.26 1wgrA6 LEU 53 HD23 0.24 0.01 -0.13 -0.04 0.89 0.97 1wgrA6 VAL 54 H 0.28 0.33 0.29 -0.55 8.24 8.59 1wgrA6 VAL 54 HA 0.08 0.07 1.07 -0.75 4.13 4.60 1wgrA6 VAL 54 HB 0.11 0.08 0.07 -0.04 2.12 2.34 1wgrA6 VAL 54 HG13 0.14 0.03 -0.34 -0.04 0.97 0.76 1wgrA6 VAL 54 HG23 -0.22 0.01 -0.38 -0.04 0.95 0.33 1wgrA6 GLU 55 H 0.13 0.37 0.33 -0.55 8.60 8.89 1wgrA6 GLU 55 HA -0.09 0.21 0.83 -0.75 4.29 4.48 1wgrA6 GLU 55 HB2 -0.09 0.08 0.04 -0.04 2.09 2.08 1wgrA6 GLU 55 HB3 0.30 -0.10 0.07 -0.04 1.99 2.22 1wgrA6 GLU 55 HG2 -0.07 0.05 0.28 -0.04 2.34 2.56 1wgrA6 GLU 55 HG3 -0.40 -0.01 -0.14 -0.04 2.34 1.75 1wgrA6 CYS 56 H -0.41 0.67 0.39 -0.55 8.50 8.61 1wgrA6 CYS 56 HA -0.28 0.24 1.02 -0.75 4.58 4.80 1wgrA6 CYS 56 HB2 -0.17 -0.02 -0.03 -0.04 2.97 2.72 1wgrA6 CYS 56 HB3 -0.18 0.00 -0.09 -0.04 2.97 2.66 1wgrA6 HIS 57 H -0.19 0.53 0.19 -0.55 8.41 8.39 1wgrA6 HIS 57 HA -0.11 0.30 0.97 -0.75 4.63 5.05 1wgrA6 HIS 57 HB2 -0.26 -0.16 0.20 -0.04 3.26 3.00 1wgrA6 HIS 57 HB3 -0.66 -0.09 0.09 -0.04 3.20 2.50 1wgrA6 HIS 57 HD2 -0.13 -0.03 -0.15 -0.04 6.97 6.62 1wgrA6 HIS 57 HE1 -0.51 0.03 -0.10 -0.04 7.75 7.12 1wgrA6 PRO 58 HA -0.00 0.04 0.50 -0.51 4.44 4.46 1wgrA6 PRO 58 HB2 -0.04 0.06 0.24 -0.04 2.28 2.50 1wgrA6 PRO 58 HB3 -0.09 -0.04 0.08 -0.04 2.02 1.94 1wgrA6 PRO 58 HG2 -0.11 0.31 0.03 -0.04 2.03 2.22 1wgrA6 PRO 58 HG3 -0.16 -0.01 0.05 -0.04 2.03 1.87 1wgrA6 PRO 58 HD2 -0.02 0.10 -0.14 -0.04 3.68 3.58 1wgrA6 PRO 58 HD3 -0.18 0.18 -0.19 -0.04 3.65 3.42 1wgrA6 HIS 59 H -0.01 0.22 -0.15 -0.55 8.41 7.93 1wgrA6 HIS 59 HA -0.04 0.13 0.48 -0.75 4.63 4.45 1wgrA6 HIS 59 HB2 -0.05 -0.03 -0.03 -0.04 3.26 3.12 1wgrA6 HIS 59 HB3 -0.05 0.30 -0.01 -0.04 3.20 3.39 1wgrA6 HIS 59 HD2 -0.08 -0.18 -0.78 -0.04 6.97 5.89 1wgrA6 HIS 59 HE1 -0.28 0.03 -0.04 -0.04 7.75 7.41 1wgrA6 LEU 60 H -0.70 0.08 0.11 -0.55 8.37 7.31 1wgrA6 LEU 60 HA -0.16 0.25 0.83 -0.75 4.35 4.51 1wgrA6 LEU 60 HB2 -0.29 -0.03 -0.01 -0.04 1.64 1.28 1wgrA6 LEU 60 HB3 -0.21 0.05 0.09 -0.04 1.64 1.53 1wgrA6 LEU 60 HG -1.55 -0.06 0.00 -0.04 1.64 -0.01 1wgrA6 LEU 60 HD13 -0.31 0.01 -0.03 -0.04 0.93 0.56 1wgrA6 LEU 60 HD23 -0.18 -0.01 -0.24 -0.04 0.89 0.42 1wgrA6 ALA 61 H -0.12 0.06 0.12 -0.55 8.40 7.90 1wgrA6 ALA 61 HA -0.06 0.05 0.36 -0.75 4.34 3.94 1wgrA6 ALA 61 HB3 -0.05 0.05 -0.03 -0.04 1.41 1.34 1wgrA6 LEU 62 H -0.05 0.06 0.08 -0.55 8.37 7.91 1wgrA6 LEU 62 HA -0.03 0.27 0.91 -0.75 4.35 4.75 1wgrA6 LEU 62 HB2 -0.01 -0.06 -0.14 -0.04 1.64 1.39 1wgrA6 LEU 62 HB3 0.14 -0.02 -0.10 -0.04 1.64 1.62 1wgrA6 LEU 62 HG 0.01 -0.03 0.04 -0.04 1.64 1.61 1wgrA6 LEU 62 HD13 -0.04 0.06 -0.07 -0.04 0.93 0.84 1wgrA6 LEU 62 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.82 1wgrA6 GLU 63 H -0.01 0.24 0.05 -0.55 8.60 8.33 1wgrA6 GLU 63 HA -0.09 0.26 0.88 -0.75 4.29 4.59 1wgrA6 GLU 63 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 1wgrA6 GLU 63 HB3 0.05 -0.00 -0.06 -0.04 1.99 1.93 1wgrA6 GLU 63 HG2 -0.00 -0.02 -0.11 -0.04 2.34 2.17 1wgrA6 GLU 63 HG3 -0.06 0.22 -0.06 -0.04 2.34 2.40 1wgrA6 ARG 64 H -0.07 0.61 0.21 -0.55 8.46 8.65 1wgrA6 ARG 64 HA 0.14 0.24 1.06 -0.75 4.34 5.03 1wgrA6 ARG 64 HB2 0.08 0.01 -0.06 -0.04 1.90 1.89 1wgrA6 ARG 64 HB3 0.06 -0.03 0.03 -0.04 1.80 1.83 1wgrA6 ARG 64 HG2 0.13 0.06 -0.21 -0.04 1.67 1.61 1wgrA6 ARG 64 HG3 0.12 0.05 0.05 -0.04 1.67 1.84 1wgrA6 ARG 64 HD2 0.16 -0.05 -0.11 -0.04 3.22 3.18 1wgrA6 ARG 64 HD3 0.12 -0.01 -0.10 -0.04 3.22 3.19 1wgrA6 GLY 65 H 0.32 0.23 0.18 -0.55 8.43 8.61 1wgrA6 GLY 65 HA2 -0.01 0.09 1.08 -0.51 4.01 4.67 1wgrA6 GLY 65 HA3 -0.22 0.08 0.35 -0.51 4.01 3.71 1wgrA6 LEU 66 H 0.05 0.28 0.25 -0.55 8.37 8.40 1wgrA6 LEU 66 HA 0.04 0.17 0.89 -0.75 4.35 4.69 1wgrA6 LEU 66 HB2 0.03 -0.09 0.05 -0.04 1.64 1.59 1wgrA6 LEU 66 HB3 0.12 0.03 -0.04 -0.04 1.64 1.71 1wgrA6 LEU 66 HG 0.12 0.07 0.01 -0.04 1.64 1.80 1wgrA6 LEU 66 HD13 0.13 -0.03 -0.16 -0.04 0.93 0.83 1wgrA6 LEU 66 HD23 0.38 -0.01 -0.08 -0.04 0.89 1.14 1wgrA6 GLU 67 H -0.06 0.07 0.14 -0.55 8.60 8.20 1wgrA6 GLU 67 HA -0.03 0.21 0.42 -0.75 4.29 4.13 1wgrA6 GLU 67 HB2 -0.26 0.01 0.13 -0.04 2.09 1.93 1wgrA6 GLU 67 HB3 -0.14 -0.23 0.19 -0.04 1.99 1.76 1wgrA6 GLU 67 HG2 0.03 0.07 0.08 -0.04 2.34 2.48 1wgrA6 GLU 67 HG3 0.02 0.08 0.06 -0.04 2.34 2.45 1wgrA6 ASP 68 H -0.00 0.15 0.19 -0.55 8.40 8.19 1wgrA6 ASP 68 HA -0.00 0.18 0.52 -0.75 4.63 4.58 1wgrA6 ASP 68 HB2 0.07 0.01 0.03 -0.04 2.71 2.78 1wgrA6 ASP 68 HB3 0.05 0.06 0.03 -0.04 2.70 2.79 1wgrA6 HIS 69 H 0.09 0.11 0.11 -0.55 8.41 8.16 1wgrA6 HIS 69 HA 0.03 0.07 0.39 -0.75 4.63 4.36 1wgrA6 HIS 69 HB2 0.02 0.08 0.09 -0.04 3.26 3.40 1wgrA6 HIS 69 HB3 0.02 0.01 0.13 -0.04 3.20 3.32 1wgrA6 HIS 69 HD2 0.01 0.01 -0.27 -0.04 6.97 6.67 1wgrA6 HIS 69 HE1 0.02 0.06 0.01 -0.04 7.75 7.79 1wgrA6 GLU 70 H -0.46 -0.09 -0.70 -0.55 8.60 6.80 1wgrA6 GLU 70 HA -0.22 0.06 0.27 -0.75 4.29 3.64 1wgrA6 GLU 70 HB2 -0.15 0.22 -0.16 -0.04 2.09 1.95 1wgrA6 GLU 70 HB3 -0.08 0.07 -0.19 -0.04 1.99 1.75 1wgrA6 GLU 70 HG2 -0.53 -0.06 -0.01 -0.04 2.34 1.70 1wgrA6 GLU 70 HG3 -0.13 -0.15 0.07 -0.04 2.34 2.08 1wgrA6 SER 71 H -0.05 0.15 0.13 -0.55 8.46 8.15 1wgrA6 SER 71 HA -0.08 0.20 0.70 -0.75 4.49 4.55 1wgrA6 SER 71 HB2 -0.05 0.04 0.20 -0.04 3.95 4.10 1wgrA6 SER 71 HB3 -0.09 -0.38 0.10 -0.04 3.93 3.52 1wgrA6 VAL 72 H -0.14 0.22 0.21 -0.55 8.24 7.98 1wgrA6 VAL 72 HA -0.04 0.09 0.22 -0.75 4.13 3.64 1wgrA6 VAL 72 HB -0.50 0.06 -0.13 -0.04 2.12 1.51 1wgrA6 VAL 72 HG13 -0.58 0.01 -0.18 -0.04 0.97 0.18 1wgrA6 VAL 72 HG23 -0.19 -0.03 -0.18 -0.04 0.95 0.51 1wgrA6 VAL 73 H -0.15 0.15 -0.32 -0.55 8.24 7.36 1wgrA6 VAL 73 HA -0.19 0.16 0.36 -0.75 4.13 3.70 1wgrA6 VAL 73 HB -0.19 -0.08 0.07 -0.04 2.12 1.88 1wgrA6 VAL 73 HG13 -0.34 0.03 -0.12 -0.04 0.97 0.50 1wgrA6 VAL 73 HG23 -0.27 0.02 -0.10 -0.04 0.95 0.56 1wgrA6 GLU 74 H -0.13 0.05 -0.08 -0.55 8.60 7.90 1wgrA6 GLU 74 HA -0.11 0.08 0.29 -0.75 4.29 3.80 1wgrA6 GLU 74 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.06 1wgrA6 GLU 74 HB3 -0.05 0.05 0.06 -0.04 1.99 2.00 1wgrA6 GLU 74 HG2 -0.08 0.01 0.04 -0.04 2.34 2.28 1wgrA6 GLU 74 HG3 -0.07 -0.05 0.07 -0.04 2.34 2.25 1wgrA6 VAL 75 H -0.14 0.31 -0.96 -0.55 8.24 6.90 1wgrA6 VAL 75 HA -0.12 0.10 0.66 -0.75 4.13 4.02 1wgrA6 VAL 75 HB 0.02 0.08 -0.00 -0.04 2.12 2.17 1wgrA6 VAL 75 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.93 1wgrA6 VAL 75 HG23 -0.01 -0.08 -0.29 -0.04 0.95 0.53 1wgrA6 GLN 76 H -0.41 0.68 0.21 -0.55 8.47 8.40 1wgrA6 GLN 76 HA -3.15 0.03 0.48 -0.75 4.36 0.97 1wgrA6 GLN 76 HB2 -1.15 -0.01 0.07 -0.04 2.15 1.02 1wgrA6 GLN 76 HB3 -0.45 0.07 0.10 -0.04 2.02 1.70 1wgrA6 GLN 76 HG2 -0.27 0.13 0.02 -0.04 2.40 2.23 1wgrA6 GLN 76 HG3 -0.20 0.02 -0.24 -0.04 2.39 1.93 1wgrA6 GLN 76 HE21 0.06 0.08 -0.09 -0.04 6.97 6.97 1wgrA6 GLN 76 HE22 0.10 -0.05 -0.15 -0.04 7.69 7.54 1wgrA6 ALA 77 H -0.33 0.25 -0.57 -0.55 8.40 7.20 1wgrA6 ALA 77 HA -0.10 0.12 0.58 -0.75 4.34 4.18 1wgrA6 ALA 77 HB3 -0.10 -0.04 -0.08 -0.04 1.41 1.15 1wgrA6 ALA 78 H -0.18 0.16 -0.27 -0.55 8.40 7.57 1wgrA6 ALA 78 HA 0.02 0.03 0.39 -0.75 4.34 4.02 1wgrA6 ALA 78 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1wgrA6 TRP 79 H -0.04 0.09 -0.46 -0.55 7.97 7.01 1wgrA6 TRP 79 HA 0.03 -0.04 0.28 -0.75 4.62 4.14 1wgrA6 TRP 79 HB2 0.00 0.21 -0.03 -0.04 3.23 3.37 1wgrA6 TRP 79 HB3 0.01 -0.08 0.02 -0.04 3.23 3.15 1wgrA6 TRP 79 HD1 0.10 -0.04 -0.05 -0.04 7.22 7.19 1wgrA6 TRP 79 HE1 -0.03 -0.09 -0.11 -0.04 10.20 9.93 1wgrA6 TRP 79 HE3 -0.04 0.08 -0.02 -0.04 7.59 7.57 1wgrA6 TRP 79 HZ2 -0.93 -0.11 -0.11 -0.04 7.44 6.26 1wgrA6 TRP 79 HZ3 -0.14 0.11 -0.21 -0.04 7.13 6.85 1wgrA6 TRP 79 HH2 -1.59 -0.14 -0.46 -0.04 7.19 4.95 1wgrA6 PRO 80 HA 0.07 0.19 0.54 -0.51 4.44 4.72 1wgrA6 PRO 80 HB2 0.01 0.05 0.07 -0.04 2.28 2.37 1wgrA6 PRO 80 HB3 0.04 0.05 0.14 -0.04 2.02 2.20 1wgrA6 PRO 80 HG2 0.03 -0.05 0.01 -0.04 2.03 1.98 1wgrA6 PRO 80 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1wgrA6 PRO 80 HD2 0.06 -0.01 0.15 -0.04 3.68 3.84 1wgrA6 PRO 80 HD3 0.13 0.14 0.16 -0.04 3.65 4.03 1wgrA6 VAL 81 H 0.02 0.14 0.18 -0.55 8.24 8.03 1wgrA6 VAL 81 HA 0.02 0.14 0.67 -0.75 4.13 4.21 1wgrA6 VAL 81 HB 0.02 0.06 0.11 -0.04 2.12 2.27 1wgrA6 VAL 81 HG13 0.01 -0.00 0.05 -0.04 0.97 0.99 1wgrA6 VAL 81 HG23 0.01 -0.00 0.02 -0.04 0.95 0.93 1wgrA6 GLY 82 H -0.02 0.19 0.12 -0.55 8.43 8.17 1wgrA6 GLY 82 HA2 -0.04 0.04 0.36 -0.51 4.01 3.86 1wgrA6 GLY 82 HA3 -0.05 0.17 0.61 -0.51 4.01 4.22 1wgrA6 GLY 83 H -0.19 0.25 -0.87 -0.55 8.43 7.08 1wgrA6 GLY 83 HA2 -1.08 0.03 0.17 -0.51 4.01 2.61 1wgrA6 GLY 83 HA3 -0.84 -0.00 0.12 -0.51 4.01 2.78 1wgrA6 ASP 84 H -0.14 0.00 -0.50 -0.55 8.40 7.22 1wgrA6 ASP 84 HA -0.02 -0.02 0.25 -0.75 4.63 4.08 1wgrA6 ASP 84 HB2 -0.12 0.29 -0.04 -0.04 2.71 2.80 1wgrA6 ASP 84 HB3 -0.05 -0.07 0.25 -0.04 2.70 2.79 1wgrA6 SER 85 H -0.19 -0.04 -0.18 -0.55 8.46 7.51 1wgrA6 SER 85 HA -0.43 0.15 0.47 -0.75 4.49 3.92 1wgrA6 SER 85 HB2 -1.00 -0.03 0.07 -0.04 3.95 2.94 1wgrA6 SER 85 HB3 -2.82 0.04 0.07 -0.04 3.93 1.18 1wgrA6 ARG 86 H -0.70 0.42 0.40 -0.55 8.46 8.02 1wgrA6 ARG 86 HA 0.15 0.17 0.85 -0.75 4.34 4.76 1wgrA6 ARG 86 HB2 0.27 0.00 0.28 -0.04 1.90 2.42 1wgrA6 ARG 86 HB3 0.07 0.12 0.03 -0.04 1.80 1.98 1wgrA6 ARG 86 HG2 -0.31 0.10 -0.01 -0.04 1.67 1.41 1wgrA6 ARG 86 HG3 -0.28 -0.07 0.08 -0.04 1.67 1.36 1wgrA6 ARG 86 HD2 -0.16 -0.09 -0.18 -0.04 3.22 2.74 1wgrA6 ARG 86 HD3 0.02 0.10 -0.05 -0.04 3.22 3.25 1wgrA6 PHE 87 H 0.45 0.42 0.33 -0.55 8.34 8.99 1wgrA6 PHE 87 HA 0.22 0.22 1.04 -0.75 4.62 5.35 1wgrA6 PHE 87 HB2 0.23 0.07 0.04 -0.04 3.15 3.46 1wgrA6 PHE 87 HB3 0.19 -0.04 -0.08 -0.04 3.06 3.09 1wgrA6 PHE 87 HD2 0.24 -0.02 -0.14 -0.04 7.28 7.32 1wgrA6 PHE 87 HE2 -0.04 0.00 -0.12 -0.04 7.38 7.18 1wgrA6 PHE 87 HZ -0.29 0.16 0.03 -0.04 7.32 7.18 1wgrA6 VAL 88 H 0.30 0.74 0.41 -0.55 8.24 9.14 1wgrA6 VAL 88 HA 0.29 0.37 1.12 -0.75 4.13 5.15 1wgrA6 VAL 88 HB 0.13 0.03 0.06 -0.04 2.12 2.30 1wgrA6 VAL 88 HG13 0.16 -0.00 -0.24 -0.04 0.97 0.85 1wgrA6 VAL 88 HG23 0.08 0.01 -0.22 -0.04 0.95 0.78 1wgrA6 PHE 89 H 0.37 0.60 0.23 -0.55 8.34 8.99 1wgrA6 PHE 89 HA 0.21 0.21 0.87 -0.75 4.62 5.16 1wgrA6 PHE 89 HB2 0.12 -0.02 -0.02 -0.04 3.15 3.18 1wgrA6 PHE 89 HB3 0.16 -0.04 0.13 -0.04 3.06 3.26 1wgrA6 PHE 89 HD2 0.00 0.10 0.01 -0.04 7.28 7.35 1wgrA6 PHE 89 HE2 -0.35 -0.01 -0.11 -0.04 7.38 6.88 1wgrA6 PHE 89 HZ -0.29 0.02 -0.06 -0.04 7.32 6.94 1wgrA6 ARG 90 H 0.06 0.44 0.20 -0.55 8.46 8.61 1wgrA6 ARG 90 HA -0.01 0.09 0.68 -0.75 4.34 4.35 1wgrA6 ARG 90 HB2 -0.08 -0.00 -0.22 -0.04 1.90 1.55 1wgrA6 ARG 90 HB3 0.06 0.06 -0.19 -0.04 1.80 1.69 1wgrA6 ARG 90 HG2 0.04 0.04 -0.19 -0.04 1.67 1.52 1wgrA6 ARG 90 HG3 -0.02 -0.01 -0.33 -0.04 1.67 1.26 1wgrA6 ARG 90 HD2 0.11 -0.00 -0.28 -0.04 3.22 3.01 1wgrA6 ARG 90 HD3 0.13 0.01 -0.20 -0.04 3.22 3.13 1wgrA6 LYS 91 H -1.16 0.11 0.13 -0.55 8.42 6.95 1wgrA6 LYS 91 HA -0.83 0.12 0.81 -0.75 4.32 3.67 1wgrA6 LYS 91 HB2 -1.03 0.10 0.09 -0.04 1.87 0.99 1wgrA6 LYS 91 HB3 -3.64 0.03 0.10 -0.04 1.79 -1.76 1wgrA6 LYS 91 HG2 -1.46 -0.05 0.12 -0.04 1.46 0.03 1wgrA6 LYS 91 HG3 -0.64 -0.01 0.05 -0.04 1.46 0.83 1wgrA6 LYS 91 HD2 -0.30 0.00 -0.01 -0.04 1.69 1.34 1wgrA6 LYS 91 HD3 -0.52 0.06 0.00 -0.04 1.68 1.18 1wgrA6 LYS 91 HE2 0.39 0.01 0.00 -0.04 2.99 3.35 1wgrA6 LYS 91 HE3 0.03 -0.03 0.03 -0.04 2.99 2.97 1wgrA6 ASN 92 H -0.38 0.03 0.03 -0.55 8.53 7.65 1wgrA6 ASN 92 HA -0.08 0.26 0.96 -0.75 4.76 5.14 1wgrA6 ASN 92 HB2 -0.18 -0.07 0.09 -0.04 2.88 2.68 1wgrA6 ASN 92 HB3 -0.08 0.01 0.11 -0.04 2.79 2.79 1wgrA6 ASN 92 HD21 -0.06 -0.02 -0.02 -0.04 7.03 6.88 1wgrA6 ASN 92 HD22 -0.05 0.01 -0.03 -0.04 7.74 7.62 1wgrA6 PHE 93 H 0.32 0.28 -0.05 -0.55 8.34 8.34 1wgrA6 PHE 93 HA -0.06 0.17 0.84 -0.75 4.62 4.81 1wgrA6 PHE 93 HB2 -0.03 -0.02 -0.06 -0.04 3.15 3.00 1wgrA6 PHE 93 HB3 -0.07 -0.05 -0.32 -0.04 3.06 2.58 1wgrA6 PHE 93 HD2 -0.03 -0.09 -0.13 -0.04 7.28 6.98 1wgrA6 PHE 93 HE2 -0.01 -0.16 -0.02 -0.04 7.38 7.15 1wgrA6 PHE 93 HZ 0.01 -0.09 0.04 -0.04 7.32 7.23 1wgrA6 ALA 94 H -0.23 0.10 0.06 -0.55 8.40 7.78 1wgrA6 ALA 94 HA -0.31 0.02 0.33 -0.75 4.34 3.63 1wgrA6 ALA 94 HB3 -0.23 0.02 0.04 -0.04 1.41 1.19 1wgrA6 SER 95 H -0.29 0.14 0.07 -0.55 8.46 7.84 1wgrA6 SER 95 HA -0.39 0.17 0.87 -0.75 4.49 4.38 1wgrA6 SER 95 HB2 -0.15 -0.01 0.10 -0.04 3.95 3.85 1wgrA6 SER 95 HB3 -0.06 -0.03 0.08 -0.04 3.93 3.87 1wgrA6 GLY 96 H -0.12 0.36 0.09 -0.55 8.43 8.21 1wgrA6 GLY 96 HA2 -0.04 0.10 0.49 -0.51 4.01 4.05 1wgrA6 GLY 96 HA3 -0.07 0.01 0.29 -0.51 4.01 3.74 1wgrA6 PRO 97 HA 0.00 0.12 0.61 -0.51 4.44 4.66 1wgrA6 PRO 97 HB2 0.00 0.13 0.04 -0.04 2.28 2.40 1wgrA6 PRO 97 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1wgrA6 PRO 97 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 1wgrA6 PRO 97 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1wgrA6 PRO 97 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 1wgrA6 PRO 97 HD3 -0.02 0.14 0.20 -0.04 3.65 3.94 1wgrA6 SER 98 H -0.02 0.02 0.03 -0.55 8.46 7.95 1wgrA6 SER 98 HA -0.02 -0.02 0.31 -0.75 4.49 4.01 1wgrA6 SER 98 HB2 -0.02 -0.01 -0.53 -0.04 3.95 3.35 1wgrA6 SER 98 HB3 -0.01 0.13 -0.02 -0.04 3.93 3.99 1wgrA6 SER 99 H -0.01 0.15 0.04 -0.55 8.46 8.09 1wgrA6 SER 99 HA -0.00 0.24 0.98 -0.75 4.49 4.95 1wgrA6 SER 99 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.84 1wgrA6 SER 99 HB3 -0.01 0.00 0.20 -0.04 3.93 4.08 1wgrA6 GLY 100 H -0.00 0.35 -0.09 -0.55 8.43 8.14 1wgrA6 GLY 100 HA2 -0.01 0.11 0.24 -0.51 4.01 3.84 1wgrA6 GLY 100 HA3 -0.01 0.10 0.18 -0.51 4.01 3.77