============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 9 0.900 9.663 3.210 -8.168 -99.200 -91.000 PHE 22 1.000 2.442 4.594 5.153 -99.200 -91.000 TYR 33 0.840 4.436 16.541 2.704 -99.200 -91.000 PHE 41 1.000 1.894 15.092 -1.874 -99.200 -91.000 HIS 52 0.900 14.550 2.574 8.195 -99.200 -91.000 HIS 76 0.900 -5.395 12.641 6.390 -99.200 -91.000 HIS 78 0.900 -12.963 7.711 -0.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whaA7 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.66 1whaA7 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.60 1whaA7 SER 2 H 0.00 0.16 0.04 -0.55 8.46 8.12 1whaA7 SER 2 HA 0.00 0.10 0.91 -0.75 4.49 4.75 1whaA7 SER 2 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1whaA7 SER 2 HB3 0.00 0.07 0.03 -0.04 3.93 4.00 1whaA7 SER 3 H 0.00 0.11 0.10 -0.55 8.46 8.13 1whaA7 SER 3 HA 0.01 0.09 0.31 -0.75 4.49 4.14 1whaA7 SER 3 HB2 0.01 0.09 -0.00 -0.04 3.95 4.00 1whaA7 SER 3 HB3 0.01 -0.09 0.04 -0.04 3.93 3.84 1whaA7 GLY 4 H 0.01 0.27 0.08 -0.55 8.43 8.24 1whaA7 GLY 4 HA2 0.00 0.04 0.49 -0.51 4.01 4.03 1whaA7 GLY 4 HA3 0.00 -0.01 0.42 -0.51 4.01 3.90 1whaA7 SER 5 H -0.00 0.10 0.19 -0.55 8.46 8.20 1whaA7 SER 5 HA 0.00 0.09 0.72 -0.75 4.49 4.56 1whaA7 SER 5 HB2 -0.01 -0.07 0.16 -0.04 3.95 4.00 1whaA7 SER 5 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 1whaA7 SER 6 H 0.00 0.03 0.19 -0.55 8.46 8.14 1whaA7 SER 6 HA 0.02 -0.16 0.47 -0.75 4.49 4.06 1whaA7 SER 6 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 1whaA7 SER 6 HB3 0.02 0.18 0.16 -0.04 3.93 4.25 1whaA7 GLY 7 H 0.04 0.64 0.23 -0.55 8.43 8.80 1whaA7 GLY 7 HA2 -0.10 0.20 0.98 -0.51 4.01 4.58 1whaA7 GLY 7 HA3 0.05 0.02 0.32 -0.51 4.01 3.89 1whaA7 ARG 8 H -0.19 0.19 0.10 -0.55 8.46 8.01 1whaA7 ARG 8 HA -0.01 0.26 0.97 -0.75 4.34 4.80 1whaA7 ARG 8 HB2 -0.10 -0.02 0.13 -0.04 1.90 1.87 1whaA7 ARG 8 HB3 -0.06 0.02 0.02 -0.04 1.80 1.74 1whaA7 ARG 8 HG2 -0.01 0.12 0.04 -0.04 1.67 1.77 1whaA7 ARG 8 HG3 -0.03 -0.08 -0.06 -0.04 1.67 1.46 1whaA7 ARG 8 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1whaA7 ARG 8 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1whaA7 HIS 9 H 0.11 0.42 0.37 -0.55 8.41 8.77 1whaA7 HIS 9 HA -0.02 0.16 0.81 -0.75 4.63 4.82 1whaA7 HIS 9 HB2 -0.03 0.04 0.02 -0.04 3.26 3.25 1whaA7 HIS 9 HB3 -0.02 -0.01 0.18 -0.04 3.20 3.30 1whaA7 HIS 9 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.85 1whaA7 HIS 9 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.64 1whaA7 VAL 10 H 0.09 0.20 0.24 -0.55 8.24 8.22 1whaA7 VAL 10 HA 0.01 0.42 1.15 -0.75 4.13 4.96 1whaA7 VAL 10 HB 0.01 0.00 -0.06 -0.04 2.12 2.03 1whaA7 VAL 10 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1whaA7 VAL 10 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 1whaA7 ALA 11 H -0.01 0.17 0.31 -0.55 8.40 8.32 1whaA7 ALA 11 HA -0.02 0.14 0.79 -0.75 4.34 4.50 1whaA7 ALA 11 HB3 -0.07 0.03 -0.03 -0.04 1.41 1.31 1whaA7 CYS 12 H -0.01 0.23 0.09 -0.55 8.50 8.26 1whaA7 CYS 12 HA 0.01 0.27 0.96 -0.75 4.58 5.07 1whaA7 CYS 12 HB2 0.00 -0.05 -0.04 -0.04 2.97 2.84 1whaA7 CYS 12 HB3 0.00 0.04 0.13 -0.04 2.97 3.10 1whaA7 LEU 13 H 0.03 0.32 0.18 -0.55 8.37 8.35 1whaA7 LEU 13 HA 0.02 0.21 0.91 -0.75 4.35 4.74 1whaA7 LEU 13 HB2 0.08 0.04 -0.06 -0.04 1.64 1.66 1whaA7 LEU 13 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.59 1whaA7 LEU 13 HG 0.01 -0.06 -0.34 -0.04 1.64 1.20 1whaA7 LEU 13 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.81 1whaA7 LEU 13 HD23 -0.00 0.00 -0.27 -0.04 0.89 0.58 1whaA7 ALA 14 H 0.03 0.09 0.12 -0.55 8.40 8.09 1whaA7 ALA 14 HA 0.02 0.36 0.88 -0.75 4.34 4.84 1whaA7 ALA 14 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1whaA7 ARG 15 H 0.02 0.76 0.33 -0.55 8.46 9.02 1whaA7 ARG 15 HA 0.02 -0.10 0.50 -0.75 4.34 4.00 1whaA7 ARG 15 HB2 0.01 -0.07 0.08 -0.04 1.90 1.89 1whaA7 ARG 15 HB3 0.01 0.26 0.13 -0.04 1.80 2.16 1whaA7 ARG 15 HG2 -0.01 -0.29 0.07 -0.04 1.67 1.39 1whaA7 ARG 15 HG3 -0.02 0.18 0.03 -0.04 1.67 1.82 1whaA7 ARG 15 HD2 -0.01 0.35 -0.21 -0.04 3.22 3.32 1whaA7 ARG 15 HD3 -0.01 -0.19 -0.88 -0.04 3.22 2.11 1whaA7 SER 16 H -0.00 0.09 0.13 -0.55 8.46 8.13 1whaA7 SER 16 HA -0.00 0.22 0.78 -0.75 4.49 4.73 1whaA7 SER 16 HB2 0.00 0.06 -0.06 -0.04 3.95 3.91 1whaA7 SER 16 HB3 -0.00 -0.15 -0.00 -0.04 3.93 3.73 1whaA7 GLU 17 H -0.01 0.20 0.11 -0.55 8.60 8.36 1whaA7 GLU 17 HA -0.01 0.15 0.33 -0.75 4.29 4.01 1whaA7 GLU 17 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 1whaA7 GLU 17 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 1whaA7 GLU 17 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1whaA7 GLU 17 HG3 -0.01 0.04 -0.17 -0.04 2.34 2.16 1whaA7 ARG 18 H -0.01 0.00 -0.36 -0.55 8.46 7.54 1whaA7 ARG 18 HA -0.01 0.07 0.37 -0.75 4.34 4.01 1whaA7 ARG 18 HB2 -0.00 0.00 -0.05 -0.04 1.90 1.81 1whaA7 ARG 18 HB3 -0.00 0.03 0.02 -0.04 1.80 1.81 1whaA7 ARG 18 HG2 -0.00 -0.09 0.01 -0.04 1.67 1.55 1whaA7 ARG 18 HG3 -0.00 0.02 -0.00 -0.04 1.67 1.65 1whaA7 ARG 18 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 1whaA7 ARG 18 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.15 1whaA7 GLY 19 H -0.01 0.31 -0.53 -0.55 8.43 7.64 1whaA7 GLY 19 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.76 1whaA7 GLY 19 HA3 -0.03 0.19 0.83 -0.51 4.01 4.49 1whaA7 LEU 20 H -0.05 0.22 0.12 -0.55 8.37 8.11 1whaA7 LEU 20 HA 0.01 0.03 0.42 -0.75 4.35 4.05 1whaA7 LEU 20 HB2 -0.13 0.03 0.15 -0.04 1.64 1.65 1whaA7 LEU 20 HB3 0.01 -0.10 0.02 -0.04 1.64 1.54 1whaA7 LEU 20 HG -0.01 -0.08 0.15 -0.04 1.64 1.67 1whaA7 LEU 20 HD13 -0.04 0.08 0.01 -0.04 0.93 0.95 1whaA7 LEU 20 HD23 0.09 0.01 -0.17 -0.04 0.89 0.77 1whaA7 GLY 21 H -0.10 0.18 -0.19 -0.55 8.43 7.78 1whaA7 GLY 21 HA2 0.01 0.14 0.28 -0.51 4.01 3.93 1whaA7 GLY 21 HA3 0.06 -0.03 0.64 -0.51 4.01 4.17 1whaA7 PHE 22 H 0.21 0.10 0.05 -0.55 8.34 8.15 1whaA7 PHE 22 HA 0.01 0.04 0.55 -0.75 4.62 4.47 1whaA7 PHE 22 HB2 0.01 0.19 0.20 -0.04 3.15 3.52 1whaA7 PHE 22 HB3 0.01 -0.15 0.13 -0.04 3.06 3.00 1whaA7 PHE 22 HD2 -0.00 0.10 -0.09 -0.04 7.28 7.25 1whaA7 PHE 22 HE2 -0.02 0.02 -0.16 -0.04 7.38 7.18 1whaA7 PHE 22 HZ -0.03 0.03 -0.12 -0.04 7.32 7.17 1whaA7 SER 23 H 0.14 0.51 0.27 -0.55 8.46 8.83 1whaA7 SER 23 HA -0.22 0.21 0.86 -0.75 4.49 4.59 1whaA7 SER 23 HB2 -0.01 0.06 -0.03 -0.04 3.95 3.94 1whaA7 SER 23 HB3 0.05 -0.09 0.02 -0.04 3.93 3.87 1whaA7 ILE 24 H -0.00 0.22 0.18 -0.55 8.25 8.10 1whaA7 ILE 24 HA 0.11 0.17 0.89 -0.75 4.18 4.59 1whaA7 ILE 24 HB 0.04 0.02 -0.04 -0.04 1.89 1.86 1whaA7 ILE 24 HG12 -0.14 0.01 -0.03 -0.04 1.49 1.28 1whaA7 ILE 24 HG13 -0.05 -0.02 -0.07 -0.04 1.21 1.03 1whaA7 ILE 24 HG23 0.11 0.02 -0.27 -0.04 0.93 0.74 1whaA7 ILE 24 HD13 -0.37 0.00 -0.14 -0.04 0.88 0.33 1whaA7 ALA 25 H 0.08 0.38 0.23 -0.55 8.40 8.54 1whaA7 ALA 25 HA 0.23 0.06 0.76 -0.75 4.34 4.63 1whaA7 ALA 25 HB3 0.12 0.07 0.01 -0.04 1.41 1.57 1whaA7 GLY 26 H 0.13 0.29 0.20 -0.55 8.43 8.51 1whaA7 GLY 26 HA2 0.21 -0.16 0.50 -0.51 4.01 4.05 1whaA7 GLY 26 HA3 0.32 0.21 0.91 -0.51 4.01 4.94 1whaA7 GLY 27 H 0.30 -0.12 -0.27 -0.55 8.43 7.80 1whaA7 GLY 27 HA2 0.14 0.29 0.19 -0.51 4.01 4.13 1whaA7 GLY 27 HA3 0.36 -0.21 0.23 -0.51 4.01 3.88 1whaA7 LYS 28 H 0.09 0.04 0.25 -0.55 8.42 8.25 1whaA7 LYS 28 HA 0.05 0.26 0.51 -0.75 4.32 4.38 1whaA7 LYS 28 HB2 0.06 -0.31 0.27 -0.04 1.87 1.84 1whaA7 LYS 28 HB3 0.04 0.05 0.05 -0.04 1.79 1.88 1whaA7 LYS 28 HG2 0.03 0.08 0.09 -0.04 1.46 1.62 1whaA7 LYS 28 HG3 0.03 0.17 -0.02 -0.04 1.46 1.61 1whaA7 LYS 28 HD2 0.02 -0.09 0.02 -0.04 1.69 1.60 1whaA7 LYS 28 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1whaA7 LYS 28 HE2 0.01 0.19 0.04 -0.04 2.99 3.19 1whaA7 LYS 28 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 1whaA7 GLY 29 H 0.08 -0.26 0.03 -0.55 8.43 7.74 1whaA7 GLY 29 HA2 0.01 0.24 0.57 -0.51 4.01 4.33 1whaA7 GLY 29 HA3 0.04 -0.08 0.38 -0.51 4.01 3.84 1whaA7 SER 30 H -0.04 0.47 -1.12 -0.55 8.46 7.23 1whaA7 SER 30 HA -0.20 0.18 0.74 -0.75 4.49 4.45 1whaA7 SER 30 HB2 -1.42 -0.06 -0.18 -0.04 3.95 2.25 1whaA7 SER 30 HB3 -0.33 0.03 -0.15 -0.04 3.93 3.44 1whaA7 THR 31 H -0.11 0.05 0.13 -0.55 8.28 7.80 1whaA7 THR 31 HA -0.01 0.19 0.52 -0.75 4.39 4.34 1whaA7 THR 31 HB 0.01 -0.08 0.13 -0.04 4.32 4.34 1whaA7 THR 31 HG23 0.03 0.03 -0.27 -0.04 1.22 0.98 1whaA7 PRO 32 HA 0.09 0.22 0.50 -0.51 4.44 4.74 1whaA7 PRO 32 HB2 0.02 -0.03 0.05 -0.04 2.28 2.27 1whaA7 PRO 32 HB3 0.03 0.12 0.19 -0.04 2.02 2.32 1whaA7 PRO 32 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 1whaA7 PRO 32 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 1whaA7 PRO 32 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 1whaA7 PRO 32 HD3 0.01 0.27 0.26 -0.04 3.65 4.15 1whaA7 TYR 33 H 0.22 0.29 0.27 -0.55 8.29 8.52 1whaA7 TYR 33 HA -0.02 0.01 0.20 -0.75 4.56 4.00 1whaA7 TYR 33 HB2 0.11 -0.07 -0.17 -0.04 3.06 2.90 1whaA7 TYR 33 HB3 -0.10 -0.00 -0.11 -0.04 2.98 2.72 1whaA7 TYR 33 HD2 -0.41 -0.04 -0.13 -0.04 7.15 6.53 1whaA7 TYR 33 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.68 1whaA7 ARG 34 H 0.02 0.03 -0.84 -0.55 8.46 7.12 1whaA7 ARG 34 HA -0.18 0.13 0.76 -0.75 4.34 4.29 1whaA7 ARG 34 HB2 -0.13 -0.09 -0.11 -0.04 1.90 1.52 1whaA7 ARG 34 HB3 -0.12 0.06 -0.13 -0.04 1.80 1.56 1whaA7 ARG 34 HG2 -0.38 0.20 -0.10 -0.04 1.67 1.35 1whaA7 ARG 34 HG3 -0.41 -0.10 -0.42 -0.04 1.67 0.70 1whaA7 ARG 34 HD2 -0.31 -0.05 -0.11 -0.04 3.22 2.71 1whaA7 ARG 34 HD3 -0.16 0.01 -0.07 -0.04 3.22 2.96 1whaA7 ALA 35 H -0.08 0.15 0.08 -0.55 8.40 8.01 1whaA7 ALA 35 HA -0.02 0.00 0.44 -0.75 4.34 4.01 1whaA7 ALA 35 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1whaA7 GLY 36 H 0.01 0.12 0.32 -0.55 8.43 8.33 1whaA7 GLY 36 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1whaA7 GLY 36 HA3 0.01 0.13 0.72 -0.51 4.01 4.36 1whaA7 ASP 37 H 0.04 0.29 0.20 -0.55 8.40 8.38 1whaA7 ASP 37 HA 0.09 0.13 0.91 -0.75 4.63 5.01 1whaA7 ASP 37 HB2 0.04 0.05 -0.27 -0.04 2.71 2.49 1whaA7 ASP 37 HB3 0.12 -0.08 0.03 -0.04 2.70 2.74 1whaA7 ALA 38 H 0.10 0.16 0.07 -0.55 8.40 8.19 1whaA7 ALA 38 HA 0.09 0.34 0.91 -0.75 4.34 4.93 1whaA7 ALA 38 HB3 0.05 -0.01 0.10 -0.04 1.41 1.50 1whaA7 GLY 39 H 0.26 -0.04 -0.29 -0.55 8.43 7.81 1whaA7 GLY 39 HA2 -0.02 0.61 0.91 -0.51 4.01 5.00 1whaA7 GLY 39 HA3 -0.07 -0.11 0.34 -0.51 4.01 3.66 1whaA7 ILE 40 H -0.55 0.16 0.12 -0.55 8.25 7.43 1whaA7 ILE 40 HA 0.04 0.33 0.90 -0.75 4.18 4.69 1whaA7 ILE 40 HB -0.14 0.08 0.07 -0.04 1.89 1.85 1whaA7 ILE 40 HG12 0.08 -0.16 -0.22 -0.04 1.49 1.15 1whaA7 ILE 40 HG13 -0.01 0.17 -0.68 -0.04 1.21 0.64 1whaA7 ILE 40 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.69 1whaA7 ILE 40 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 1whaA7 PHE 41 H 0.19 0.79 0.34 -0.55 8.34 9.11 1whaA7 PHE 41 HA -0.11 0.30 0.98 -0.75 4.62 5.04 1whaA7 PHE 41 HB2 -0.92 -0.02 -0.14 -0.04 3.15 2.03 1whaA7 PHE 41 HB3 -0.21 0.19 -0.25 -0.04 3.06 2.75 1whaA7 PHE 41 HD2 0.01 0.21 -0.11 -0.04 7.28 7.36 1whaA7 PHE 41 HE2 0.08 -0.01 -0.17 -0.04 7.38 7.24 1whaA7 PHE 41 HZ 0.07 -0.02 -0.09 -0.04 7.32 7.24 1whaA7 VAL 42 H -0.02 0.45 0.15 -0.55 8.24 8.27 1whaA7 VAL 42 HA 0.09 0.15 0.54 -0.75 4.13 4.15 1whaA7 VAL 42 HB -0.02 -0.11 0.08 -0.04 2.12 2.03 1whaA7 VAL 42 HG13 0.10 0.02 -0.29 -0.04 0.97 0.75 1whaA7 VAL 42 HG23 -0.11 0.02 0.01 -0.04 0.95 0.82 1whaA7 SER 43 H 0.06 0.19 0.11 -0.55 8.46 8.27 1whaA7 SER 43 HA 0.08 0.22 0.71 -0.75 4.49 4.74 1whaA7 SER 43 HB2 0.15 0.02 -0.01 -0.04 3.95 4.07 1whaA7 SER 43 HB3 0.07 0.03 -0.08 -0.04 3.93 3.91 1whaA7 ARG 44 H 0.11 0.14 0.09 -0.55 8.46 8.25 1whaA7 ARG 44 HA 0.07 0.21 0.68 -0.75 4.34 4.54 1whaA7 ARG 44 HB2 0.06 0.12 -0.21 -0.04 1.90 1.83 1whaA7 ARG 44 HB3 0.06 -0.08 -0.02 -0.04 1.80 1.72 1whaA7 ARG 44 HG2 0.04 0.04 -0.08 -0.04 1.67 1.63 1whaA7 ARG 44 HG3 0.05 -0.04 -0.12 -0.04 1.67 1.52 1whaA7 ARG 44 HD2 0.03 0.02 0.04 -0.04 3.22 3.27 1whaA7 ARG 44 HD3 0.05 0.08 0.14 -0.04 3.22 3.45 1whaA7 ILE 45 H 0.07 0.30 0.09 -0.55 8.25 8.15 1whaA7 ILE 45 HA 0.18 0.04 0.81 -0.75 4.18 4.46 1whaA7 ILE 45 HB 0.07 0.04 -0.08 -0.04 1.89 1.88 1whaA7 ILE 45 HG12 0.06 0.01 -0.20 -0.04 1.49 1.32 1whaA7 ILE 45 HG13 0.08 -0.05 -0.72 -0.04 1.21 0.48 1whaA7 ILE 45 HG23 0.11 0.01 -0.40 -0.04 0.93 0.61 1whaA7 ILE 45 HD13 0.02 0.00 -0.42 -0.04 0.88 0.44 1whaA7 ALA 46 H 0.13 0.06 -0.23 -0.55 8.40 7.81 1whaA7 ALA 46 HA 0.04 0.15 0.35 -0.75 4.34 4.13 1whaA7 ALA 46 HB3 0.06 -0.05 0.08 -0.04 1.41 1.47 1whaA7 GLU 47 H -0.00 0.24 0.30 -0.55 8.60 8.60 1whaA7 GLU 47 HA -0.17 -0.00 0.41 -0.75 4.29 3.77 1whaA7 GLU 47 HB2 -0.07 0.06 0.20 -0.04 2.09 2.24 1whaA7 GLU 47 HB3 -0.06 0.01 0.21 -0.04 1.99 2.10 1whaA7 GLU 47 HG2 -0.22 0.02 -0.11 -0.04 2.34 1.99 1whaA7 GLU 47 HG3 -0.29 0.00 0.03 -0.04 2.34 2.04 1whaA7 GLY 48 H 0.01 0.12 0.22 -0.55 8.43 8.24 1whaA7 GLY 48 HA2 0.14 0.03 0.39 -0.51 4.01 4.05 1whaA7 GLY 48 HA3 0.03 0.22 0.84 -0.51 4.01 4.59 1whaA7 GLY 49 H 0.07 0.24 -0.45 -0.55 8.43 7.74 1whaA7 GLY 49 HA2 0.05 0.19 0.41 -0.51 4.01 4.15 1whaA7 GLY 49 HA3 0.06 -0.03 0.38 -0.51 4.01 3.91 1whaA7 ALA 50 H 0.06 0.23 0.19 -0.55 8.40 8.33 1whaA7 ALA 50 HA 0.02 0.20 0.58 -0.75 4.34 4.40 1whaA7 ALA 50 HB3 0.03 0.04 0.10 -0.04 1.41 1.55 1whaA7 ALA 51 H 0.09 0.06 -0.03 -0.55 8.40 7.97 1whaA7 ALA 51 HA 0.02 0.12 0.31 -0.75 4.34 4.03 1whaA7 ALA 51 HB3 0.16 -0.01 0.02 -0.04 1.41 1.54 1whaA7 HIS 52 H 0.14 0.09 -0.35 -0.55 8.41 7.75 1whaA7 HIS 52 HA -0.01 0.15 0.38 -0.75 4.63 4.40 1whaA7 HIS 52 HB2 0.02 -0.00 -0.14 -0.04 3.26 3.10 1whaA7 HIS 52 HB3 0.02 -0.04 0.08 -0.04 3.20 3.21 1whaA7 HIS 52 HD2 0.00 0.02 -0.05 -0.04 6.97 6.90 1whaA7 HIS 52 HE1 0.00 0.04 -0.06 -0.04 7.75 7.69 1whaA7 ARG 53 H 0.03 0.28 -0.23 -0.55 8.46 7.98 1whaA7 ARG 53 HA -0.31 0.01 0.27 -0.75 4.34 3.56 1whaA7 ARG 53 HB2 0.01 0.29 0.14 -0.04 1.90 2.30 1whaA7 ARG 53 HB3 -0.03 -0.03 0.06 -0.04 1.80 1.75 1whaA7 ARG 53 HG2 -0.05 0.01 -0.06 -0.04 1.67 1.53 1whaA7 ARG 53 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.61 1whaA7 ARG 53 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 1whaA7 ARG 53 HD3 0.01 0.07 0.00 -0.04 3.22 3.26 1whaA7 ALA 54 H -0.06 0.39 -0.48 -0.55 8.40 7.70 1whaA7 ALA 54 HA -0.06 -0.01 0.33 -0.75 4.34 3.84 1whaA7 ALA 54 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 1whaA7 GLY 55 H -0.11 0.29 -0.19 -0.55 8.43 7.87 1whaA7 GLY 55 HA2 -0.11 0.05 0.34 -0.51 4.01 3.78 1whaA7 GLY 55 HA3 -0.09 0.22 0.82 -0.51 4.01 4.44 1whaA7 THR 56 H -0.08 0.11 -0.42 -0.55 8.28 7.34 1whaA7 THR 56 HA -0.12 0.21 0.70 -0.75 4.39 4.42 1whaA7 THR 56 HB -0.13 -0.03 0.14 -0.04 4.32 4.27 1whaA7 THR 56 HG23 -0.09 0.04 -0.06 -0.04 1.22 1.06 1whaA7 LEU 57 H -0.08 0.23 -0.57 -0.55 8.37 7.41 1whaA7 LEU 57 HA -0.11 0.09 0.71 -0.75 4.35 4.28 1whaA7 LEU 57 HB2 -0.10 0.19 0.01 -0.04 1.64 1.70 1whaA7 LEU 57 HB3 -0.19 -0.07 -0.12 -0.04 1.64 1.22 1whaA7 LEU 57 HG -0.14 0.12 -0.58 -0.04 1.64 1.00 1whaA7 LEU 57 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.63 1whaA7 LEU 57 HD23 -0.35 -0.02 -0.05 -0.04 0.89 0.43 1whaA7 GLN 58 H -0.06 0.21 0.08 -0.55 8.47 8.15 1whaA7 GLN 58 HA 0.01 0.13 0.64 -0.75 4.36 4.39 1whaA7 GLN 58 HB2 0.02 0.06 -0.06 -0.04 2.15 2.13 1whaA7 GLN 58 HB3 -0.00 0.12 -0.23 -0.04 2.02 1.86 1whaA7 GLN 58 HG2 -0.02 -0.07 -0.12 -0.04 2.40 2.15 1whaA7 GLN 58 HG3 0.01 -0.05 -0.26 -0.04 2.39 2.05 1whaA7 GLN 58 HE21 -0.04 -0.03 -0.14 -0.04 6.97 6.72 1whaA7 GLN 58 HE22 -0.02 0.04 -0.10 -0.04 7.69 7.58 1whaA7 VAL 59 H 0.04 0.15 -0.01 -0.55 8.24 7.87 1whaA7 VAL 59 HA 0.03 0.04 0.26 -0.75 4.13 3.72 1whaA7 VAL 59 HB 0.07 -0.04 0.12 -0.04 2.12 2.24 1whaA7 VAL 59 HG13 0.16 0.10 -0.07 -0.04 0.97 1.11 1whaA7 VAL 59 HG23 0.07 -0.05 -0.39 -0.04 0.95 0.54 1whaA7 GLY 60 H 0.02 0.09 0.36 -0.55 8.43 8.35 1whaA7 GLY 60 HA2 0.19 0.02 0.30 -0.51 4.01 4.02 1whaA7 GLY 60 HA3 0.12 0.13 0.56 -0.51 4.01 4.31 1whaA7 ASP 61 H 0.04 0.41 0.18 -0.55 8.40 8.48 1whaA7 ASP 61 HA 0.08 0.10 0.47 -0.75 4.63 4.53 1whaA7 ASP 61 HB2 -0.04 -0.06 0.15 -0.04 2.71 2.72 1whaA7 ASP 61 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 1whaA7 ARG 62 H 0.05 0.18 0.34 -0.55 8.46 8.48 1whaA7 ARG 62 HA -0.39 0.31 0.98 -0.75 4.34 4.48 1whaA7 ARG 62 HB2 -0.27 0.05 0.10 -0.04 1.90 1.74 1whaA7 ARG 62 HB3 -0.09 -0.06 0.22 -0.04 1.80 1.83 1whaA7 ARG 62 HG2 -0.37 0.06 -0.26 -0.04 1.67 1.06 1whaA7 ARG 62 HG3 -1.14 -0.11 0.02 -0.04 1.67 0.40 1whaA7 ARG 62 HD2 -0.09 -0.03 -0.02 -0.04 3.22 3.03 1whaA7 ARG 62 HD3 -0.16 -0.00 -0.07 -0.04 3.22 2.95 1whaA7 VAL 63 H -0.26 0.73 0.33 -0.55 8.24 8.48 1whaA7 VAL 63 HA -0.08 0.23 0.74 -0.75 4.13 4.27 1whaA7 VAL 63 HB -0.08 -0.01 0.11 -0.04 2.12 2.10 1whaA7 VAL 63 HG13 -0.02 -0.05 -0.13 -0.04 0.97 0.73 1whaA7 VAL 63 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 1whaA7 LEU 64 H -0.06 0.69 0.36 -0.55 8.37 8.81 1whaA7 LEU 64 HA -0.07 0.03 0.48 -0.75 4.35 4.03 1whaA7 LEU 64 HB2 -0.03 -0.03 0.14 -0.04 1.64 1.67 1whaA7 LEU 64 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.57 1whaA7 LEU 64 HG -0.05 0.16 0.06 -0.04 1.64 1.77 1whaA7 LEU 64 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.75 1whaA7 LEU 64 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1whaA7 SER 65 H -0.03 0.18 0.15 -0.55 8.46 8.21 1whaA7 SER 65 HA -0.02 0.20 0.92 -0.75 4.49 4.83 1whaA7 SER 65 HB2 -0.01 0.02 -0.23 -0.04 3.95 3.69 1whaA7 SER 65 HB3 -0.02 -0.00 -0.28 -0.04 3.93 3.58 1whaA7 ILE 66 H 0.00 0.62 0.21 -0.55 8.25 8.54 1whaA7 ILE 66 HA 0.01 0.26 1.00 -0.75 4.18 4.70 1whaA7 ILE 66 HB 0.02 -0.00 0.11 -0.04 1.89 1.97 1whaA7 ILE 66 HG12 0.02 0.04 -0.08 -0.04 1.49 1.43 1whaA7 ILE 66 HG13 -0.00 -0.12 -0.63 -0.04 1.21 0.41 1whaA7 ILE 66 HG23 0.03 0.02 -0.20 -0.04 0.93 0.73 1whaA7 ILE 66 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1whaA7 ASN 67 H 0.01 0.51 0.15 -0.55 8.53 8.65 1whaA7 ASN 67 HA 0.01 -0.06 0.37 -0.75 4.76 4.33 1whaA7 ASN 67 HB2 0.01 0.03 -0.18 -0.04 2.88 2.70 1whaA7 ASN 67 HB3 0.01 0.16 0.30 -0.04 2.79 3.22 1whaA7 ASN 67 HD21 0.01 -0.37 0.16 -0.04 7.03 6.79 1whaA7 ASN 67 HD22 0.01 0.06 0.05 -0.04 7.74 7.81 1whaA7 GLY 68 H 0.00 -0.00 -0.25 -0.55 8.43 7.63 1whaA7 GLY 68 HA2 -0.00 -0.01 0.18 -0.51 4.01 3.66 1whaA7 GLY 68 HA3 0.00 0.19 0.56 -0.51 4.01 4.25 1whaA7 VAL 69 H 0.00 -0.04 -0.40 -0.55 8.24 7.25 1whaA7 VAL 69 HA 0.01 0.20 0.91 -0.75 4.13 4.50 1whaA7 VAL 69 HB 0.02 0.13 0.05 -0.04 2.12 2.28 1whaA7 VAL 69 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.81 1whaA7 VAL 69 HG23 0.02 0.05 -0.19 -0.04 0.95 0.79 1whaA7 ASP 70 H -0.00 0.21 0.11 -0.55 8.40 8.17 1whaA7 ASP 70 HA -0.02 0.09 0.61 -0.75 4.63 4.56 1whaA7 ASP 70 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 1whaA7 ASP 70 HB3 -0.02 0.03 0.19 -0.04 2.70 2.85 1whaA7 VAL 71 H -0.03 0.57 0.48 -0.55 8.24 8.70 1whaA7 VAL 71 HA -0.07 0.12 0.85 -0.75 4.13 4.27 1whaA7 VAL 71 HB -0.02 -0.05 0.06 -0.04 2.12 2.06 1whaA7 VAL 71 HG13 0.02 -0.00 -0.35 -0.04 0.97 0.61 1whaA7 VAL 71 HG23 -0.03 0.04 -0.29 -0.04 0.95 0.63 1whaA7 THR 72 H -0.05 0.10 0.23 -0.55 8.28 8.02 1whaA7 THR 72 HA -0.08 0.11 0.45 -0.75 4.39 4.12 1whaA7 THR 72 HB -0.03 0.04 -0.01 -0.04 4.32 4.28 1whaA7 THR 72 HG23 -0.04 0.04 0.15 -0.04 1.22 1.33 1whaA7 GLU 73 H -0.04 0.01 -0.23 -0.55 8.60 7.79 1whaA7 GLU 73 HA -0.01 0.47 0.90 -0.75 4.29 4.90 1whaA7 GLU 73 HB2 -0.03 -0.06 0.01 -0.04 2.09 1.97 1whaA7 GLU 73 HB3 -0.01 0.01 0.16 -0.04 1.99 2.11 1whaA7 GLU 73 HG2 -0.00 0.11 -0.17 -0.04 2.34 2.24 1whaA7 GLU 73 HG3 -0.01 -0.08 -0.10 -0.04 2.34 2.10 1whaA7 ALA 74 H -0.06 0.27 -0.61 -0.55 8.40 7.46 1whaA7 ALA 74 HA -0.16 0.03 0.44 -0.75 4.34 3.90 1whaA7 ALA 74 HB3 -0.15 0.05 0.12 -0.04 1.41 1.38 1whaA7 ARG 75 H -0.07 0.10 0.18 -0.55 8.46 8.12 1whaA7 ARG 75 HA 0.06 0.06 0.65 -0.75 4.34 4.35 1whaA7 ARG 75 HB2 0.13 -0.09 0.10 -0.04 1.90 2.00 1whaA7 ARG 75 HB3 0.08 -0.08 0.16 -0.04 1.80 1.92 1whaA7 ARG 75 HG2 0.04 0.08 0.08 -0.04 1.67 1.82 1whaA7 ARG 75 HG3 0.00 0.04 0.12 -0.04 1.67 1.80 1whaA7 ARG 75 HD2 0.05 0.09 0.04 -0.04 3.22 3.36 1whaA7 ARG 75 HD3 0.13 -0.03 0.05 -0.04 3.22 3.33 1whaA7 HIS 76 H 0.16 -0.06 0.21 -0.55 8.41 8.18 1whaA7 HIS 76 HA 0.03 0.17 0.31 -0.75 4.63 4.39 1whaA7 HIS 76 HB2 0.03 -0.08 -0.09 -0.04 3.26 3.08 1whaA7 HIS 76 HB3 0.03 -0.00 0.02 -0.04 3.20 3.20 1whaA7 HIS 76 HD2 0.01 0.05 -0.13 -0.04 6.97 6.85 1whaA7 HIS 76 HE1 0.03 0.17 -0.28 -0.04 7.75 7.63 1whaA7 ASP 77 H 0.15 0.11 -0.05 -0.55 8.40 8.06 1whaA7 ASP 77 HA 0.00 0.10 0.33 -0.75 4.63 4.31 1whaA7 ASP 77 HB2 0.06 -0.05 0.04 -0.04 2.71 2.72 1whaA7 ASP 77 HB3 0.02 0.09 -0.02 -0.04 2.70 2.75 1whaA7 HIS 78 H 0.13 -0.06 -0.58 -0.55 8.41 7.36 1whaA7 HIS 78 HA -0.01 0.08 0.37 -0.75 4.63 4.32 1whaA7 HIS 78 HB2 0.01 -0.10 0.11 -0.04 3.26 3.24 1whaA7 HIS 78 HB3 -0.00 0.11 0.13 -0.04 3.20 3.39 1whaA7 HIS 78 HD2 -0.01 0.03 -0.27 -0.04 6.97 6.68 1whaA7 HIS 78 HE1 -0.00 0.02 0.00 -0.04 7.75 7.73 1whaA7 ALA 79 H 0.09 0.73 -0.04 -0.55 8.40 8.63 1whaA7 ALA 79 HA 0.06 0.04 0.33 -0.75 4.34 4.02 1whaA7 ALA 79 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 1whaA7 VAL 80 H -0.08 0.50 -0.33 -0.55 8.24 7.79 1whaA7 VAL 80 HA -0.10 -0.01 0.45 -0.75 4.13 3.72 1whaA7 VAL 80 HB -0.08 0.15 0.12 -0.04 2.12 2.26 1whaA7 VAL 80 HG13 -0.07 -0.05 -0.06 -0.04 0.97 0.75 1whaA7 VAL 80 HG23 -0.26 0.02 -0.10 -0.04 0.95 0.57 1whaA7 SER 81 H -0.05 0.58 -0.13 -0.55 8.46 8.31 1whaA7 SER 81 HA -0.05 -0.01 0.26 -0.75 4.49 3.93 1whaA7 SER 81 HB2 -0.11 0.05 0.17 -0.04 3.95 4.02 1whaA7 SER 81 HB3 -0.11 0.09 0.01 -0.04 3.93 3.88 1whaA7 LEU 82 H -0.02 0.21 -0.91 -0.55 8.37 7.10 1whaA7 LEU 82 HA -0.01 0.11 0.72 -0.75 4.35 4.41 1whaA7 LEU 82 HB2 0.01 0.11 0.04 -0.04 1.64 1.76 1whaA7 LEU 82 HB3 0.01 0.00 0.02 -0.04 1.64 1.63 1whaA7 LEU 82 HG 0.01 0.02 -0.09 -0.04 1.64 1.54 1whaA7 LEU 82 HD13 0.05 0.03 -0.02 -0.04 0.93 0.95 1whaA7 LEU 82 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 1whaA7 LEU 83 H -0.03 0.21 0.06 -0.55 8.37 8.06 1whaA7 LEU 83 HA -0.00 0.07 0.55 -0.75 4.35 4.22 1whaA7 LEU 83 HB2 -0.09 -0.05 0.25 -0.04 1.64 1.71 1whaA7 LEU 83 HB3 -0.12 -0.04 -0.01 -0.04 1.64 1.43 1whaA7 LEU 83 HG -0.00 0.12 -0.02 -0.04 1.64 1.70 1whaA7 LEU 83 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.64 1whaA7 LEU 83 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.91 1whaA7 THR 84 H -0.06 0.57 0.11 -0.55 8.28 8.36 1whaA7 THR 84 HA -0.05 0.08 0.55 -0.75 4.39 4.21 1whaA7 THR 84 HB -0.04 0.02 0.11 -0.04 4.32 4.36 1whaA7 THR 84 HG23 -0.08 -0.04 -0.01 -0.04 1.22 1.05 1whaA7 ALA 85 H -0.03 0.03 -1.17 -0.55 8.40 6.69 1whaA7 ALA 85 HA -0.02 0.03 0.27 -0.75 4.34 3.87 1whaA7 ALA 85 HB3 -0.02 0.10 0.06 -0.04 1.41 1.51 1whaA7 ALA 86 H -0.02 0.11 0.08 -0.55 8.40 8.03 1whaA7 ALA 86 HA -0.01 0.19 0.55 -0.75 4.34 4.31 1whaA7 ALA 86 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.50 1whaA7 SER 87 H -0.01 0.29 -0.93 -0.55 8.46 7.27 1whaA7 SER 87 HA -0.00 0.18 0.92 -0.75 4.49 4.83 1whaA7 SER 87 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.90 1whaA7 SER 87 HB3 0.00 0.09 -0.01 -0.04 3.93 3.97 1whaA7 PRO 88 HA 0.00 0.20 0.45 -0.51 4.44 4.59 1whaA7 PRO 88 HB2 0.00 -0.00 0.00 -0.04 2.28 2.25 1whaA7 PRO 88 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1whaA7 PRO 88 HG2 0.00 -0.04 0.14 -0.04 2.03 2.09 1whaA7 PRO 88 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1whaA7 PRO 88 HD2 0.00 0.09 0.26 -0.04 3.68 3.99 1whaA7 PRO 88 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1whaA7 THR 89 H 0.01 0.10 0.01 -0.55 8.28 7.85 1whaA7 THR 89 HA 0.01 0.35 0.93 -0.75 4.39 4.92 1whaA7 THR 89 HB 0.01 -0.04 -0.05 -0.04 4.32 4.19 1whaA7 THR 89 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.06 1whaA7 ILE 90 H 0.02 0.27 0.19 -0.55 8.25 8.19 1whaA7 ILE 90 HA 0.02 0.12 0.85 -0.75 4.18 4.41 1whaA7 ILE 90 HB 0.06 -0.10 0.13 -0.04 1.89 1.94 1whaA7 ILE 90 HG12 0.01 0.11 -0.13 -0.04 1.49 1.45 1whaA7 ILE 90 HG13 0.02 -0.09 -0.69 -0.04 1.21 0.41 1whaA7 ILE 90 HG23 0.05 0.03 -0.12 -0.04 0.93 0.84 1whaA7 ILE 90 HD13 0.01 -0.05 0.09 -0.04 0.88 0.89 1whaA7 ALA 91 H 0.01 0.14 0.14 -0.55 8.40 8.15 1whaA7 ALA 91 HA 0.01 0.30 0.73 -0.75 4.34 4.62 1whaA7 ALA 91 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 1whaA7 LEU 92 H -0.01 0.24 0.38 -0.55 8.37 8.44 1whaA7 LEU 92 HA -0.00 0.21 1.05 -0.75 4.35 4.85 1whaA7 LEU 92 HB2 -0.06 -0.03 0.09 -0.04 1.64 1.60 1whaA7 LEU 92 HB3 -0.04 0.01 0.02 -0.04 1.64 1.60 1whaA7 LEU 92 HG 0.02 0.16 -0.27 -0.04 1.64 1.51 1whaA7 LEU 92 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.76 1whaA7 LEU 92 HD23 0.10 0.04 -0.16 -0.04 0.89 0.82 1whaA7 LEU 93 H -0.02 0.48 0.26 -0.55 8.37 8.54 1whaA7 LEU 93 HA -0.01 0.37 1.08 -0.75 4.35 5.03 1whaA7 LEU 93 HB2 -0.01 -0.06 0.07 -0.04 1.64 1.60 1whaA7 LEU 93 HB3 -0.02 -0.24 0.29 -0.04 1.64 1.63 1whaA7 LEU 93 HG -0.01 0.03 -0.01 -0.04 1.64 1.60 1whaA7 LEU 93 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1whaA7 LEU 93 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.82 1whaA7 LEU 94 H 0.01 0.45 0.25 -0.55 8.37 8.53 1whaA7 LEU 94 HA -0.03 0.31 0.81 -0.75 4.35 4.68 1whaA7 LEU 94 HB2 0.03 0.02 0.08 -0.04 1.64 1.72 1whaA7 LEU 94 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.54 1whaA7 LEU 94 HG -0.06 -0.02 -0.17 -0.04 1.64 1.34 1whaA7 LEU 94 HD13 -0.10 -0.00 0.03 -0.04 0.93 0.81 1whaA7 LEU 94 HD23 -0.09 -0.01 -0.24 -0.04 0.89 0.51 1whaA7 GLU 95 H 0.01 0.25 0.26 -0.55 8.60 8.58 1whaA7 GLU 95 HA 0.04 0.17 0.98 -0.75 4.29 4.72 1whaA7 GLU 95 HB2 0.00 0.00 -0.01 -0.04 2.09 2.04 1whaA7 GLU 95 HB3 0.01 -0.00 0.23 -0.04 1.99 2.18 1whaA7 GLU 95 HG2 0.04 -0.03 -0.19 -0.04 2.34 2.12 1whaA7 GLU 95 HG3 0.02 0.03 -0.14 -0.04 2.34 2.21 1whaA7 ARG 96 H 0.10 0.48 0.11 -0.55 8.46 8.59 1whaA7 ARG 96 HA 0.06 0.13 0.83 -0.75 4.34 4.61 1whaA7 ARG 96 HB2 0.06 -0.02 0.00 -0.04 1.90 1.90 1whaA7 ARG 96 HB3 0.17 0.16 0.15 -0.04 1.80 2.24 1whaA7 ARG 96 HG2 0.06 0.01 -0.36 -0.04 1.67 1.34 1whaA7 ARG 96 HG3 0.04 -0.05 0.01 -0.04 1.67 1.63 1whaA7 ARG 96 HD2 0.01 0.03 -0.08 -0.04 3.22 3.13 1whaA7 ARG 96 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.07 1whaA7 GLU 97 H 0.05 0.19 0.13 -0.55 8.60 8.43 1whaA7 GLU 97 HA 0.04 0.05 0.72 -0.75 4.29 4.34 1whaA7 GLU 97 HB2 0.04 0.02 0.16 -0.04 2.09 2.26 1whaA7 GLU 97 HB3 0.03 0.02 -0.06 -0.04 1.99 1.94 1whaA7 GLU 97 HG2 0.04 0.03 -0.02 -0.04 2.34 2.34 1whaA7 GLU 97 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.28 1whaA7 ALA 98 H 0.03 0.13 0.05 -0.55 8.40 8.06 1whaA7 ALA 98 HA 0.03 0.16 0.79 -0.75 4.34 4.55 1whaA7 ALA 98 HB3 0.02 -0.00 -0.03 -0.04 1.41 1.36 1whaA7 GLY 99 H 0.02 0.19 -0.10 -0.55 8.43 8.00 1whaA7 GLY 99 HA2 0.01 0.24 0.84 -0.51 4.01 4.59 1whaA7 GLY 99 HA3 0.01 -0.04 0.30 -0.51 4.01 3.78 1whaA7 SER 100 H 0.01 0.19 0.14 -0.55 8.46 8.25 1whaA7 SER 100 HA 0.01 0.20 0.84 -0.75 4.49 4.78 1whaA7 SER 100 HB2 0.01 0.01 -0.15 -0.04 3.95 3.77 1whaA7 SER 100 HB3 0.01 -0.02 0.04 -0.04 3.93 3.91 1whaA7 GLY 101 H 0.01 0.25 0.16 -0.55 8.43 8.29 1whaA7 GLY 101 HA2 0.00 -0.02 0.28 -0.51 4.01 3.77 1whaA7 GLY 101 HA3 0.01 0.18 0.80 -0.51 4.01 4.49 1whaA7 PRO 102 HA 0.00 0.07 0.43 -0.51 4.44 4.43 1whaA7 PRO 102 HB2 0.00 0.08 -0.04 -0.04 2.28 2.28 1whaA7 PRO 102 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 1whaA7 PRO 102 HG2 0.00 0.04 -0.06 -0.04 2.03 1.97 1whaA7 PRO 102 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1whaA7 PRO 102 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 1whaA7 PRO 102 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 1whaA7 SER 103 H 0.00 0.11 0.13 -0.55 8.46 8.16 1whaA7 SER 103 HA 0.01 0.12 0.57 -0.75 4.49 4.44 1whaA7 SER 103 HB2 0.00 -0.03 0.20 -0.04 3.95 4.08 1whaA7 SER 103 HB3 0.01 0.07 0.02 -0.04 3.93 3.99 1whaA7 SER 104 H 0.01 0.25 0.08 -0.55 8.46 8.25 1whaA7 SER 104 HA 0.01 0.16 0.66 -0.75 4.49 4.56 1whaA7 SER 104 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 1whaA7 SER 104 HB3 0.01 -0.01 0.19 -0.04 3.93 4.09 1whaA7 GLY 105 H 0.01 0.23 -0.72 -0.55 8.43 7.40 1whaA7 GLY 105 HA2 0.01 0.12 0.18 -0.51 4.01 3.81 1whaA7 GLY 105 HA3 0.01 0.09 0.13 -0.51 4.01 3.73