============================================================================= 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 -9.080 -8.388 2.756 -99.200 -91.000 TYR 15 0.840 -2.086 1.705 -7.518 -99.200 -91.000 HIS 34 0.900 0.856 -4.979 11.082 -99.200 -91.000 HIS 44 0.900 19.010 -5.790 9.588 -99.200 -91.000 TRP 51 1.040 9.324 6.350 4.278 -99.200 -91.000 TRP6 51 1.020 8.689 6.598 2.031 -99.200 -91.000 HIS 57 0.900 -10.090 9.307 -2.071 -99.200 -91.000 HIS 59 0.900 -12.192 8.990 -6.705 -99.200 -91.000 HIS 69 0.900 -5.449 4.917 14.728 -99.200 -91.000 TRP 79 1.040 -10.448 4.492 0.643 -99.200 -91.000 TRP6 79 1.020 -8.594 3.417 -0.317 -99.200 -91.000 PHE 87 1.000 -4.869 2.310 1.755 -99.200 -91.000 PHE 89 1.000 5.641 3.756 2.150 -99.200 -91.000 PHE 93 1.000 1.368 11.354 5.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wgrA4 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.59 1wgrA4 GLY 1 HA3 -0.00 -0.11 0.15 -0.51 4.01 3.54 1wgrA4 SER 2 H -0.00 -0.04 0.10 -0.55 8.46 7.97 1wgrA4 SER 2 HA -0.00 0.23 0.76 -0.75 4.49 4.73 1wgrA4 SER 2 HB2 -0.00 -0.14 0.13 -0.04 3.95 3.90 1wgrA4 SER 2 HB3 -0.01 0.06 0.05 -0.04 3.93 4.00 1wgrA4 SER 3 H -0.00 -0.08 0.07 -0.55 8.46 7.90 1wgrA4 SER 3 HA -0.00 -0.04 0.33 -0.75 4.49 4.02 1wgrA4 SER 3 HB2 -0.00 0.10 -0.58 -0.04 3.95 3.42 1wgrA4 SER 3 HB3 0.00 0.07 -0.10 -0.04 3.93 3.86 1wgrA4 GLY 4 H -0.00 0.11 0.05 -0.55 8.43 8.04 1wgrA4 GLY 4 HA2 -0.00 0.10 0.52 -0.51 4.01 4.12 1wgrA4 GLY 4 HA3 -0.00 -0.02 0.37 -0.51 4.01 3.85 1wgrA4 SER 5 H -0.00 0.59 -0.16 -0.55 8.46 8.34 1wgrA4 SER 5 HA 0.01 -0.04 0.47 -0.75 4.49 4.17 1wgrA4 SER 5 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 1wgrA4 SER 5 HB3 0.00 0.07 -0.25 -0.04 3.93 3.72 1wgrA4 SER 6 H 0.01 0.06 0.06 -0.55 8.46 8.05 1wgrA4 SER 6 HA -0.01 -0.08 0.38 -0.75 4.49 4.02 1wgrA4 SER 6 HB2 0.06 0.06 -0.17 -0.04 3.95 3.85 1wgrA4 SER 6 HB3 0.07 0.08 0.08 -0.04 3.93 4.12 1wgrA4 GLY 7 H -0.04 -0.06 0.02 -0.55 8.43 7.81 1wgrA4 GLY 7 HA2 -0.03 0.22 0.53 -0.51 4.01 4.22 1wgrA4 GLY 7 HA3 -0.03 -0.11 0.35 -0.51 4.01 3.70 1wgrA4 ARG 8 H -0.06 -0.03 0.11 -0.55 8.46 7.92 1wgrA4 ARG 8 HA -0.06 0.03 0.33 -0.75 4.34 3.89 1wgrA4 ARG 8 HB2 -0.07 0.05 0.13 -0.04 1.90 1.97 1wgrA4 ARG 8 HB3 -0.06 -0.08 0.15 -0.04 1.80 1.77 1wgrA4 ARG 8 HG2 -0.17 -0.06 -0.18 -0.04 1.67 1.21 1wgrA4 ARG 8 HG3 -0.12 0.15 -0.10 -0.04 1.67 1.56 1wgrA4 ARG 8 HD2 -0.05 0.02 0.01 -0.04 3.22 3.16 1wgrA4 ARG 8 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.13 1wgrA4 PRO 9 HA -0.09 0.13 0.58 -0.51 4.44 4.55 1wgrA4 PRO 9 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.21 1wgrA4 PRO 9 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 1wgrA4 PRO 9 HG2 -0.04 -0.00 -0.01 -0.04 2.03 1.94 1wgrA4 PRO 9 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 1wgrA4 PRO 9 HD2 -0.06 0.05 0.18 -0.04 3.68 3.81 1wgrA4 PRO 9 HD3 -0.05 0.11 0.19 -0.04 3.65 3.86 1wgrA4 HIS 10 H 0.07 0.69 0.43 -0.55 8.41 9.04 1wgrA4 HIS 10 HA -0.01 0.15 0.82 -0.75 4.63 4.83 1wgrA4 HIS 10 HB2 -0.04 -0.05 -0.00 -0.04 3.26 3.13 1wgrA4 HIS 10 HB3 -0.03 -0.02 -0.09 -0.04 3.20 3.02 1wgrA4 HIS 10 HD2 -0.03 -0.20 0.08 -0.04 6.97 6.77 1wgrA4 HIS 10 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.64 1wgrA4 VAL 11 H 0.03 0.23 0.08 -0.55 8.24 8.03 1wgrA4 VAL 11 HA 0.01 0.25 0.78 -0.75 4.13 4.41 1wgrA4 VAL 11 HB 0.01 0.00 0.16 -0.04 2.12 2.25 1wgrA4 VAL 11 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 1wgrA4 VAL 11 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 1wgrA4 VAL 12 H 0.01 0.44 0.23 -0.55 8.24 8.36 1wgrA4 VAL 12 HA 0.08 0.08 0.52 -0.75 4.13 4.06 1wgrA4 VAL 12 HB -0.05 -0.02 0.11 -0.04 2.12 2.13 1wgrA4 VAL 12 HG13 0.01 0.01 -0.16 -0.04 0.97 0.78 1wgrA4 VAL 12 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.79 1wgrA4 LYS 13 H 0.10 0.18 0.18 -0.55 8.42 8.33 1wgrA4 LYS 13 HA -0.12 0.27 1.04 -0.75 4.32 4.76 1wgrA4 LYS 13 HB2 0.01 -0.02 0.21 -0.04 1.87 2.03 1wgrA4 LYS 13 HB3 -0.36 0.01 0.02 -0.04 1.79 1.42 1wgrA4 LYS 13 HG2 -0.07 -0.01 -0.13 -0.04 1.46 1.21 1wgrA4 LYS 13 HG3 -0.01 0.07 -0.25 -0.04 1.46 1.23 1wgrA4 LYS 13 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 1wgrA4 LYS 13 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1wgrA4 LYS 13 HE2 0.08 0.10 0.08 -0.04 2.99 3.21 1wgrA4 LYS 13 HE3 0.13 -0.01 0.05 -0.04 2.99 3.12 1wgrA4 VAL 14 H -0.12 0.47 0.25 -0.55 8.24 8.28 1wgrA4 VAL 14 HA 0.12 0.20 0.91 -0.75 4.13 4.60 1wgrA4 VAL 14 HB -0.09 0.00 0.06 -0.04 2.12 2.05 1wgrA4 VAL 14 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 1wgrA4 VAL 14 HG23 -0.00 -0.05 -0.16 -0.04 0.95 0.69 1wgrA4 TYR 15 H 0.30 0.40 0.32 -0.55 8.29 8.77 1wgrA4 TYR 15 HA 0.07 0.16 0.88 -0.75 4.56 4.92 1wgrA4 TYR 15 HB2 0.07 -0.07 0.03 -0.04 3.06 3.05 1wgrA4 TYR 15 HB3 0.05 0.09 -0.07 -0.04 2.98 3.01 1wgrA4 TYR 15 HD2 0.07 -0.01 0.03 -0.04 7.15 7.20 1wgrA4 TYR 15 HE2 0.06 -0.01 0.04 -0.04 6.85 6.90 1wgrA4 SER 16 H 0.16 0.53 0.10 -0.55 8.46 8.70 1wgrA4 SER 16 HA 0.21 0.16 0.90 -0.75 4.49 5.00 1wgrA4 SER 16 HB2 0.14 -0.12 0.08 -0.04 3.95 4.00 1wgrA4 SER 16 HB3 0.14 0.08 0.05 -0.04 3.93 4.16 1wgrA4 GLU 17 H 0.15 0.24 0.16 -0.55 8.60 8.61 1wgrA4 GLU 17 HA 0.08 0.09 0.26 -0.75 4.29 3.96 1wgrA4 GLU 17 HB2 0.10 -0.05 0.15 -0.04 2.09 2.24 1wgrA4 GLU 17 HB3 0.06 0.05 -0.05 -0.04 1.99 2.01 1wgrA4 GLU 17 HG2 0.06 0.02 0.00 -0.04 2.34 2.38 1wgrA4 GLU 17 HG3 0.07 0.04 0.04 -0.04 2.34 2.45 1wgrA4 ASP 18 H 0.09 0.01 -0.24 -0.55 8.40 7.72 1wgrA4 ASP 18 HA 0.05 0.06 0.33 -0.75 4.63 4.32 1wgrA4 ASP 18 HB2 0.08 -0.04 0.09 -0.04 2.71 2.79 1wgrA4 ASP 18 HB3 0.06 -0.10 -0.04 -0.04 2.70 2.58 1wgrA4 GLY 19 H 0.09 0.10 -0.30 -0.55 8.43 7.77 1wgrA4 GLY 19 HA2 0.09 0.08 0.25 -0.51 4.01 3.92 1wgrA4 GLY 19 HA3 0.06 0.14 0.73 -0.51 4.01 4.43 1wgrA4 ALA 20 H 0.07 0.01 -0.04 -0.55 8.40 7.90 1wgrA4 ALA 20 HA 0.05 0.03 0.39 -0.75 4.34 4.06 1wgrA4 ALA 20 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1wgrA4 CYS 21 H 0.04 0.08 0.27 -0.55 8.50 8.34 1wgrA4 CYS 21 HA -0.04 0.13 0.82 -0.75 4.58 4.74 1wgrA4 CYS 21 HB2 -0.16 0.01 0.01 -0.04 2.97 2.79 1wgrA4 CYS 21 HB3 0.13 0.07 0.11 -0.04 2.97 3.23 1wgrA4 ARG 22 H -0.19 0.57 0.27 -0.55 8.46 8.56 1wgrA4 ARG 22 HA -0.07 0.13 0.89 -0.75 4.34 4.53 1wgrA4 ARG 22 HB2 -0.08 0.09 0.04 -0.04 1.90 1.90 1wgrA4 ARG 22 HB3 -0.10 0.01 -0.04 -0.04 1.80 1.63 1wgrA4 ARG 22 HG2 -0.06 0.00 -0.01 -0.04 1.67 1.56 1wgrA4 ARG 22 HG3 -0.04 0.19 -0.12 -0.04 1.67 1.66 1wgrA4 ARG 22 HD2 -0.01 0.01 -0.33 -0.04 3.22 2.85 1wgrA4 ARG 22 HD3 -0.05 -0.01 -0.12 -0.04 3.22 3.00 1wgrA4 SER 23 H -0.07 0.22 0.20 -0.55 8.46 8.26 1wgrA4 SER 23 HA -0.08 0.38 1.20 -0.75 4.49 5.24 1wgrA4 SER 23 HB2 -0.04 -0.00 -0.11 -0.04 3.95 3.76 1wgrA4 SER 23 HB3 -0.06 0.01 -0.14 -0.04 3.93 3.70 1wgrA4 VAL 24 H -0.05 0.54 0.28 -0.55 8.24 8.46 1wgrA4 VAL 24 HA -0.05 0.17 0.88 -0.75 4.13 4.37 1wgrA4 VAL 24 HB -0.07 0.03 -0.05 -0.04 2.12 1.99 1wgrA4 VAL 24 HG13 -0.11 0.01 -0.24 -0.04 0.97 0.60 1wgrA4 VAL 24 HG23 -0.08 0.02 -0.01 -0.04 0.95 0.84 1wgrA4 GLU 25 H -0.03 0.19 0.11 -0.55 8.60 8.32 1wgrA4 GLU 25 HA -0.01 0.14 0.71 -0.75 4.29 4.38 1wgrA4 GLU 25 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 1wgrA4 GLU 25 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 1wgrA4 GLU 25 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.26 1wgrA4 GLU 25 HG3 -0.02 -0.01 -0.07 -0.04 2.34 2.20 1wgrA4 VAL 26 H 0.01 0.63 0.36 -0.55 8.24 8.70 1wgrA4 VAL 26 HA -0.00 0.17 0.88 -0.75 4.13 4.43 1wgrA4 VAL 26 HB -0.04 -0.09 0.12 -0.04 2.12 2.06 1wgrA4 VAL 26 HG13 -0.03 -0.02 -0.34 -0.04 0.97 0.54 1wgrA4 VAL 26 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 1wgrA4 ALA 27 H -0.01 0.17 0.23 -0.55 8.40 8.24 1wgrA4 ALA 27 HA 0.16 0.13 0.97 -0.75 4.34 4.85 1wgrA4 ALA 27 HB3 0.02 0.06 -0.02 -0.04 1.41 1.43 1wgrA4 ALA 28 H 0.17 0.27 0.14 -0.55 8.40 8.44 1wgrA4 ALA 28 HA -0.13 -0.10 0.38 -0.75 4.34 3.75 1wgrA4 ALA 28 HB3 0.01 0.05 0.15 -0.04 1.41 1.57 1wgrA4 GLY 29 H -0.12 0.05 0.30 -0.55 8.43 8.11 1wgrA4 GLY 29 HA2 -0.09 -0.00 0.41 -0.51 4.01 3.81 1wgrA4 GLY 29 HA3 -0.10 0.13 0.55 -0.51 4.01 4.08 1wgrA4 ALA 30 H -0.17 0.41 0.25 -0.55 8.40 8.34 1wgrA4 ALA 30 HA -0.83 0.03 0.46 -0.75 4.34 3.24 1wgrA4 ALA 30 HB3 -0.14 0.03 0.15 -0.04 1.41 1.41 1wgrA4 THR 31 H -0.26 0.02 0.29 -0.55 8.28 7.78 1wgrA4 THR 31 HA -0.12 0.07 1.04 -0.75 4.39 4.63 1wgrA4 THR 31 HB -0.02 0.41 0.05 -0.04 4.32 4.73 1wgrA4 THR 31 HG23 -0.07 0.05 -0.03 -0.04 1.22 1.14 1wgrA4 ALA 32 H -0.07 1.08 0.37 -0.55 8.40 9.23 1wgrA4 ALA 32 HA -0.16 -0.03 0.38 -0.75 4.34 3.78 1wgrA4 ALA 32 HB3 -0.03 0.06 0.09 -0.04 1.41 1.49 1wgrA4 ARG 33 H 0.05 0.23 -0.28 -0.55 8.46 7.91 1wgrA4 ARG 33 HA 0.09 0.16 0.48 -0.75 4.34 4.32 1wgrA4 ARG 33 HB2 0.09 -0.04 0.08 -0.04 1.90 1.98 1wgrA4 ARG 33 HB3 0.11 -0.01 0.04 -0.04 1.80 1.91 1wgrA4 ARG 33 HG2 0.04 0.02 -0.06 -0.04 1.67 1.63 1wgrA4 ARG 33 HG3 -0.01 0.02 -0.45 -0.04 1.67 1.19 1wgrA4 ARG 33 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.10 1wgrA4 ARG 33 HD3 0.09 0.04 0.05 -0.04 3.22 3.35 1wgrA4 HIS 34 H 0.22 0.03 -0.10 -0.55 8.41 8.01 1wgrA4 HIS 34 HA -0.03 0.09 0.36 -0.75 4.63 4.30 1wgrA4 HIS 34 HB2 -0.06 0.02 0.29 -0.04 3.26 3.47 1wgrA4 HIS 34 HB3 -0.06 0.09 0.03 -0.04 3.20 3.22 1wgrA4 HIS 34 HD2 -0.03 0.07 0.05 -0.04 6.97 7.02 1wgrA4 HIS 34 HE1 -0.00 0.05 0.01 -0.04 7.75 7.76 1wgrA4 VAL 35 H -0.00 0.35 -0.25 -0.55 8.24 7.78 1wgrA4 VAL 35 HA -0.09 0.05 0.34 -0.75 4.13 3.67 1wgrA4 VAL 35 HB -0.14 0.08 0.03 -0.04 2.12 2.05 1wgrA4 VAL 35 HG13 -0.20 -0.00 -0.18 -0.04 0.97 0.55 1wgrA4 VAL 35 HG23 -0.15 -0.01 -0.07 -0.04 0.95 0.68 1wgrA4 CYS 36 H -0.01 0.36 -0.23 -0.55 8.50 8.08 1wgrA4 CYS 36 HA -0.16 -0.02 0.28 -0.75 4.58 3.93 1wgrA4 CYS 36 HB2 0.30 -0.03 0.03 -0.04 2.97 3.23 1wgrA4 CYS 36 HB3 0.14 0.05 0.18 -0.04 2.97 3.30 1wgrA4 GLU 37 H -0.02 0.77 -0.16 -0.55 8.60 8.65 1wgrA4 GLU 37 HA -0.03 -0.03 0.40 -0.75 4.29 3.87 1wgrA4 GLU 37 HB2 -0.09 0.06 0.17 -0.04 2.09 2.18 1wgrA4 GLU 37 HB3 -0.08 0.00 -0.02 -0.04 1.99 1.85 1wgrA4 GLU 37 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 1wgrA4 GLU 37 HG3 -0.07 -0.08 -0.03 -0.04 2.34 2.12 1wgrA4 MET 38 H -0.09 0.65 0.02 -0.55 8.47 8.50 1wgrA4 MET 38 HA -0.08 0.07 0.39 -0.75 4.52 4.14 1wgrA4 MET 38 HB2 -0.11 -0.01 0.20 -0.04 2.15 2.19 1wgrA4 MET 38 HB3 -0.09 -0.06 -0.02 -0.04 2.03 1.81 1wgrA4 MET 38 HG2 -0.04 -0.04 0.02 -0.04 2.63 2.53 1wgrA4 MET 38 HG3 -0.06 0.00 0.09 -0.04 2.56 2.55 1wgrA4 MET 38 HE3 -0.04 0.03 -0.14 -0.04 2.10 1.90 1wgrA4 LEU 39 H -0.25 0.83 -0.02 -0.55 8.37 8.39 1wgrA4 LEU 39 HA -0.24 -0.04 0.28 -0.75 4.35 3.60 1wgrA4 LEU 39 HB2 -0.86 0.03 0.07 -0.04 1.64 0.83 1wgrA4 LEU 39 HB3 -0.61 -0.07 -0.06 -0.04 1.64 0.86 1wgrA4 LEU 39 HG -0.32 0.10 -0.04 -0.04 1.64 1.34 1wgrA4 LEU 39 HD13 -0.62 -0.04 -0.19 -0.04 0.93 0.03 1wgrA4 LEU 39 HD23 -0.22 -0.01 -0.12 -0.04 0.89 0.50 1wgrA4 VAL 40 H -0.28 0.71 -0.03 -0.55 8.24 8.09 1wgrA4 VAL 40 HA -0.27 -0.12 0.34 -0.75 4.13 3.31 1wgrA4 VAL 40 HB -0.09 0.15 0.24 -0.04 2.12 2.39 1wgrA4 VAL 40 HG13 -0.07 -0.05 -0.08 -0.04 0.97 0.72 1wgrA4 VAL 40 HG23 -0.07 -0.06 -0.02 -0.04 0.95 0.76 1wgrA4 GLN 41 H -0.10 0.86 -0.03 -0.55 8.47 8.65 1wgrA4 GLN 41 HA -0.08 0.14 0.48 -0.75 4.36 4.15 1wgrA4 GLN 41 HB2 -0.03 -0.09 -0.12 -0.04 2.15 1.88 1wgrA4 GLN 41 HB3 -0.02 -0.32 0.10 -0.04 2.02 1.74 1wgrA4 GLN 41 HG2 -0.06 0.12 0.31 -0.04 2.40 2.73 1wgrA4 GLN 41 HG3 -0.05 0.12 -0.10 -0.04 2.39 2.32 1wgrA4 GLN 41 HE21 -0.04 0.09 0.07 -0.04 6.97 7.04 1wgrA4 GLN 41 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.61 1wgrA4 ARG 42 H -0.04 0.08 0.04 -0.55 8.46 7.99 1wgrA4 ARG 42 HA -0.04 0.20 0.72 -0.75 4.34 4.47 1wgrA4 ARG 42 HB2 -0.05 0.18 -0.09 -0.04 1.90 1.89 1wgrA4 ARG 42 HB3 -0.04 -0.04 0.13 -0.04 1.80 1.81 1wgrA4 ARG 42 HG2 -0.03 -0.04 0.10 -0.04 1.67 1.66 1wgrA4 ARG 42 HG3 -0.03 -0.00 0.06 -0.04 1.67 1.67 1wgrA4 ARG 42 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.15 1wgrA4 ARG 42 HD3 -0.05 0.08 0.04 -0.04 3.22 3.25 1wgrA4 ALA 43 H 0.00 0.03 -0.16 -0.55 8.40 7.73 1wgrA4 ALA 43 HA 0.01 0.16 0.55 -0.75 4.34 4.31 1wgrA4 ALA 43 HB3 -0.04 -0.00 -0.04 -0.04 1.41 1.29 1wgrA4 HIS 44 H 0.09 -0.01 0.11 -0.55 8.41 8.04 1wgrA4 HIS 44 HA -0.02 0.24 0.90 -0.75 4.63 5.00 1wgrA4 HIS 44 HB2 -0.02 -0.10 0.14 -0.04 3.26 3.24 1wgrA4 HIS 44 HB3 -0.01 0.16 0.02 -0.04 3.20 3.33 1wgrA4 HIS 44 HD2 -0.01 0.10 -0.14 -0.04 6.97 6.87 1wgrA4 HIS 44 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 1wgrA4 ALA 45 H 0.08 -0.05 0.05 -0.55 8.40 7.94 1wgrA4 ALA 45 HA 0.01 0.05 0.22 -0.75 4.34 3.87 1wgrA4 ALA 45 HB3 -0.01 0.02 -0.18 -0.04 1.41 1.20 1wgrA4 LEU 46 H 0.01 0.10 0.12 -0.55 8.37 8.05 1wgrA4 LEU 46 HA 0.01 -0.01 0.36 -0.75 4.35 3.96 1wgrA4 LEU 46 HB2 -0.03 0.24 -0.35 -0.04 1.64 1.47 1wgrA4 LEU 46 HB3 -0.02 -0.03 0.23 -0.04 1.64 1.79 1wgrA4 LEU 46 HG -0.00 -0.03 0.05 -0.04 1.64 1.61 1wgrA4 LEU 46 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.83 1wgrA4 LEU 46 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1wgrA4 SER 47 H 0.04 0.30 0.08 -0.55 8.46 8.34 1wgrA4 SER 47 HA 0.04 0.04 0.33 -0.75 4.49 4.15 1wgrA4 SER 47 HB2 0.03 0.32 -0.18 -0.04 3.95 4.07 1wgrA4 SER 47 HB3 0.04 -0.06 -0.28 -0.04 3.93 3.59 1wgrA4 ASP 48 H 0.06 0.06 0.08 -0.55 8.40 8.05 1wgrA4 ASP 48 HA 0.09 -0.02 0.34 -0.75 4.63 4.29 1wgrA4 ASP 48 HB2 0.09 0.14 -0.38 -0.04 2.71 2.52 1wgrA4 ASP 48 HB3 0.20 -0.03 0.13 -0.04 2.70 2.96 1wgrA4 GLU 49 H 0.21 0.04 0.13 -0.55 8.60 8.43 1wgrA4 GLU 49 HA 0.11 0.01 0.35 -0.75 4.29 4.00 1wgrA4 GLU 49 HB2 0.08 0.03 0.17 -0.04 2.09 2.33 1wgrA4 GLU 49 HB3 0.26 0.04 0.04 -0.04 1.99 2.29 1wgrA4 GLU 49 HG2 -0.33 -0.11 0.10 -0.04 2.34 1.96 1wgrA4 GLU 49 HG3 -0.01 -0.20 0.17 -0.04 2.34 2.26 1wgrA4 THR 50 H 0.10 0.03 0.21 -0.55 8.28 8.07 1wgrA4 THR 50 HA 0.18 0.16 0.52 -0.75 4.39 4.49 1wgrA4 THR 50 HB 0.09 -0.09 0.18 -0.04 4.32 4.46 1wgrA4 THR 50 HG23 0.12 0.01 0.01 -0.04 1.22 1.33 1wgrA4 TRP 51 H 0.11 -0.15 -0.07 -0.55 7.97 7.31 1wgrA4 TRP 51 HA -0.04 -0.10 0.28 -0.75 4.62 4.00 1wgrA4 TRP 51 HB2 0.14 0.33 -0.32 -0.04 3.23 3.34 1wgrA4 TRP 51 HB3 -0.17 -0.02 0.11 -0.04 3.23 3.10 1wgrA4 TRP 51 HD1 0.03 0.23 -0.39 -0.04 7.22 7.05 1wgrA4 TRP 51 HE1 0.01 -0.04 -0.03 -0.04 10.20 10.10 1wgrA4 TRP 51 HE3 -2.53 0.06 -0.16 -0.04 7.59 4.92 1wgrA4 TRP 51 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.38 1wgrA4 TRP 51 HZ3 -0.52 0.10 -0.45 -0.04 7.13 6.23 1wgrA4 TRP 51 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.11 1wgrA4 GLY 52 H 0.15 0.28 0.18 -0.55 8.43 8.50 1wgrA4 GLY 52 HA2 0.26 0.08 0.36 -0.51 4.01 4.20 1wgrA4 GLY 52 HA3 0.20 0.05 0.35 -0.51 4.01 4.10 1wgrA4 LEU 53 H 0.02 0.28 0.20 -0.55 8.37 8.33 1wgrA4 LEU 53 HA 0.22 0.24 1.00 -0.75 4.35 5.06 1wgrA4 LEU 53 HB2 0.04 -0.01 0.07 -0.04 1.64 1.71 1wgrA4 LEU 53 HB3 0.17 -0.02 -0.04 -0.04 1.64 1.70 1wgrA4 LEU 53 HG 0.08 0.05 -0.13 -0.04 1.64 1.60 1wgrA4 LEU 53 HD13 -0.54 -0.03 -0.04 -0.04 0.93 0.28 1wgrA4 LEU 53 HD23 0.25 0.01 -0.14 -0.04 0.89 0.97 1wgrA4 VAL 54 H 0.19 0.45 0.20 -0.55 8.24 8.53 1wgrA4 VAL 54 HA -0.07 0.08 1.01 -0.75 4.13 4.40 1wgrA4 VAL 54 HB -0.06 0.09 0.06 -0.04 2.12 2.16 1wgrA4 VAL 54 HG13 -0.08 0.03 -0.33 -0.04 0.97 0.55 1wgrA4 VAL 54 HG23 -0.64 -0.06 -0.38 -0.04 0.95 -0.16 1wgrA4 GLU 55 H 0.06 0.36 0.28 -0.55 8.60 8.76 1wgrA4 GLU 55 HA -0.12 0.22 0.87 -0.75 4.29 4.50 1wgrA4 GLU 55 HB2 -0.38 0.11 0.03 -0.04 2.09 1.81 1wgrA4 GLU 55 HB3 0.27 -0.09 0.07 -0.04 1.99 2.20 1wgrA4 GLU 55 HG2 -0.09 0.12 0.26 -0.04 2.34 2.59 1wgrA4 GLU 55 HG3 -0.53 -0.04 -0.08 -0.04 2.34 1.65 1wgrA4 CYS 56 H -0.30 0.41 0.31 -0.55 8.50 8.38 1wgrA4 CYS 56 HA -0.28 0.24 0.95 -0.75 4.58 4.73 1wgrA4 CYS 56 HB2 -0.11 -0.04 0.05 -0.04 2.97 2.83 1wgrA4 CYS 56 HB3 -0.14 -0.00 -0.08 -0.04 2.97 2.71 1wgrA4 HIS 57 H -0.18 0.54 0.20 -0.55 8.41 8.42 1wgrA4 HIS 57 HA -0.07 0.30 0.94 -0.75 4.63 5.04 1wgrA4 HIS 57 HB2 -0.26 -0.16 0.20 -0.04 3.26 3.00 1wgrA4 HIS 57 HB3 -0.64 -0.11 0.08 -0.04 3.20 2.48 1wgrA4 HIS 57 HD2 -0.17 -0.05 -0.13 -0.04 6.97 6.58 1wgrA4 HIS 57 HE1 -0.95 0.06 -0.09 -0.04 7.75 6.73 1wgrA4 PRO 58 HA 0.01 0.09 0.48 -0.51 4.44 4.51 1wgrA4 PRO 58 HB2 -0.05 0.03 0.23 -0.04 2.28 2.45 1wgrA4 PRO 58 HB3 -0.09 0.03 0.07 -0.04 2.02 2.00 1wgrA4 PRO 58 HG2 -0.12 0.08 0.08 -0.04 2.03 2.03 1wgrA4 PRO 58 HG3 -0.17 0.03 0.06 -0.04 2.03 1.92 1wgrA4 PRO 58 HD2 -0.00 0.00 -0.30 -0.04 3.68 3.34 1wgrA4 PRO 58 HD3 -0.12 0.26 -0.15 -0.04 3.65 3.60 1wgrA4 HIS 59 H 0.02 0.28 -0.19 -0.55 8.41 7.98 1wgrA4 HIS 59 HA -0.05 0.14 0.48 -0.75 4.63 4.45 1wgrA4 HIS 59 HB2 -0.06 0.05 -0.00 -0.04 3.26 3.21 1wgrA4 HIS 59 HB3 -0.06 0.16 -0.02 -0.04 3.20 3.24 1wgrA4 HIS 59 HD2 -0.11 0.19 0.02 -0.04 6.97 7.02 1wgrA4 HIS 59 HE1 -0.10 0.07 -0.09 -0.04 7.75 7.58 1wgrA4 LEU 60 H -0.68 0.07 0.10 -0.55 8.37 7.31 1wgrA4 LEU 60 HA -0.17 0.26 0.84 -0.75 4.35 4.53 1wgrA4 LEU 60 HB2 -0.30 -0.04 0.02 -0.04 1.64 1.28 1wgrA4 LEU 60 HB3 -0.22 0.06 0.11 -0.04 1.64 1.55 1wgrA4 LEU 60 HG -1.58 -0.09 0.00 -0.04 1.64 -0.07 1wgrA4 LEU 60 HD13 -0.35 0.02 -0.02 -0.04 0.93 0.54 1wgrA4 LEU 60 HD23 -0.19 -0.01 -0.25 -0.04 0.89 0.40 1wgrA4 ALA 61 H -0.11 0.03 0.09 -0.55 8.40 7.86 1wgrA4 ALA 61 HA -0.05 0.04 0.35 -0.75 4.34 3.93 1wgrA4 ALA 61 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 1wgrA4 LEU 62 H -0.05 0.01 0.01 -0.55 8.37 7.79 1wgrA4 LEU 62 HA -0.03 0.27 0.92 -0.75 4.35 4.75 1wgrA4 LEU 62 HB2 -0.02 -0.07 -0.09 -0.04 1.64 1.42 1wgrA4 LEU 62 HB3 0.12 -0.01 -0.09 -0.04 1.64 1.62 1wgrA4 LEU 62 HG 0.00 -0.04 0.05 -0.04 1.64 1.62 1wgrA4 LEU 62 HD13 -0.04 0.06 -0.05 -0.04 0.93 0.86 1wgrA4 LEU 62 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.82 1wgrA4 GLU 63 H -0.03 0.23 0.07 -0.55 8.60 8.33 1wgrA4 GLU 63 HA -0.14 0.26 0.88 -0.75 4.29 4.54 1wgrA4 GLU 63 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 1wgrA4 GLU 63 HB3 -0.03 -0.01 -0.07 -0.04 1.99 1.84 1wgrA4 GLU 63 HG2 -0.04 -0.02 -0.12 -0.04 2.34 2.12 1wgrA4 GLU 63 HG3 -0.08 0.22 -0.22 -0.04 2.34 2.22 1wgrA4 ARG 64 H -0.15 0.65 0.20 -0.55 8.46 8.61 1wgrA4 ARG 64 HA 0.03 0.20 1.07 -0.75 4.34 4.89 1wgrA4 ARG 64 HB2 0.04 -0.00 -0.04 -0.04 1.90 1.85 1wgrA4 ARG 64 HB3 -0.00 0.02 0.06 -0.04 1.80 1.84 1wgrA4 ARG 64 HG2 0.09 0.05 -0.31 -0.04 1.67 1.46 1wgrA4 ARG 64 HG3 0.08 0.00 0.05 -0.04 1.67 1.77 1wgrA4 ARG 64 HD2 0.15 -0.01 -0.09 -0.04 3.22 3.24 1wgrA4 ARG 64 HD3 0.12 -0.01 -0.09 -0.04 3.22 3.20 1wgrA4 GLY 65 H 0.11 0.20 0.18 -0.55 8.43 8.37 1wgrA4 GLY 65 HA2 -0.11 0.17 1.07 -0.51 4.01 4.62 1wgrA4 GLY 65 HA3 0.05 0.02 0.31 -0.51 4.01 3.88 1wgrA4 LEU 66 H 0.01 0.43 0.24 -0.55 8.37 8.51 1wgrA4 LEU 66 HA 0.10 0.16 0.96 -0.75 4.35 4.82 1wgrA4 LEU 66 HB2 0.04 -0.06 0.03 -0.04 1.64 1.61 1wgrA4 LEU 66 HB3 0.13 0.03 -0.09 -0.04 1.64 1.68 1wgrA4 LEU 66 HG 0.10 0.02 -0.01 -0.04 1.64 1.71 1wgrA4 LEU 66 HD13 0.12 -0.02 -0.19 -0.04 0.93 0.79 1wgrA4 LEU 66 HD23 0.36 -0.02 -0.14 -0.04 0.89 1.05 1wgrA4 GLU 67 H 0.03 0.07 0.13 -0.55 8.60 8.29 1wgrA4 GLU 67 HA 0.16 0.21 0.49 -0.75 4.29 4.40 1wgrA4 GLU 67 HB2 0.07 -0.02 0.11 -0.04 2.09 2.21 1wgrA4 GLU 67 HB3 0.23 -0.18 0.21 -0.04 1.99 2.20 1wgrA4 GLU 67 HG2 0.16 0.07 0.03 -0.04 2.34 2.55 1wgrA4 GLU 67 HG3 0.16 0.06 0.02 -0.04 2.34 2.53 1wgrA4 ASP 68 H 0.14 0.15 0.17 -0.55 8.40 8.31 1wgrA4 ASP 68 HA 0.07 0.11 0.44 -0.75 4.63 4.50 1wgrA4 ASP 68 HB2 0.10 0.01 -0.01 -0.04 2.71 2.78 1wgrA4 ASP 68 HB3 0.10 0.13 0.10 -0.04 2.70 2.99 1wgrA4 HIS 69 H 0.23 0.09 0.07 -0.55 8.41 8.24 1wgrA4 HIS 69 HA 0.03 0.09 0.33 -0.75 4.63 4.33 1wgrA4 HIS 69 HB2 0.02 0.08 0.08 -0.04 3.26 3.41 1wgrA4 HIS 69 HB3 0.03 -0.01 0.13 -0.04 3.20 3.32 1wgrA4 HIS 69 HD2 0.05 -0.08 0.05 -0.04 6.97 6.94 1wgrA4 HIS 69 HE1 0.03 0.05 -0.05 -0.04 7.75 7.74 1wgrA4 GLU 70 H -0.53 -0.10 -0.75 -0.55 8.60 6.68 1wgrA4 GLU 70 HA -0.34 0.03 0.32 -0.75 4.29 3.55 1wgrA4 GLU 70 HB2 -0.15 0.28 -0.06 -0.04 2.09 2.12 1wgrA4 GLU 70 HB3 -0.10 0.07 -0.11 -0.04 1.99 1.82 1wgrA4 GLU 70 HG2 -0.82 -0.08 -0.01 -0.04 2.34 1.39 1wgrA4 GLU 70 HG3 -0.11 -0.18 0.09 -0.04 2.34 2.09 1wgrA4 SER 71 H -0.10 0.13 0.21 -0.55 8.46 8.16 1wgrA4 SER 71 HA -0.11 0.11 0.81 -0.75 4.49 4.55 1wgrA4 SER 71 HB2 -0.08 0.05 0.22 -0.04 3.95 4.10 1wgrA4 SER 71 HB3 -0.11 -0.39 0.07 -0.04 3.93 3.46 1wgrA4 VAL 72 H -0.18 0.24 0.11 -0.55 8.24 7.87 1wgrA4 VAL 72 HA -0.12 0.13 0.31 -0.75 4.13 3.69 1wgrA4 VAL 72 HB -0.56 0.07 -0.09 -0.04 2.12 1.50 1wgrA4 VAL 72 HG13 -0.73 0.02 -0.12 -0.04 0.97 0.10 1wgrA4 VAL 72 HG23 -0.22 -0.03 -0.12 -0.04 0.95 0.53 1wgrA4 VAL 73 H -0.18 0.14 -0.15 -0.55 8.24 7.50 1wgrA4 VAL 73 HA -0.22 0.18 0.42 -0.75 4.13 3.76 1wgrA4 VAL 73 HB -0.21 -0.05 0.08 -0.04 2.12 1.90 1wgrA4 VAL 73 HG13 -0.36 0.03 -0.09 -0.04 0.97 0.51 1wgrA4 VAL 73 HG23 -0.33 0.03 -0.08 -0.04 0.95 0.53 1wgrA4 GLU 74 H -0.14 0.06 -0.13 -0.55 8.60 7.85 1wgrA4 GLU 74 HA -0.10 0.11 0.32 -0.75 4.29 3.86 1wgrA4 GLU 74 HB2 -0.08 -0.06 0.11 -0.04 2.09 2.03 1wgrA4 GLU 74 HB3 -0.05 0.06 0.02 -0.04 1.99 1.98 1wgrA4 GLU 74 HG2 -0.09 -0.06 0.04 -0.04 2.34 2.19 1wgrA4 GLU 74 HG3 -0.06 0.02 0.06 -0.04 2.34 2.32 1wgrA4 VAL 75 H -0.13 0.41 -0.52 -0.55 8.24 7.44 1wgrA4 VAL 75 HA -0.11 0.09 0.55 -0.75 4.13 3.90 1wgrA4 VAL 75 HB 0.01 0.05 0.03 -0.04 2.12 2.17 1wgrA4 VAL 75 HG13 0.11 -0.02 -0.07 -0.04 0.97 0.95 1wgrA4 VAL 75 HG23 -0.01 -0.07 -0.10 -0.04 0.95 0.73 1wgrA4 GLN 76 H -0.36 0.28 -0.25 -0.55 8.47 7.58 1wgrA4 GLN 76 HA -2.19 0.04 0.49 -0.75 4.36 1.94 1wgrA4 GLN 76 HB2 -0.50 -0.08 0.07 -0.04 2.15 1.60 1wgrA4 GLN 76 HB3 -0.29 -0.09 0.30 -0.04 2.02 1.90 1wgrA4 GLN 76 HG2 -0.14 -0.03 -0.20 -0.04 2.40 1.99 1wgrA4 GLN 76 HG3 -0.21 0.06 -0.05 -0.04 2.39 2.15 1wgrA4 GLN 76 HE21 -0.04 -0.06 -0.11 -0.04 6.97 6.71 1wgrA4 GLN 76 HE22 0.09 -0.04 -0.11 -0.04 7.69 7.59 1wgrA4 ALA 77 H -0.24 0.76 -0.07 -0.55 8.40 8.30 1wgrA4 ALA 77 HA -0.06 0.08 0.43 -0.75 4.34 4.04 1wgrA4 ALA 77 HB3 -0.07 -0.03 0.00 -0.04 1.41 1.27 1wgrA4 ALA 78 H -0.16 0.09 -0.58 -0.55 8.40 7.20 1wgrA4 ALA 78 HA 0.03 -0.00 0.39 -0.75 4.34 4.00 1wgrA4 ALA 78 HB3 0.03 -0.03 0.07 -0.04 1.41 1.43 1wgrA4 TRP 79 H -0.03 0.17 -0.38 -0.55 7.97 7.18 1wgrA4 TRP 79 HA 0.02 -0.09 0.31 -0.75 4.62 4.11 1wgrA4 TRP 79 HB2 0.01 0.25 0.11 -0.04 3.23 3.56 1wgrA4 TRP 79 HB3 0.02 0.02 0.07 -0.04 3.23 3.29 1wgrA4 TRP 79 HD1 0.06 -0.08 -0.04 -0.04 7.22 7.12 1wgrA4 TRP 79 HE1 -0.07 -0.13 -0.09 -0.04 10.20 9.87 1wgrA4 TRP 79 HE3 -0.04 0.10 0.04 -0.04 7.59 7.66 1wgrA4 TRP 79 HZ2 -1.12 -0.13 -0.12 -0.04 7.44 6.03 1wgrA4 TRP 79 HZ3 -0.13 0.06 -0.09 -0.04 7.13 6.93 1wgrA4 TRP 79 HH2 -1.51 -0.18 -0.58 -0.04 7.19 4.88 1wgrA4 PRO 80 HA 0.07 0.15 0.51 -0.51 4.44 4.66 1wgrA4 PRO 80 HB2 0.02 -0.10 -0.09 -0.04 2.28 2.07 1wgrA4 PRO 80 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1wgrA4 PRO 80 HG2 0.00 0.01 -0.12 -0.04 2.03 1.89 1wgrA4 PRO 80 HG3 -0.01 0.01 0.01 -0.04 2.03 2.01 1wgrA4 PRO 80 HD2 0.04 0.05 0.13 -0.04 3.68 3.86 1wgrA4 PRO 80 HD3 0.12 0.11 0.15 -0.04 3.65 3.99 1wgrA4 VAL 81 H 0.03 0.06 0.13 -0.55 8.24 7.91 1wgrA4 VAL 81 HA 0.03 0.19 0.49 -0.75 4.13 4.10 1wgrA4 VAL 81 HB 0.01 -0.09 0.18 -0.04 2.12 2.19 1wgrA4 VAL 81 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1wgrA4 VAL 81 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 1wgrA4 GLY 82 H -0.00 0.05 -0.02 -0.55 8.43 7.91 1wgrA4 GLY 82 HA2 -0.04 0.09 0.38 -0.51 4.01 3.93 1wgrA4 GLY 82 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.82 1wgrA4 GLY 83 H -0.12 0.88 -0.17 -0.55 8.43 8.48 1wgrA4 GLY 83 HA2 -0.91 -0.05 0.36 -0.51 4.01 2.90 1wgrA4 GLY 83 HA3 -0.39 0.02 0.20 -0.51 4.01 3.32 1wgrA4 ASP 84 H -0.54 0.14 -0.01 -0.55 8.40 7.44 1wgrA4 ASP 84 HA -0.10 0.21 0.61 -0.75 4.63 4.60 1wgrA4 ASP 84 HB2 -0.17 0.00 0.18 -0.04 2.71 2.67 1wgrA4 ASP 84 HB3 -0.10 0.02 0.20 -0.04 2.70 2.78 1wgrA4 SER 85 H -0.23 0.51 -0.42 -0.55 8.46 7.77 1wgrA4 SER 85 HA -0.33 0.10 0.58 -0.75 4.49 4.09 1wgrA4 SER 85 HB2 -1.40 0.05 0.07 -0.04 3.95 2.62 1wgrA4 SER 85 HB3 -1.78 0.00 0.01 -0.04 3.93 2.12 1wgrA4 ARG 86 H -0.52 0.52 0.43 -0.55 8.46 8.33 1wgrA4 ARG 86 HA 0.21 0.24 0.99 -0.75 4.34 5.03 1wgrA4 ARG 86 HB2 0.52 0.01 0.24 -0.04 1.90 2.63 1wgrA4 ARG 86 HB3 -0.01 0.12 -0.01 -0.04 1.80 1.85 1wgrA4 ARG 86 HG2 -0.17 -0.01 0.07 -0.04 1.67 1.52 1wgrA4 ARG 86 HG3 0.13 -0.07 -0.25 -0.04 1.67 1.44 1wgrA4 ARG 86 HD2 -1.17 0.04 -0.00 -0.04 3.22 2.05 1wgrA4 ARG 86 HD3 -0.36 0.01 -0.03 -0.04 3.22 2.80 1wgrA4 PHE 87 H 0.48 0.33 0.23 -0.55 8.34 8.83 1wgrA4 PHE 87 HA 0.24 0.17 1.00 -0.75 4.62 5.27 1wgrA4 PHE 87 HB2 0.22 0.05 0.09 -0.04 3.15 3.47 1wgrA4 PHE 87 HB3 0.17 -0.02 -0.05 -0.04 3.06 3.11 1wgrA4 PHE 87 HD2 0.20 -0.02 -0.14 -0.04 7.28 7.28 1wgrA4 PHE 87 HE2 -0.15 0.02 -0.11 -0.04 7.38 7.11 1wgrA4 PHE 87 HZ -0.33 0.03 -0.04 -0.04 7.32 6.94 1wgrA4 VAL 88 H 0.19 1.03 0.41 -0.55 8.24 9.32 1wgrA4 VAL 88 HA 0.26 0.39 1.03 -0.75 4.13 5.06 1wgrA4 VAL 88 HB 0.06 0.08 0.11 -0.04 2.12 2.34 1wgrA4 VAL 88 HG13 0.10 -0.02 -0.19 -0.04 0.97 0.83 1wgrA4 VAL 88 HG23 0.09 -0.02 -0.12 -0.04 0.95 0.85 1wgrA4 PHE 89 H 0.34 0.39 0.22 -0.55 8.34 8.74 1wgrA4 PHE 89 HA 0.17 0.17 0.90 -0.75 4.62 5.11 1wgrA4 PHE 89 HB2 0.12 0.01 0.01 -0.04 3.15 3.25 1wgrA4 PHE 89 HB3 0.20 -0.05 0.12 -0.04 3.06 3.29 1wgrA4 PHE 89 HD2 0.03 0.01 0.02 -0.04 7.28 7.30 1wgrA4 PHE 89 HE2 -0.55 -0.02 -0.03 -0.04 7.38 6.74 1wgrA4 PHE 89 HZ -0.15 0.09 0.00 -0.04 7.32 7.22 1wgrA4 ARG 90 H -0.13 0.35 0.15 -0.55 8.46 8.28 1wgrA4 ARG 90 HA -0.15 0.11 0.72 -0.75 4.34 4.27 1wgrA4 ARG 90 HB2 -0.12 0.10 -0.05 -0.04 1.90 1.79 1wgrA4 ARG 90 HB3 -0.02 0.05 -0.15 -0.04 1.80 1.64 1wgrA4 ARG 90 HG2 -0.12 0.00 -0.16 -0.04 1.67 1.36 1wgrA4 ARG 90 HG3 -0.08 -0.05 -0.20 -0.04 1.67 1.29 1wgrA4 ARG 90 HD2 -0.00 0.01 -0.24 -0.04 3.22 2.94 1wgrA4 ARG 90 HD3 -0.06 -0.00 -0.18 -0.04 3.22 2.93 1wgrA4 LYS 91 H -0.92 0.17 0.10 -0.55 8.42 7.21 1wgrA4 LYS 91 HA -0.75 0.12 0.82 -0.75 4.32 3.76 1wgrA4 LYS 91 HB2 -1.41 -0.09 0.13 -0.04 1.87 0.46 1wgrA4 LYS 91 HB3 -3.71 0.05 0.02 -0.04 1.79 -1.89 1wgrA4 LYS 91 HG2 -0.55 0.03 -0.24 -0.04 1.46 0.66 1wgrA4 LYS 91 HG3 -0.47 -0.01 -0.08 -0.04 1.46 0.86 1wgrA4 LYS 91 HD2 -0.66 0.01 -0.00 -0.04 1.69 0.99 1wgrA4 LYS 91 HD3 -0.18 0.04 -0.03 -0.04 1.68 1.47 1wgrA4 LYS 91 HE2 -0.19 -0.07 0.02 -0.04 2.99 2.71 1wgrA4 LYS 91 HE3 0.56 0.04 -0.00 -0.04 2.99 3.55 1wgrA4 ASN 92 H -0.35 0.08 0.11 -0.55 8.53 7.82 1wgrA4 ASN 92 HA -0.20 0.02 0.26 -0.75 4.76 4.09 1wgrA4 ASN 92 HB2 -0.19 0.04 -0.29 -0.04 2.88 2.40 1wgrA4 ASN 92 HB3 -0.13 0.09 0.15 -0.04 2.79 2.86 1wgrA4 ASN 92 HD21 -0.09 0.05 0.00 -0.04 7.03 6.94 1wgrA4 ASN 92 HD22 -0.08 -0.01 0.02 -0.04 7.74 7.62 1wgrA4 PHE 93 H 0.00 -0.12 -0.92 -0.55 8.34 6.75 1wgrA4 PHE 93 HA -0.11 0.17 0.35 -0.75 4.62 4.27 1wgrA4 PHE 93 HB2 -0.08 -0.01 -0.12 -0.04 3.15 2.90 1wgrA4 PHE 93 HB3 -0.17 0.08 -0.37 -0.04 3.06 2.55 1wgrA4 PHE 93 HD2 -0.08 -0.01 -0.22 -0.04 7.28 6.92 1wgrA4 PHE 93 HE2 0.01 -0.02 -0.15 -0.04 7.38 7.18 1wgrA4 PHE 93 HZ 0.03 -0.00 -0.20 -0.04 7.32 7.11 1wgrA4 ALA 94 H 0.16 0.16 -0.01 -0.55 8.40 8.17 1wgrA4 ALA 94 HA 0.04 0.03 0.36 -0.75 4.34 4.02 1wgrA4 ALA 94 HB3 -0.51 -0.00 -0.16 -0.04 1.41 0.71 1wgrA4 SER 95 H -0.32 0.36 0.05 -0.55 8.46 8.01 1wgrA4 SER 95 HA -0.10 0.10 0.39 -0.75 4.49 4.12 1wgrA4 SER 95 HB2 -0.09 -0.02 -0.37 -0.04 3.95 3.43 1wgrA4 SER 95 HB3 -0.09 0.01 -0.03 -0.04 3.93 3.78 1wgrA4 GLY 96 H -0.20 0.22 0.14 -0.55 8.43 8.05 1wgrA4 GLY 96 HA2 -0.16 0.06 0.41 -0.51 4.01 3.81 1wgrA4 GLY 96 HA3 -0.11 0.09 0.28 -0.51 4.01 3.76 1wgrA4 PRO 97 HA -0.09 0.06 0.55 -0.51 4.44 4.45 1wgrA4 PRO 97 HB2 -0.02 0.03 0.11 -0.04 2.28 2.36 1wgrA4 PRO 97 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 1wgrA4 PRO 97 HG2 -0.04 0.06 0.16 -0.04 2.03 2.17 1wgrA4 PRO 97 HG3 -0.06 -0.06 0.12 -0.04 2.03 2.00 1wgrA4 PRO 97 HD2 -0.08 0.15 0.18 -0.04 3.68 3.90 1wgrA4 PRO 97 HD3 -0.13 0.09 0.18 -0.04 3.65 3.74 1wgrA4 SER 98 H -0.05 0.30 0.15 -0.55 8.46 8.31 1wgrA4 SER 98 HA -0.02 0.03 0.66 -0.75 4.49 4.41 1wgrA4 SER 98 HB2 -0.03 0.02 -0.27 -0.04 3.95 3.63 1wgrA4 SER 98 HB3 -0.04 0.06 -0.05 -0.04 3.93 3.86 1wgrA4 SER 99 H -0.00 0.08 0.08 -0.55 8.46 8.08 1wgrA4 SER 99 HA 0.01 -0.07 0.36 -0.75 4.49 4.03 1wgrA4 SER 99 HB2 0.00 0.00 0.15 -0.04 3.95 4.06 1wgrA4 SER 99 HB3 0.00 0.03 -0.04 -0.04 3.93 3.88 1wgrA4 GLY 100 H 0.02 -0.03 0.13 -0.55 8.43 8.00 1wgrA4 GLY 100 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 1wgrA4 GLY 100 HA3 0.00 0.08 0.23 -0.51 4.01 3.82