============================================================================= 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 8.032 2.580 -4.724 -99.200 -91.000 PHE 22 1.000 2.704 4.624 5.045 -99.200 -91.000 TYR 33 0.840 3.521 16.352 3.190 -99.200 -91.000 PHE 41 1.000 1.673 15.289 -1.673 -99.200 -91.000 HIS 52 0.900 14.354 2.520 8.464 -99.200 -91.000 HIS 76 0.900 -5.171 12.309 6.295 -99.200 -91.000 HIS 78 0.900 -12.889 7.828 -0.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whaA18 GLY 1 HA2 -0.00 -0.06 0.14 -0.51 4.01 3.58 1whaA18 GLY 1 HA3 -0.00 -0.09 0.17 -0.51 4.01 3.58 1whaA18 SER 2 H -0.00 0.02 0.09 -0.55 8.46 8.02 1whaA18 SER 2 HA -0.00 0.12 0.45 -0.75 4.49 4.31 1whaA18 SER 2 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 1whaA18 SER 2 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 1whaA18 SER 3 H 0.00 -0.04 -0.02 -0.55 8.46 7.85 1whaA18 SER 3 HA 0.00 0.06 0.43 -0.75 4.49 4.24 1whaA18 SER 3 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 1whaA18 SER 3 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 1whaA18 GLY 4 H 0.00 0.14 0.12 -0.55 8.43 8.14 1whaA18 GLY 4 HA2 0.00 -0.03 0.27 -0.51 4.01 3.74 1whaA18 GLY 4 HA3 0.00 0.22 0.72 -0.51 4.01 4.44 1whaA18 SER 5 H 0.00 0.29 0.17 -0.55 8.46 8.38 1whaA18 SER 5 HA 0.01 0.11 0.95 -0.75 4.49 4.80 1whaA18 SER 5 HB2 0.01 -0.08 0.13 -0.04 3.95 3.97 1whaA18 SER 5 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.85 1whaA18 SER 6 H 0.01 0.02 0.17 -0.55 8.46 8.12 1whaA18 SER 6 HA 0.01 0.06 0.43 -0.75 4.49 4.24 1whaA18 SER 6 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 1whaA18 SER 6 HB3 0.02 0.09 0.16 -0.04 3.93 4.16 1whaA18 GLY 7 H 0.02 0.38 0.28 -0.55 8.43 8.56 1whaA18 GLY 7 HA2 0.01 0.03 0.62 -0.51 4.01 4.17 1whaA18 GLY 7 HA3 0.02 0.12 0.35 -0.51 4.01 3.99 1whaA18 ARG 8 H 0.01 0.15 0.20 -0.55 8.46 8.27 1whaA18 ARG 8 HA 0.03 0.28 1.15 -0.75 4.34 5.03 1whaA18 ARG 8 HB2 -0.03 -0.04 0.02 -0.04 1.90 1.81 1whaA18 ARG 8 HB3 -0.07 0.12 0.04 -0.04 1.80 1.85 1whaA18 ARG 8 HG2 -0.03 -0.03 -0.12 -0.04 1.67 1.45 1whaA18 ARG 8 HG3 -0.01 -0.09 -0.19 -0.04 1.67 1.34 1whaA18 ARG 8 HD2 -0.00 0.00 -0.08 -0.04 3.22 3.09 1whaA18 ARG 8 HD3 -0.00 0.00 0.08 -0.04 3.22 3.25 1whaA18 HIS 9 H -0.19 0.32 0.31 -0.55 8.41 8.31 1whaA18 HIS 9 HA -0.02 0.21 0.90 -0.75 4.63 4.97 1whaA18 HIS 9 HB2 -0.02 -0.02 0.16 -0.04 3.26 3.34 1whaA18 HIS 9 HB3 -0.02 0.07 -0.11 -0.04 3.20 3.10 1whaA18 HIS 9 HD2 -0.03 0.06 -0.08 -0.04 6.97 6.89 1whaA18 HIS 9 HE1 -0.07 -0.06 -0.23 -0.04 7.75 7.34 1whaA18 VAL 10 H 0.12 0.19 0.20 -0.55 8.24 8.21 1whaA18 VAL 10 HA -0.09 0.43 1.13 -0.75 4.13 4.84 1whaA18 VAL 10 HB -0.01 0.02 0.03 -0.04 2.12 2.12 1whaA18 VAL 10 HG13 0.03 0.01 0.11 -0.04 0.97 1.08 1whaA18 VAL 10 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 1whaA18 ALA 11 H -0.07 0.29 0.28 -0.55 8.40 8.35 1whaA18 ALA 11 HA 0.03 0.21 0.98 -0.75 4.34 4.81 1whaA18 ALA 11 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 1whaA18 CYS 12 H 0.01 0.23 0.12 -0.55 8.50 8.31 1whaA18 CYS 12 HA 0.01 0.37 0.98 -0.75 4.58 5.18 1whaA18 CYS 12 HB2 0.01 -0.00 -0.02 -0.04 2.97 2.91 1whaA18 CYS 12 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.85 1whaA18 LEU 13 H 0.03 0.36 0.25 -0.55 8.37 8.47 1whaA18 LEU 13 HA 0.03 0.15 0.87 -0.75 4.35 4.65 1whaA18 LEU 13 HB2 0.11 0.04 -0.03 -0.04 1.64 1.72 1whaA18 LEU 13 HB3 0.09 -0.02 -0.03 -0.04 1.64 1.64 1whaA18 LEU 13 HG 0.02 -0.03 -0.61 -0.04 1.64 0.97 1whaA18 LEU 13 HD13 0.09 -0.04 -0.14 -0.04 0.93 0.80 1whaA18 LEU 13 HD23 0.02 -0.02 -0.34 -0.04 0.89 0.50 1whaA18 ALA 14 H 0.03 0.10 0.14 -0.55 8.40 8.13 1whaA18 ALA 14 HA 0.02 0.33 0.70 -0.75 4.34 4.64 1whaA18 ALA 14 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1whaA18 ARG 15 H 0.02 0.53 0.33 -0.55 8.46 8.79 1whaA18 ARG 15 HA 0.02 -0.08 0.55 -0.75 4.34 4.07 1whaA18 ARG 15 HB2 0.01 0.02 0.08 -0.04 1.90 1.98 1whaA18 ARG 15 HB3 0.01 0.18 0.19 -0.04 1.80 2.14 1whaA18 ARG 15 HG2 -0.00 -0.16 -0.23 -0.04 1.67 1.23 1whaA18 ARG 15 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 1whaA18 ARG 15 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.09 1whaA18 ARG 15 HD3 -0.01 0.12 0.01 -0.04 3.22 3.30 1whaA18 SER 16 H 0.00 0.12 0.16 -0.55 8.46 8.20 1whaA18 SER 16 HA 0.00 0.21 0.80 -0.75 4.49 4.75 1whaA18 SER 16 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1whaA18 SER 16 HB3 0.01 0.17 -0.23 -0.04 3.93 3.84 1whaA18 GLU 17 H -0.00 0.23 0.11 -0.55 8.60 8.40 1whaA18 GLU 17 HA -0.01 0.12 0.34 -0.75 4.29 4.00 1whaA18 GLU 17 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 1whaA18 GLU 17 HB3 -0.00 0.04 0.12 -0.04 1.99 2.10 1whaA18 GLU 17 HG2 -0.00 -0.13 0.02 -0.04 2.34 2.19 1whaA18 GLU 17 HG3 -0.00 0.04 -0.21 -0.04 2.34 2.13 1whaA18 ARG 18 H -0.00 -0.05 -0.67 -0.55 8.46 7.19 1whaA18 ARG 18 HA -0.00 0.11 0.47 -0.75 4.34 4.16 1whaA18 ARG 18 HB2 0.00 -0.03 -0.04 -0.04 1.90 1.80 1whaA18 ARG 18 HB3 0.00 0.04 -0.02 -0.04 1.80 1.79 1whaA18 ARG 18 HG2 0.00 0.03 -0.01 -0.04 1.67 1.66 1whaA18 ARG 18 HG3 0.00 -0.08 -0.05 -0.04 1.67 1.50 1whaA18 ARG 18 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1whaA18 ARG 18 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1whaA18 GLY 19 H -0.01 0.40 -0.31 -0.55 8.43 7.97 1whaA18 GLY 19 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.75 1whaA18 GLY 19 HA3 -0.01 0.20 0.83 -0.51 4.01 4.52 1whaA18 LEU 20 H -0.03 0.21 0.12 -0.55 8.37 8.12 1whaA18 LEU 20 HA 0.02 0.09 0.42 -0.75 4.35 4.13 1whaA18 LEU 20 HB2 -0.09 -0.00 0.10 -0.04 1.64 1.61 1whaA18 LEU 20 HB3 0.03 -0.07 -0.06 -0.04 1.64 1.51 1whaA18 LEU 20 HG -0.01 -0.10 0.13 -0.04 1.64 1.63 1whaA18 LEU 20 HD13 -0.05 0.04 -0.04 -0.04 0.93 0.84 1whaA18 LEU 20 HD23 0.07 0.03 -0.19 -0.04 0.89 0.75 1whaA18 GLY 21 H -0.04 0.14 -0.40 -0.55 8.43 7.58 1whaA18 GLY 21 HA2 0.03 0.12 0.28 -0.51 4.01 3.93 1whaA18 GLY 21 HA3 0.10 -0.02 0.84 -0.51 4.01 4.42 1whaA18 PHE 22 H 0.31 0.12 0.00 -0.55 8.34 8.23 1whaA18 PHE 22 HA 0.03 0.00 0.53 -0.75 4.62 4.42 1whaA18 PHE 22 HB2 0.03 0.21 0.23 -0.04 3.15 3.57 1whaA18 PHE 22 HB3 0.03 -0.16 0.14 -0.04 3.06 3.03 1whaA18 PHE 22 HD2 0.01 0.07 -0.07 -0.04 7.28 7.24 1whaA18 PHE 22 HE2 -0.02 0.02 -0.17 -0.04 7.38 7.17 1whaA18 PHE 22 HZ -0.03 0.02 -0.15 -0.04 7.32 7.12 1whaA18 SER 23 H 0.10 0.51 0.18 -0.55 8.46 8.71 1whaA18 SER 23 HA -0.29 0.20 0.84 -0.75 4.49 4.49 1whaA18 SER 23 HB2 -0.02 0.04 -0.06 -0.04 3.95 3.87 1whaA18 SER 23 HB3 0.03 -0.05 -0.03 -0.04 3.93 3.84 1whaA18 ILE 24 H -0.04 0.20 0.16 -0.55 8.25 8.02 1whaA18 ILE 24 HA 0.06 0.17 0.91 -0.75 4.18 4.56 1whaA18 ILE 24 HB -0.00 0.01 -0.06 -0.04 1.89 1.80 1whaA18 ILE 24 HG12 -0.18 -0.00 -0.03 -0.04 1.49 1.23 1whaA18 ILE 24 HG13 0.03 0.01 -0.22 -0.04 1.21 1.00 1whaA18 ILE 24 HG23 -0.03 0.03 -0.27 -0.04 0.93 0.62 1whaA18 ILE 24 HD13 -0.60 -0.00 -0.14 -0.04 0.88 0.09 1whaA18 ALA 25 H 0.03 0.42 0.22 -0.55 8.40 8.51 1whaA18 ALA 25 HA 0.17 0.09 0.76 -0.75 4.34 4.61 1whaA18 ALA 25 HB3 0.09 0.04 -0.01 -0.04 1.41 1.49 1whaA18 GLY 26 H 0.03 0.18 0.19 -0.55 8.43 8.28 1whaA18 GLY 26 HA2 0.20 -0.06 0.61 -0.51 4.01 4.25 1whaA18 GLY 26 HA3 0.26 0.26 1.12 -0.51 4.01 5.13 1whaA18 GLY 27 H 0.17 0.57 0.21 -0.55 8.43 8.84 1whaA18 GLY 27 HA2 0.11 0.34 0.31 -0.51 4.01 4.25 1whaA18 GLY 27 HA3 0.23 -0.26 0.39 -0.51 4.01 3.86 1whaA18 LYS 28 H 0.09 -0.23 0.30 -0.55 8.42 8.02 1whaA18 LYS 28 HA 0.05 0.24 1.00 -0.75 4.32 4.85 1whaA18 LYS 28 HB2 0.04 -0.12 0.16 -0.04 1.87 1.91 1whaA18 LYS 28 HB3 0.03 0.04 0.03 -0.04 1.79 1.85 1whaA18 LYS 28 HG2 0.04 0.09 -0.09 -0.04 1.46 1.46 1whaA18 LYS 28 HG3 0.03 0.12 -0.27 -0.04 1.46 1.29 1whaA18 LYS 28 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1whaA18 LYS 28 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1whaA18 LYS 28 HE2 -0.00 0.28 -0.02 -0.04 2.99 3.21 1whaA18 LYS 28 HE3 0.01 -0.13 -0.02 -0.04 2.99 2.81 1whaA18 GLY 29 H 0.03 0.26 0.05 -0.55 8.43 8.23 1whaA18 GLY 29 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1whaA18 GLY 29 HA3 0.02 0.19 0.91 -0.51 4.01 4.63 1whaA18 SER 30 H 0.00 0.03 -0.24 -0.55 8.46 7.70 1whaA18 SER 30 HA -0.04 0.17 0.72 -0.75 4.49 4.59 1whaA18 SER 30 HB2 -0.13 -0.16 0.05 -0.04 3.95 3.66 1whaA18 SER 30 HB3 -0.24 0.14 0.21 -0.04 3.93 4.00 1whaA18 THR 31 H -0.04 0.38 0.15 -0.55 8.28 8.22 1whaA18 THR 31 HA -0.00 0.10 0.40 -0.75 4.39 4.14 1whaA18 THR 31 HB -0.03 -0.12 -0.17 -0.04 4.32 3.96 1whaA18 THR 31 HG23 0.02 0.01 -0.27 -0.04 1.22 0.93 1whaA18 PRO 32 HA 0.09 0.23 0.54 -0.51 4.44 4.79 1whaA18 PRO 32 HB2 0.01 0.04 0.07 -0.04 2.28 2.36 1whaA18 PRO 32 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 1whaA18 PRO 32 HG2 -0.00 0.04 0.06 -0.04 2.03 2.08 1whaA18 PRO 32 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1whaA18 PRO 32 HD2 0.01 0.13 0.14 -0.04 3.68 3.91 1whaA18 PRO 32 HD3 0.01 0.10 0.10 -0.04 3.65 3.82 1whaA18 TYR 33 H 0.22 0.33 0.32 -0.55 8.29 8.61 1whaA18 TYR 33 HA 0.00 -0.00 0.20 -0.75 4.56 4.00 1whaA18 TYR 33 HB2 0.14 -0.08 -0.38 -0.04 3.06 2.71 1whaA18 TYR 33 HB3 0.10 -0.01 -0.06 -0.04 2.98 2.96 1whaA18 TYR 33 HD2 -0.35 -0.04 -0.13 -0.04 7.15 6.58 1whaA18 TYR 33 HE2 -0.07 -0.00 -0.07 -0.04 6.85 6.66 1whaA18 ARG 34 H 0.01 0.08 -0.82 -0.55 8.46 7.17 1whaA18 ARG 34 HA -0.22 0.12 0.67 -0.75 4.34 4.16 1whaA18 ARG 34 HB2 -0.26 -0.08 -0.16 -0.04 1.90 1.35 1whaA18 ARG 34 HB3 -0.19 0.04 -0.09 -0.04 1.80 1.52 1whaA18 ARG 34 HG2 -0.42 0.04 0.01 -0.04 1.67 1.26 1whaA18 ARG 34 HG3 -0.64 -0.02 -0.69 -0.04 1.67 0.28 1whaA18 ARG 34 HD2 -0.32 0.02 -0.10 -0.04 3.22 2.78 1whaA18 ARG 34 HD3 -0.65 -0.06 -0.14 -0.04 3.22 2.33 1whaA18 ALA 35 H -0.10 0.15 0.08 -0.55 8.40 7.99 1whaA18 ALA 35 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 1whaA18 ALA 35 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 1whaA18 GLY 36 H 0.00 0.10 0.26 -0.55 8.43 8.25 1whaA18 GLY 36 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1whaA18 GLY 36 HA3 0.01 0.12 0.57 -0.51 4.01 4.19 1whaA18 ASP 37 H 0.04 0.29 0.04 -0.55 8.40 8.22 1whaA18 ASP 37 HA 0.13 0.09 0.82 -0.75 4.63 4.92 1whaA18 ASP 37 HB2 -0.00 0.11 -0.13 -0.04 2.71 2.64 1whaA18 ASP 37 HB3 0.26 -0.08 -0.08 -0.04 2.70 2.76 1whaA18 ALA 38 H 0.12 0.18 0.10 -0.55 8.40 8.25 1whaA18 ALA 38 HA 0.11 0.21 0.78 -0.75 4.34 4.69 1whaA18 ALA 38 HB3 0.05 -0.01 0.03 -0.04 1.41 1.45 1whaA18 GLY 39 H 0.22 -0.10 -0.12 -0.55 8.43 7.88 1whaA18 GLY 39 HA2 -0.03 0.36 0.54 -0.51 4.01 4.37 1whaA18 GLY 39 HA3 -0.12 -0.05 0.44 -0.51 4.01 3.78 1whaA18 ILE 40 H -0.53 0.20 0.20 -0.55 8.25 7.57 1whaA18 ILE 40 HA 0.03 0.24 0.95 -0.75 4.18 4.65 1whaA18 ILE 40 HB -0.15 0.04 0.13 -0.04 1.89 1.87 1whaA18 ILE 40 HG12 0.09 -0.15 -0.08 -0.04 1.49 1.31 1whaA18 ILE 40 HG13 -0.03 0.12 -0.46 -0.04 1.21 0.80 1whaA18 ILE 40 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.69 1whaA18 ILE 40 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.67 1whaA18 PHE 41 H 0.11 0.76 0.36 -0.55 8.34 9.01 1whaA18 PHE 41 HA -0.11 0.27 1.03 -0.75 4.62 5.05 1whaA18 PHE 41 HB2 -0.97 -0.01 -0.11 -0.04 3.15 2.03 1whaA18 PHE 41 HB3 -0.11 0.23 -0.19 -0.04 3.06 2.96 1whaA18 PHE 41 HD2 0.03 0.19 -0.07 -0.04 7.28 7.38 1whaA18 PHE 41 HE2 0.09 0.01 -0.19 -0.04 7.38 7.24 1whaA18 PHE 41 HZ 0.07 -0.04 -0.07 -0.04 7.32 7.24 1whaA18 VAL 42 H 0.02 0.57 0.15 -0.55 8.24 8.42 1whaA18 VAL 42 HA 0.08 0.13 0.61 -0.75 4.13 4.20 1whaA18 VAL 42 HB 0.05 -0.12 0.10 -0.04 2.12 2.11 1whaA18 VAL 42 HG13 0.19 -0.07 -0.18 -0.04 0.97 0.87 1whaA18 VAL 42 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 1whaA18 SER 43 H 0.05 0.20 0.11 -0.55 8.46 8.27 1whaA18 SER 43 HA 0.24 0.21 0.79 -0.75 4.49 4.98 1whaA18 SER 43 HB2 0.29 0.03 0.05 -0.04 3.95 4.28 1whaA18 SER 43 HB3 0.14 0.04 -0.08 -0.04 3.93 3.98 1whaA18 ARG 44 H 0.12 0.17 0.05 -0.55 8.46 8.25 1whaA18 ARG 44 HA 0.10 0.18 0.60 -0.75 4.34 4.46 1whaA18 ARG 44 HB2 0.08 0.07 -0.32 -0.04 1.90 1.68 1whaA18 ARG 44 HB3 0.07 -0.10 -0.05 -0.04 1.80 1.68 1whaA18 ARG 44 HG2 0.05 0.02 -0.04 -0.04 1.67 1.65 1whaA18 ARG 44 HG3 0.06 -0.04 0.04 -0.04 1.67 1.69 1whaA18 ARG 44 HD2 0.05 -0.00 0.06 -0.04 3.22 3.28 1whaA18 ARG 44 HD3 0.07 0.15 0.20 -0.04 3.22 3.60 1whaA18 ILE 45 H 0.09 0.31 0.11 -0.55 8.25 8.21 1whaA18 ILE 45 HA 0.21 0.02 0.87 -0.75 4.18 4.53 1whaA18 ILE 45 HB 0.11 0.05 -0.05 -0.04 1.89 1.95 1whaA18 ILE 45 HG12 0.11 -0.01 -0.16 -0.04 1.49 1.38 1whaA18 ILE 45 HG13 0.12 -0.05 -0.61 -0.04 1.21 0.63 1whaA18 ILE 45 HG23 0.14 -0.00 -0.32 -0.04 0.93 0.71 1whaA18 ILE 45 HD13 0.04 0.02 -0.40 -0.04 0.88 0.50 1whaA18 ALA 46 H 0.17 0.01 -0.22 -0.55 8.40 7.82 1whaA18 ALA 46 HA 0.05 0.16 0.45 -0.75 4.34 4.24 1whaA18 ALA 46 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 1whaA18 GLU 47 H -0.01 0.23 0.22 -0.55 8.60 8.50 1whaA18 GLU 47 HA -0.26 0.04 0.54 -0.75 4.29 3.85 1whaA18 GLU 47 HB2 -0.10 0.06 0.13 -0.04 2.09 2.14 1whaA18 GLU 47 HB3 -0.08 0.02 0.17 -0.04 1.99 2.05 1whaA18 GLU 47 HG2 -0.22 0.03 -0.20 -0.04 2.34 1.91 1whaA18 GLU 47 HG3 -0.46 -0.01 0.02 -0.04 2.34 1.85 1whaA18 GLY 48 H -0.41 0.16 0.17 -0.55 8.43 7.80 1whaA18 GLY 48 HA2 0.02 0.05 0.35 -0.51 4.01 3.92 1whaA18 GLY 48 HA3 -0.04 0.14 0.55 -0.51 4.01 4.15 1whaA18 GLY 49 H 0.05 0.09 -0.70 -0.55 8.43 7.33 1whaA18 GLY 49 HA2 0.05 0.25 0.57 -0.51 4.01 4.36 1whaA18 GLY 49 HA3 0.06 -0.04 0.28 -0.51 4.01 3.80 1whaA18 ALA 50 H 0.07 0.25 0.20 -0.55 8.40 8.37 1whaA18 ALA 50 HA 0.05 0.18 0.56 -0.75 4.34 4.38 1whaA18 ALA 50 HB3 0.05 0.04 0.17 -0.04 1.41 1.63 1whaA18 ALA 51 H 0.11 0.07 0.03 -0.55 8.40 8.06 1whaA18 ALA 51 HA -0.00 0.12 0.34 -0.75 4.34 4.04 1whaA18 ALA 51 HB3 0.13 -0.02 0.07 -0.04 1.41 1.55 1whaA18 HIS 52 H 0.16 0.14 -0.11 -0.55 8.41 8.06 1whaA18 HIS 52 HA 0.01 0.13 0.24 -0.75 4.63 4.26 1whaA18 HIS 52 HB2 0.03 0.04 -0.08 -0.04 3.26 3.21 1whaA18 HIS 52 HB3 0.03 -0.11 0.17 -0.04 3.20 3.24 1whaA18 HIS 52 HD2 0.02 0.03 -0.04 -0.04 6.97 6.93 1whaA18 HIS 52 HE1 0.01 0.05 -0.05 -0.04 7.75 7.71 1whaA18 ARG 53 H 0.15 0.18 -0.41 -0.55 8.46 7.82 1whaA18 ARG 53 HA -0.06 -0.01 0.28 -0.75 4.34 3.79 1whaA18 ARG 53 HB2 0.05 0.13 0.14 -0.04 1.90 2.19 1whaA18 ARG 53 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.70 1whaA18 ARG 53 HG2 0.06 -0.06 0.02 -0.04 1.67 1.65 1whaA18 ARG 53 HG3 0.15 -0.10 -0.05 -0.04 1.67 1.63 1whaA18 ARG 53 HD2 0.06 0.16 -0.12 -0.04 3.22 3.27 1whaA18 ARG 53 HD3 0.04 -0.08 -0.02 -0.04 3.22 3.12 1whaA18 ALA 54 H -0.02 0.42 -0.33 -0.55 8.40 7.93 1whaA18 ALA 54 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 1whaA18 ALA 54 HB3 -0.03 0.00 0.14 -0.04 1.41 1.48 1whaA18 GLY 55 H -0.13 0.46 -0.37 -0.55 8.43 7.85 1whaA18 GLY 55 HA2 -0.16 0.05 0.35 -0.51 4.01 3.74 1whaA18 GLY 55 HA3 -0.10 0.12 0.76 -0.51 4.01 4.28 1whaA18 THR 56 H -0.10 0.32 -0.34 -0.55 8.28 7.60 1whaA18 THR 56 HA -0.13 0.07 0.30 -0.75 4.39 3.87 1whaA18 THR 56 HB -0.31 0.05 0.06 -0.04 4.32 4.09 1whaA18 THR 56 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.07 1whaA18 LEU 57 H -0.05 0.03 -0.31 -0.55 8.37 7.49 1whaA18 LEU 57 HA -0.02 -0.05 0.28 -0.75 4.35 3.80 1whaA18 LEU 57 HB2 -0.08 0.16 -0.05 -0.04 1.64 1.63 1whaA18 LEU 57 HB3 -0.14 -0.07 -0.20 -0.04 1.64 1.19 1whaA18 LEU 57 HG -0.06 -0.02 -0.07 -0.04 1.64 1.45 1whaA18 LEU 57 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.65 1whaA18 LEU 57 HD23 -0.45 -0.01 -0.10 -0.04 0.89 0.29 1whaA18 GLN 58 H -0.01 0.11 0.15 -0.55 8.47 8.18 1whaA18 GLN 58 HA 0.03 0.05 0.59 -0.75 4.36 4.28 1whaA18 GLN 58 HB2 0.03 -0.02 0.01 -0.04 2.15 2.14 1whaA18 GLN 58 HB3 0.00 0.24 -0.26 -0.04 2.02 1.96 1whaA18 GLN 58 HG2 0.03 -0.05 0.06 -0.04 2.40 2.40 1whaA18 GLN 58 HG3 0.04 0.01 -0.22 -0.04 2.39 2.18 1whaA18 GLN 58 HE21 -0.00 0.25 0.01 -0.04 6.97 7.18 1whaA18 GLN 58 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.58 1whaA18 VAL 59 H 0.06 0.12 -0.00 -0.55 8.24 7.88 1whaA18 VAL 59 HA 0.09 -0.04 0.22 -0.75 4.13 3.65 1whaA18 VAL 59 HB 0.09 -0.01 0.07 -0.04 2.12 2.22 1whaA18 VAL 59 HG13 0.16 0.07 -0.14 -0.04 0.97 1.02 1whaA18 VAL 59 HG23 0.10 -0.04 -0.33 -0.04 0.95 0.65 1whaA18 GLY 60 H 0.10 0.25 0.30 -0.55 8.43 8.53 1whaA18 GLY 60 HA2 0.26 -0.01 0.34 -0.51 4.01 4.10 1whaA18 GLY 60 HA3 0.14 0.21 0.90 -0.51 4.01 4.75 1whaA18 ASP 61 H 0.08 0.53 0.09 -0.55 8.40 8.55 1whaA18 ASP 61 HA 0.10 0.09 0.50 -0.75 4.63 4.56 1whaA18 ASP 61 HB2 -0.00 -0.12 0.08 -0.04 2.71 2.62 1whaA18 ASP 61 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 1whaA18 ARG 62 H 0.06 0.14 0.35 -0.55 8.46 8.46 1whaA18 ARG 62 HA -0.28 0.26 0.97 -0.75 4.34 4.54 1whaA18 ARG 62 HB2 -0.12 0.06 0.10 -0.04 1.90 1.90 1whaA18 ARG 62 HB3 -0.03 -0.06 0.20 -0.04 1.80 1.86 1whaA18 ARG 62 HG2 -0.28 0.01 -0.37 -0.04 1.67 0.99 1whaA18 ARG 62 HG3 -0.84 -0.03 0.06 -0.04 1.67 0.82 1whaA18 ARG 62 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.07 1whaA18 ARG 62 HD3 -0.14 -0.01 -0.05 -0.04 3.22 2.98 1whaA18 VAL 63 H -0.29 0.71 0.35 -0.55 8.24 8.45 1whaA18 VAL 63 HA -0.12 0.20 0.86 -0.75 4.13 4.33 1whaA18 VAL 63 HB -0.11 0.01 0.11 -0.04 2.12 2.09 1whaA18 VAL 63 HG13 -0.05 -0.04 -0.15 -0.04 0.97 0.68 1whaA18 VAL 63 HG23 -0.05 0.03 -0.14 -0.04 0.95 0.75 1whaA18 LEU 64 H -0.10 0.72 0.33 -0.55 8.37 8.78 1whaA18 LEU 64 HA -0.09 0.05 0.53 -0.75 4.35 4.09 1whaA18 LEU 64 HB2 -0.06 0.00 0.14 -0.04 1.64 1.68 1whaA18 LEU 64 HB3 -0.05 -0.05 0.05 -0.04 1.64 1.54 1whaA18 LEU 64 HG -0.07 0.14 0.01 -0.04 1.64 1.68 1whaA18 LEU 64 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1whaA18 LEU 64 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1whaA18 SER 65 H -0.07 0.22 0.15 -0.55 8.46 8.21 1whaA18 SER 65 HA -0.04 0.19 0.69 -0.75 4.49 4.57 1whaA18 SER 65 HB2 -0.04 0.03 -0.28 -0.04 3.95 3.62 1whaA18 SER 65 HB3 -0.04 -0.00 -0.17 -0.04 3.93 3.68 1whaA18 ILE 66 H -0.02 0.71 0.19 -0.55 8.25 8.58 1whaA18 ILE 66 HA -0.02 0.20 0.90 -0.75 4.18 4.51 1whaA18 ILE 66 HB -0.00 0.04 0.03 -0.04 1.89 1.92 1whaA18 ILE 66 HG12 -0.01 0.03 -0.10 -0.04 1.49 1.37 1whaA18 ILE 66 HG13 -0.03 -0.16 -0.63 -0.04 1.21 0.35 1whaA18 ILE 66 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1whaA18 ILE 66 HD13 -0.01 0.02 -0.11 -0.04 0.88 0.75 1whaA18 ASN 67 H -0.01 0.56 0.15 -0.55 8.53 8.68 1whaA18 ASN 67 HA -0.00 -0.05 0.33 -0.75 4.76 4.28 1whaA18 ASN 67 HB2 0.00 0.03 -0.03 -0.04 2.88 2.85 1whaA18 ASN 67 HB3 0.00 0.13 0.04 -0.04 2.79 2.91 1whaA18 ASN 67 HD21 -0.00 -0.00 0.04 -0.04 7.03 7.02 1whaA18 ASN 67 HD22 -0.00 0.03 0.18 -0.04 7.74 7.91 1whaA18 GLY 68 H -0.01 -0.05 -0.53 -0.55 8.43 7.30 1whaA18 GLY 68 HA2 -0.01 -0.05 0.15 -0.51 4.01 3.59 1whaA18 GLY 68 HA3 -0.01 0.12 0.44 -0.51 4.01 4.05 1whaA18 VAL 69 H -0.01 -0.09 -0.24 -0.55 8.24 7.35 1whaA18 VAL 69 HA -0.00 0.09 0.67 -0.75 4.13 4.13 1whaA18 VAL 69 HB 0.01 0.06 0.06 -0.04 2.12 2.21 1whaA18 VAL 69 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.85 1whaA18 VAL 69 HG23 0.01 0.08 -0.25 -0.04 0.95 0.75 1whaA18 ASP 70 H -0.02 0.17 0.09 -0.55 8.40 8.09 1whaA18 ASP 70 HA -0.04 0.08 0.58 -0.75 4.63 4.50 1whaA18 ASP 70 HB2 -0.03 0.02 0.13 -0.04 2.71 2.79 1whaA18 ASP 70 HB3 -0.03 0.03 0.17 -0.04 2.70 2.82 1whaA18 VAL 71 H -0.06 0.74 0.44 -0.55 8.24 8.81 1whaA18 VAL 71 HA -0.09 0.12 0.83 -0.75 4.13 4.25 1whaA18 VAL 71 HB -0.06 -0.05 0.13 -0.04 2.12 2.11 1whaA18 VAL 71 HG13 -0.02 0.04 -0.25 -0.04 0.97 0.70 1whaA18 VAL 71 HG23 -0.06 0.04 -0.29 -0.04 0.95 0.60 1whaA18 THR 72 H -0.06 0.12 0.14 -0.55 8.28 7.93 1whaA18 THR 72 HA -0.09 0.13 0.50 -0.75 4.39 4.17 1whaA18 THR 72 HB -0.04 0.02 0.04 -0.04 4.32 4.30 1whaA18 THR 72 HG23 -0.05 0.03 0.16 -0.04 1.22 1.32 1whaA18 GLU 73 H -0.05 0.05 -0.25 -0.55 8.60 7.79 1whaA18 GLU 73 HA -0.02 0.26 0.77 -0.75 4.29 4.55 1whaA18 GLU 73 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.01 1whaA18 GLU 73 HB3 -0.01 0.02 0.11 -0.04 1.99 2.07 1whaA18 GLU 73 HG2 -0.01 0.09 -0.27 -0.04 2.34 2.11 1whaA18 GLU 73 HG3 -0.02 -0.06 -0.15 -0.04 2.34 2.07 1whaA18 ALA 74 H -0.07 0.30 -0.48 -0.55 8.40 7.60 1whaA18 ALA 74 HA -0.14 0.09 0.61 -0.75 4.34 4.15 1whaA18 ALA 74 HB3 -0.17 0.03 0.11 -0.04 1.41 1.34 1whaA18 ARG 75 H -0.06 0.10 0.17 -0.55 8.46 8.12 1whaA18 ARG 75 HA 0.06 0.03 0.62 -0.75 4.34 4.29 1whaA18 ARG 75 HB2 0.13 -0.07 0.12 -0.04 1.90 2.04 1whaA18 ARG 75 HB3 0.09 -0.02 0.24 -0.04 1.80 2.07 1whaA18 ARG 75 HG2 0.05 0.14 0.15 -0.04 1.67 1.96 1whaA18 ARG 75 HG3 0.02 0.03 0.11 -0.04 1.67 1.79 1whaA18 ARG 75 HD2 0.10 -0.03 0.06 -0.04 3.22 3.30 1whaA18 ARG 75 HD3 0.06 0.07 0.06 -0.04 3.22 3.36 1whaA18 HIS 76 H 0.16 0.11 0.26 -0.55 8.41 8.40 1whaA18 HIS 76 HA 0.02 0.18 0.42 -0.75 4.63 4.50 1whaA18 HIS 76 HB2 0.03 0.03 0.09 -0.04 3.26 3.38 1whaA18 HIS 76 HB3 0.02 -0.01 0.09 -0.04 3.20 3.26 1whaA18 HIS 76 HD2 0.03 0.00 -0.45 -0.04 6.97 6.51 1whaA18 HIS 76 HE1 -0.01 0.08 -0.08 -0.04 7.75 7.71 1whaA18 ASP 77 H 0.14 0.16 0.04 -0.55 8.40 8.19 1whaA18 ASP 77 HA 0.01 0.10 0.33 -0.75 4.63 4.32 1whaA18 ASP 77 HB2 0.05 -0.02 0.06 -0.04 2.71 2.76 1whaA18 ASP 77 HB3 0.01 0.08 -0.00 -0.04 2.70 2.75 1whaA18 HIS 78 H 0.12 -0.06 -0.79 -0.55 8.41 7.13 1whaA18 HIS 78 HA -0.02 0.13 0.41 -0.75 4.63 4.40 1whaA18 HIS 78 HB2 -0.00 -0.09 0.05 -0.04 3.26 3.18 1whaA18 HIS 78 HB3 -0.01 0.12 0.04 -0.04 3.20 3.30 1whaA18 HIS 78 HD2 -0.02 0.04 -0.24 -0.04 6.97 6.70 1whaA18 HIS 78 HE1 -0.00 0.02 -0.00 -0.04 7.75 7.72 1whaA18 ALA 79 H 0.06 0.48 -0.09 -0.55 8.40 8.30 1whaA18 ALA 79 HA 0.04 0.08 0.36 -0.75 4.34 4.07 1whaA18 ALA 79 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 1whaA18 VAL 80 H -0.11 0.56 -0.18 -0.55 8.24 7.96 1whaA18 VAL 80 HA -0.11 0.01 0.36 -0.75 4.13 3.64 1whaA18 VAL 80 HB -0.08 0.08 0.03 -0.04 2.12 2.11 1whaA18 VAL 80 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.75 1whaA18 VAL 80 HG23 -0.26 0.05 -0.07 -0.04 0.95 0.62 1whaA18 SER 81 H -0.05 0.37 -0.48 -0.55 8.46 7.76 1whaA18 SER 81 HA -0.05 -0.02 0.27 -0.75 4.49 3.94 1whaA18 SER 81 HB2 -0.10 0.12 0.19 -0.04 3.95 4.12 1whaA18 SER 81 HB3 -0.08 0.07 -0.00 -0.04 3.93 3.88 1whaA18 LEU 82 H -0.02 0.36 -0.67 -0.55 8.37 7.49 1whaA18 LEU 82 HA -0.02 0.08 0.59 -0.75 4.35 4.26 1whaA18 LEU 82 HB2 -0.00 0.10 0.02 -0.04 1.64 1.71 1whaA18 LEU 82 HB3 -0.00 -0.06 -0.04 -0.04 1.64 1.50 1whaA18 LEU 82 HG 0.02 0.05 -0.03 -0.04 1.64 1.64 1whaA18 LEU 82 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.75 1whaA18 LEU 82 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 1whaA18 LEU 83 H -0.04 0.26 -0.03 -0.55 8.37 8.01 1whaA18 LEU 83 HA -0.01 0.05 0.48 -0.75 4.35 4.12 1whaA18 LEU 83 HB2 -0.08 -0.00 0.26 -0.04 1.64 1.77 1whaA18 LEU 83 HB3 -0.11 -0.03 -0.03 -0.04 1.64 1.44 1whaA18 LEU 83 HG -0.02 0.02 -0.06 -0.04 1.64 1.54 1whaA18 LEU 83 HD13 -0.20 -0.02 -0.11 -0.04 0.93 0.56 1whaA18 LEU 83 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1whaA18 THR 84 H -0.05 0.50 0.02 -0.55 8.28 8.20 1whaA18 THR 84 HA -0.03 0.06 0.50 -0.75 4.39 4.17 1whaA18 THR 84 HB -0.04 -0.07 0.01 -0.04 4.32 4.18 1whaA18 THR 84 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.98 1whaA18 ALA 85 H -0.03 0.01 -0.84 -0.55 8.40 7.00 1whaA18 ALA 85 HA -0.02 -0.04 0.31 -0.75 4.34 3.84 1whaA18 ALA 85 HB3 -0.02 0.10 0.08 -0.04 1.41 1.53 1whaA18 ALA 86 H -0.01 0.08 0.10 -0.55 8.40 8.02 1whaA18 ALA 86 HA -0.01 0.17 0.51 -0.75 4.34 4.26 1whaA18 ALA 86 HB3 -0.01 -0.02 0.18 -0.04 1.41 1.52 1whaA18 SER 87 H -0.01 0.73 -0.58 -0.55 8.46 8.05 1whaA18 SER 87 HA -0.00 0.16 0.93 -0.75 4.49 4.82 1whaA18 SER 87 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.90 1whaA18 SER 87 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 1whaA18 PRO 88 HA 0.01 0.17 0.50 -0.51 4.44 4.61 1whaA18 PRO 88 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 1whaA18 PRO 88 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1whaA18 PRO 88 HG2 0.00 -0.02 0.10 -0.04 2.03 2.08 1whaA18 PRO 88 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 1whaA18 PRO 88 HD2 0.00 0.09 0.27 -0.04 3.68 4.00 1whaA18 PRO 88 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 1whaA18 THR 89 H 0.01 0.11 -0.09 -0.55 8.28 7.75 1whaA18 THR 89 HA 0.01 0.21 0.90 -0.75 4.39 4.76 1whaA18 THR 89 HB 0.01 -0.05 -0.05 -0.04 4.32 4.19 1whaA18 THR 89 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 1whaA18 ILE 90 H 0.02 0.13 0.14 -0.55 8.25 7.99 1whaA18 ILE 90 HA 0.01 0.11 0.80 -0.75 4.18 4.34 1whaA18 ILE 90 HB 0.05 -0.05 0.16 -0.04 1.89 2.01 1whaA18 ILE 90 HG12 0.01 0.15 0.02 -0.04 1.49 1.63 1whaA18 ILE 90 HG13 0.02 -0.11 -0.80 -0.04 1.21 0.28 1whaA18 ILE 90 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.79 1whaA18 ILE 90 HD13 0.02 -0.03 0.09 -0.04 0.88 0.91 1whaA18 ALA 91 H 0.00 0.13 0.15 -0.55 8.40 8.14 1whaA18 ALA 91 HA -0.01 0.21 0.69 -0.75 4.34 4.48 1whaA18 ALA 91 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1whaA18 LEU 92 H -0.04 0.13 0.32 -0.55 8.37 8.23 1whaA18 LEU 92 HA -0.04 0.21 0.95 -0.75 4.35 4.72 1whaA18 LEU 92 HB2 -0.11 -0.06 0.05 -0.04 1.64 1.48 1whaA18 LEU 92 HB3 -0.07 -0.02 0.06 -0.04 1.64 1.57 1whaA18 LEU 92 HG 0.00 0.17 -0.40 -0.04 1.64 1.38 1whaA18 LEU 92 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1whaA18 LEU 92 HD23 0.07 0.03 -0.14 -0.04 0.89 0.81 1whaA18 LEU 93 H -0.09 0.33 0.22 -0.55 8.37 8.29 1whaA18 LEU 93 HA -0.17 0.47 1.14 -0.75 4.35 5.03 1whaA18 LEU 93 HB2 -0.07 0.00 -0.07 -0.04 1.64 1.46 1whaA18 LEU 93 HB3 -0.08 -0.32 0.30 -0.04 1.64 1.50 1whaA18 LEU 93 HG -0.08 0.01 -0.15 -0.04 1.64 1.37 1whaA18 LEU 93 HD13 -0.07 0.06 -0.04 -0.04 0.93 0.83 1whaA18 LEU 93 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 1whaA18 LEU 94 H -0.43 0.33 0.14 -0.55 8.37 7.87 1whaA18 LEU 94 HA -0.13 0.43 0.87 -0.75 4.35 4.76 1whaA18 LEU 94 HB2 -0.50 -0.02 -0.00 -0.04 1.64 1.08 1whaA18 LEU 94 HB3 -0.06 0.03 -0.00 -0.04 1.64 1.57 1whaA18 LEU 94 HG -0.36 -0.03 -0.15 -0.04 1.64 1.05 1whaA18 LEU 94 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1whaA18 LEU 94 HD23 -0.15 -0.00 -0.28 -0.04 0.89 0.41 1whaA18 GLU 95 H -0.04 0.28 0.30 -0.55 8.60 8.60 1whaA18 GLU 95 HA -0.00 0.15 0.88 -0.75 4.29 4.56 1whaA18 GLU 95 HB2 -0.02 -0.01 0.00 -0.04 2.09 2.03 1whaA18 GLU 95 HB3 0.01 -0.04 0.20 -0.04 1.99 2.12 1whaA18 GLU 95 HG2 0.02 0.02 -0.15 -0.04 2.34 2.19 1whaA18 GLU 95 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.23 1whaA18 ARG 96 H 0.05 0.54 0.23 -0.55 8.46 8.73 1whaA18 ARG 96 HA 0.05 0.11 0.87 -0.75 4.34 4.62 1whaA18 ARG 96 HB2 0.10 -0.05 0.03 -0.04 1.90 1.94 1whaA18 ARG 96 HB3 0.05 0.08 0.19 -0.04 1.80 2.09 1whaA18 ARG 96 HG2 0.02 0.06 -0.26 -0.04 1.67 1.45 1whaA18 ARG 96 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 1whaA18 ARG 96 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1whaA18 ARG 96 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.08 1whaA18 GLU 97 H 0.04 0.20 0.15 -0.55 8.60 8.44 1whaA18 GLU 97 HA 0.03 -0.05 0.61 -0.75 4.29 4.12 1whaA18 GLU 97 HB2 0.03 0.06 0.15 -0.04 2.09 2.29 1whaA18 GLU 97 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1whaA18 GLU 97 HG2 0.04 -0.05 -0.04 -0.04 2.34 2.25 1whaA18 GLU 97 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 1whaA18 ALA 98 H 0.02 0.01 0.21 -0.55 8.40 8.10 1whaA18 ALA 98 HA 0.01 0.19 0.61 -0.75 4.34 4.40 1whaA18 ALA 98 HB3 0.01 0.00 -0.09 -0.04 1.41 1.29 1whaA18 GLY 99 H 0.01 -0.12 0.02 -0.55 8.43 7.80 1whaA18 GLY 99 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 1whaA18 GLY 99 HA3 0.01 -0.00 0.25 -0.51 4.01 3.76 1whaA18 SER 100 H 0.01 0.05 0.15 -0.55 8.46 8.13 1whaA18 SER 100 HA 0.01 0.17 0.69 -0.75 4.49 4.60 1whaA18 SER 100 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 1whaA18 SER 100 HB3 0.00 0.03 -0.10 -0.04 3.93 3.82 1whaA18 GLY 101 H 0.01 0.18 0.00 -0.55 8.43 8.08 1whaA18 GLY 101 HA2 0.00 0.17 0.89 -0.51 4.01 4.57 1whaA18 GLY 101 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 1whaA18 PRO 102 HA 0.00 -0.02 0.47 -0.51 4.44 4.38 1whaA18 PRO 102 HB2 0.00 0.14 0.02 -0.04 2.28 2.41 1whaA18 PRO 102 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1whaA18 PRO 102 HG2 0.00 0.07 0.14 -0.04 2.03 2.20 1whaA18 PRO 102 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1whaA18 PRO 102 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 1whaA18 PRO 102 HD3 0.00 0.12 0.15 -0.04 3.65 3.89 1whaA18 SER 103 H 0.00 0.11 0.24 -0.55 8.46 8.27 1whaA18 SER 103 HA 0.00 0.14 0.51 -0.75 4.49 4.38 1whaA18 SER 103 HB2 0.00 -0.06 0.19 -0.04 3.95 4.03 1whaA18 SER 103 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.85 1whaA18 SER 104 H 0.00 0.01 0.08 -0.55 8.46 8.00 1whaA18 SER 104 HA 0.00 0.01 0.38 -0.75 4.49 4.13 1whaA18 SER 104 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 1whaA18 SER 104 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 1whaA18 GLY 105 H 0.00 0.10 0.10 -0.55 8.43 8.08 1whaA18 GLY 105 HA2 0.00 -0.00 0.18 -0.51 4.01 3.67 1whaA18 GLY 105 HA3 0.00 0.23 0.63 -0.51 4.01 4.36