============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 11 1.000 0.856 24.259 8.831 -99.200 -91.000 HIS 40 0.900 -10.898 5.153 0.317 -99.200 -91.000 TYR 43 0.840 -0.361 4.607 5.726 -99.200 -91.000 HIS 44 0.900 5.967 10.630 2.406 -99.200 -91.000 HIS 48 0.900 2.272 0.821 3.938 -99.200 -91.000 TRP 64 1.040 0.329 0.623 -1.683 -99.200 -91.000 TRP6 64 1.020 0.210 1.862 0.321 -99.200 -91.000 TYR 65 0.840 -6.512 -2.882 -0.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wevA20 GLY 1 HA2 0.01 -0.09 0.18 -0.51 4.01 3.60 1wevA20 GLY 1 HA3 0.01 -0.01 0.12 -0.51 4.01 3.62 1wevA20 SER 2 H 0.01 0.04 0.08 -0.55 8.46 8.03 1wevA20 SER 2 HA 0.01 0.03 0.40 -0.75 4.49 4.18 1wevA20 SER 2 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1wevA20 SER 2 HB3 0.01 -0.00 -0.04 -0.04 3.93 3.86 1wevA20 SER 3 H 0.01 0.16 0.18 -0.55 8.46 8.27 1wevA20 SER 3 HA 0.01 0.07 0.88 -0.75 4.49 4.70 1wevA20 SER 3 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 1wevA20 SER 3 HB3 0.01 -0.00 0.04 -0.04 3.93 3.94 1wevA20 GLY 4 H 0.01 0.10 0.05 -0.55 8.43 8.05 1wevA20 GLY 4 HA2 0.01 0.13 0.55 -0.51 4.01 4.20 1wevA20 GLY 4 HA3 0.01 -0.01 0.40 -0.51 4.01 3.90 1wevA20 SER 5 H 0.01 0.16 0.19 -0.55 8.46 8.28 1wevA20 SER 5 HA 0.02 0.25 0.81 -0.75 4.49 4.81 1wevA20 SER 5 HB2 0.02 0.10 -0.12 -0.04 3.95 3.90 1wevA20 SER 5 HB3 0.02 -0.04 0.00 -0.04 3.93 3.88 1wevA20 SER 6 H 0.02 0.20 0.07 -0.55 8.46 8.20 1wevA20 SER 6 HA 0.01 0.23 0.87 -0.75 4.49 4.84 1wevA20 SER 6 HB2 0.02 0.02 0.13 -0.04 3.95 4.07 1wevA20 SER 6 HB3 0.01 0.00 0.20 -0.04 3.93 4.10 1wevA20 GLY 7 H 0.02 0.17 -0.20 -0.55 8.43 7.87 1wevA20 GLY 7 HA2 0.03 0.18 0.90 -0.51 4.01 4.61 1wevA20 GLY 7 HA3 0.06 0.05 0.36 -0.51 4.01 3.98 1wevA20 ALA 8 H -0.01 0.23 -0.26 -0.55 8.40 7.80 1wevA20 ALA 8 HA -0.04 0.06 0.29 -0.75 4.34 3.90 1wevA20 ALA 8 HB3 -0.04 0.01 0.02 -0.04 1.41 1.37 1wevA20 ASP 9 H -0.09 -0.01 -0.24 -0.55 8.40 7.50 1wevA20 ASP 9 HA -0.21 -0.01 0.30 -0.75 4.63 3.95 1wevA20 ASP 9 HB2 -0.64 -0.01 -0.08 -0.04 2.71 1.94 1wevA20 ASP 9 HB3 -0.17 0.02 0.06 -0.04 2.70 2.56 1wevA20 ASP 10 H -0.30 0.13 0.11 -0.55 8.40 7.80 1wevA20 ASP 10 HA -0.29 0.17 0.99 -0.75 4.63 4.75 1wevA20 ASP 10 HB2 -0.08 -0.17 0.01 -0.04 2.71 2.43 1wevA20 ASP 10 HB3 -0.11 0.21 0.00 -0.04 2.70 2.76 1wevA20 PHE 11 H -0.44 0.23 0.05 -0.55 8.34 7.62 1wevA20 PHE 11 HA -0.00 0.19 0.60 -0.75 4.62 4.65 1wevA20 PHE 11 HB2 -0.00 -0.12 0.17 -0.04 3.15 3.16 1wevA20 PHE 11 HB3 -0.00 0.07 0.06 -0.04 3.06 3.15 1wevA20 PHE 11 HD2 -0.00 -0.04 0.04 -0.04 7.28 7.24 1wevA20 PHE 11 HE2 0.00 0.05 -0.01 -0.04 7.38 7.38 1wevA20 PHE 11 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1wevA20 ALA 12 H 0.29 0.15 0.12 -0.55 8.40 8.42 1wevA20 ALA 12 HA 0.07 0.27 0.82 -0.75 4.34 4.74 1wevA20 ALA 12 HB3 0.06 0.02 0.02 -0.04 1.41 1.48 1wevA20 MET 13 H 0.08 0.01 -0.16 -0.55 8.47 7.86 1wevA20 MET 13 HA 0.03 0.08 0.40 -0.75 4.52 4.27 1wevA20 MET 13 HB2 0.04 -0.06 0.12 -0.04 2.15 2.21 1wevA20 MET 13 HB3 -0.01 0.08 -0.06 -0.04 2.03 2.00 1wevA20 MET 13 HG2 0.01 0.04 0.07 -0.04 2.63 2.70 1wevA20 MET 13 HG3 0.03 0.01 0.04 -0.04 2.56 2.59 1wevA20 MET 13 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 1wevA20 GLU 14 H 0.00 0.06 -0.49 -0.55 8.60 7.63 1wevA20 GLU 14 HA -0.01 0.08 0.26 -0.75 4.29 3.87 1wevA20 GLU 14 HB2 0.00 -0.10 0.02 -0.04 2.09 1.98 1wevA20 GLU 14 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 1wevA20 GLU 14 HG2 -0.02 0.01 0.02 -0.04 2.34 2.32 1wevA20 GLU 14 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 1wevA20 MET 15 H 0.01 0.06 -0.21 -0.55 8.47 7.78 1wevA20 MET 15 HA -0.00 0.11 0.42 -0.75 4.52 4.30 1wevA20 MET 15 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 1wevA20 MET 15 HB3 -0.00 0.03 -0.09 -0.04 2.03 1.93 1wevA20 MET 15 HG2 -0.00 0.05 -0.00 -0.04 2.63 2.64 1wevA20 MET 15 HG3 0.00 -0.04 -0.01 -0.04 2.56 2.47 1wevA20 MET 15 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 1wevA20 GLY 16 H 0.00 0.06 -0.51 -0.55 8.43 7.45 1wevA20 GLY 16 HA2 -0.00 -0.07 0.34 -0.51 4.01 3.76 1wevA20 GLY 16 HA3 -0.01 0.14 0.44 -0.51 4.01 4.07 1wevA20 LEU 17 H -0.00 0.16 -0.05 -0.55 8.37 7.93 1wevA20 LEU 17 HA -0.04 0.27 0.78 -0.75 4.35 4.60 1wevA20 LEU 17 HB2 -0.03 -0.02 0.14 -0.04 1.64 1.70 1wevA20 LEU 17 HB3 -0.02 0.08 -0.13 -0.04 1.64 1.54 1wevA20 LEU 17 HG 0.00 -0.03 -0.13 -0.04 1.64 1.44 1wevA20 LEU 17 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1wevA20 LEU 17 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1wevA20 ALA 18 H -0.03 0.15 -0.26 -0.55 8.40 7.70 1wevA20 ALA 18 HA -0.06 0.37 0.87 -0.75 4.34 4.76 1wevA20 ALA 18 HB3 0.01 -0.05 -0.30 -0.04 1.41 1.02 1wevA20 CYS 19 H -0.19 0.35 0.18 -0.55 8.50 8.30 1wevA20 CYS 19 HA -0.22 0.09 0.20 -0.75 4.58 3.90 1wevA20 CYS 19 HB2 -0.19 -0.11 0.10 -0.04 2.97 2.73 1wevA20 CYS 19 HB3 -0.51 0.13 0.10 -0.04 2.97 2.65 1wevA20 VAL 20 H -0.37 0.34 0.37 -0.55 8.24 8.04 1wevA20 VAL 20 HA -0.10 0.27 0.86 -0.75 4.13 4.40 1wevA20 VAL 20 HB -0.19 0.02 0.08 -0.04 2.12 1.99 1wevA20 VAL 20 HG13 -0.94 -0.06 0.06 -0.04 0.97 -0.02 1wevA20 VAL 20 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 1wevA20 VAL 21 H -0.14 -0.10 0.14 -0.55 8.24 7.58 1wevA20 VAL 21 HA 0.05 0.18 0.45 -0.75 4.13 4.06 1wevA20 VAL 21 HB 0.11 -0.26 0.23 -0.04 2.12 2.15 1wevA20 VAL 21 HG13 0.11 0.06 -0.08 -0.04 0.97 1.01 1wevA20 VAL 21 HG23 0.25 0.01 -0.01 -0.04 0.95 1.16 1wevA20 CYS 22 H 0.08 -0.05 0.05 -0.55 8.50 8.03 1wevA20 CYS 22 HA 0.03 0.26 0.62 -0.75 4.58 4.74 1wevA20 CYS 22 HB2 0.02 0.08 0.04 -0.04 2.97 3.07 1wevA20 CYS 22 HB3 0.04 0.01 0.04 -0.04 2.97 3.02 1wevA20 ARG 23 H 0.03 -0.18 -0.52 -0.55 8.46 7.23 1wevA20 ARG 23 HA -0.00 0.38 0.09 -0.75 4.34 4.06 1wevA20 ARG 23 HB2 0.01 0.24 0.05 -0.04 1.90 2.16 1wevA20 ARG 23 HB3 0.02 -0.06 0.12 -0.04 1.80 1.83 1wevA20 ARG 23 HG2 -0.01 0.04 -0.17 -0.04 1.67 1.49 1wevA20 ARG 23 HG3 0.01 0.10 -0.47 -0.04 1.67 1.27 1wevA20 ARG 23 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 1wevA20 ARG 23 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1wevA20 GLN 24 H 0.10 -0.04 -0.03 -0.55 8.47 7.95 1wevA20 GLN 24 HA 0.03 0.24 0.79 -0.75 4.36 4.68 1wevA20 GLN 24 HB2 0.08 -0.01 -0.07 -0.04 2.15 2.11 1wevA20 GLN 24 HB3 0.03 -0.14 0.13 -0.04 2.02 2.00 1wevA20 GLN 24 HG2 0.02 0.07 -0.91 -0.04 2.40 1.54 1wevA20 GLN 24 HG3 -0.00 -0.01 -0.14 -0.04 2.39 2.20 1wevA20 GLN 24 HE21 -0.01 0.16 -0.06 -0.04 6.97 7.01 1wevA20 GLN 24 HE22 -0.04 -0.06 0.01 -0.04 7.69 7.56 1wevA20 MET 25 H 0.05 0.11 0.16 -0.55 8.47 8.25 1wevA20 MET 25 HA 0.08 0.34 0.94 -0.75 4.52 5.13 1wevA20 MET 25 HB2 0.03 -0.03 -0.00 -0.04 2.15 2.11 1wevA20 MET 25 HB3 0.03 0.08 0.06 -0.04 2.03 2.16 1wevA20 MET 25 HG2 0.02 0.01 -0.17 -0.04 2.63 2.45 1wevA20 MET 25 HG3 0.02 0.08 -0.59 -0.04 2.56 2.02 1wevA20 MET 25 HE3 0.02 0.01 -0.03 -0.04 2.10 2.07 1wevA20 THR 26 H 0.05 -0.11 0.06 -0.55 8.28 7.73 1wevA20 THR 26 HA 0.00 0.03 0.42 -0.75 4.39 4.09 1wevA20 THR 26 HB -0.09 -0.04 0.10 -0.04 4.32 4.26 1wevA20 THR 26 HG23 -0.05 0.02 -0.02 -0.04 1.22 1.13 1wevA20 VAL 27 H 0.01 0.11 0.29 -0.55 8.24 8.10 1wevA20 VAL 27 HA -0.01 0.29 0.92 -0.75 4.13 4.56 1wevA20 VAL 27 HB 0.03 -0.09 0.21 -0.04 2.12 2.23 1wevA20 VAL 27 HG13 0.19 0.04 -0.16 -0.04 0.97 1.00 1wevA20 VAL 27 HG23 0.02 -0.01 0.00 -0.04 0.95 0.93 1wevA20 ALA 28 H 0.00 0.59 0.02 -0.55 8.40 8.46 1wevA20 ALA 28 HA -0.01 0.13 0.50 -0.75 4.34 4.21 1wevA20 ALA 28 HB3 -0.02 -0.00 -0.00 -0.04 1.41 1.35 1wevA20 SER 29 H -0.01 0.20 0.11 -0.55 8.46 8.22 1wevA20 SER 29 HA -0.01 0.09 0.29 -0.75 4.49 4.11 1wevA20 SER 29 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 1wevA20 SER 29 HB3 -0.01 0.05 0.04 -0.04 3.93 3.98 1wevA20 GLY 30 H -0.01 -0.13 -0.72 -0.55 8.43 7.02 1wevA20 GLY 30 HA2 -0.00 0.17 0.87 -0.51 4.01 4.54 1wevA20 GLY 30 HA3 -0.00 -0.01 0.23 -0.51 4.01 3.72 1wevA20 ASN 31 H -0.01 -0.09 -0.06 -0.55 8.53 7.82 1wevA20 ASN 31 HA 0.01 0.16 0.68 -0.75 4.76 4.85 1wevA20 ASN 31 HB2 -0.03 -0.05 0.13 -0.04 2.88 2.88 1wevA20 ASN 31 HB3 -0.05 0.02 0.11 -0.04 2.79 2.83 1wevA20 ASN 31 HD21 -0.05 0.01 -0.02 -0.04 7.03 6.92 1wevA20 ASN 31 HD22 -0.02 0.04 -0.04 -0.04 7.74 7.68 1wevA20 GLN 32 H 0.00 0.37 0.05 -0.55 8.47 8.35 1wevA20 GLN 32 HA 0.04 0.09 0.80 -0.75 4.36 4.53 1wevA20 GLN 32 HB2 -0.04 0.05 0.02 -0.04 2.15 2.14 1wevA20 GLN 32 HB3 -0.04 -0.02 0.16 -0.04 2.02 2.07 1wevA20 GLN 32 HG2 -0.01 0.15 -0.38 -0.04 2.40 2.12 1wevA20 GLN 32 HG3 -0.03 0.04 -0.09 -0.04 2.39 2.27 1wevA20 GLN 32 HE21 -0.01 0.05 -0.17 -0.04 6.97 6.80 1wevA20 GLN 32 HE22 -0.01 -0.03 -0.16 -0.04 7.69 7.44 1wevA20 LEU 33 H -0.05 0.19 0.15 -0.55 8.37 8.12 1wevA20 LEU 33 HA -0.17 -0.02 0.86 -0.75 4.35 4.26 1wevA20 LEU 33 HB2 -0.13 0.05 0.04 -0.04 1.64 1.56 1wevA20 LEU 33 HB3 -0.23 0.05 -0.10 -0.04 1.64 1.32 1wevA20 LEU 33 HG -0.37 -0.00 -0.20 -0.04 1.64 1.02 1wevA20 LEU 33 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 1wevA20 LEU 33 HD23 -0.91 -0.07 -0.13 -0.04 0.89 -0.26 1wevA20 VAL 34 H -0.31 0.11 0.06 -0.55 8.24 7.55 1wevA20 VAL 34 HA -0.38 0.25 0.80 -0.75 4.13 4.05 1wevA20 VAL 34 HB -1.46 0.00 -0.00 -0.04 2.12 0.63 1wevA20 VAL 34 HG13 -1.53 -0.01 -0.04 -0.04 0.97 -0.65 1wevA20 VAL 34 HG23 -0.59 0.07 -0.28 -0.04 0.95 0.10 1wevA20 GLU 35 H -0.25 0.29 0.13 -0.55 8.60 8.23 1wevA20 GLU 35 HA 0.05 0.23 0.92 -0.75 4.29 4.73 1wevA20 GLU 35 HB2 -0.03 0.00 -0.16 -0.04 2.09 1.87 1wevA20 GLU 35 HB3 -0.02 0.03 0.06 -0.04 1.99 2.02 1wevA20 GLU 35 HG2 0.09 0.26 -0.31 -0.04 2.34 2.34 1wevA20 GLU 35 HG3 0.08 -0.01 -0.20 -0.04 2.34 2.16 1wevA20 CYS 36 H 0.28 0.46 0.14 -0.55 8.50 8.83 1wevA20 CYS 36 HA 0.37 0.23 0.39 -0.75 4.58 4.82 1wevA20 CYS 36 HB2 0.29 0.06 0.08 -0.04 2.97 3.35 1wevA20 CYS 36 HB3 0.18 -0.30 0.19 -0.04 2.97 3.00 1wevA20 GLN 37 H -0.03 0.26 0.36 -0.55 8.47 8.51 1wevA20 GLN 37 HA -0.16 0.28 0.84 -0.75 4.36 4.57 1wevA20 GLN 37 HB2 -0.24 -0.05 0.10 -0.04 2.15 1.92 1wevA20 GLN 37 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 1wevA20 GLN 37 HG2 -0.18 0.03 0.09 -0.04 2.40 2.30 1wevA20 GLN 37 HG3 -0.17 -0.05 0.04 -0.04 2.39 2.17 1wevA20 GLN 37 HE21 0.02 0.04 -0.01 -0.04 6.97 6.97 1wevA20 GLN 37 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.56 1wevA20 GLU 38 H 0.19 -0.09 0.18 -0.55 8.60 8.33 1wevA20 GLU 38 HA -0.00 0.23 0.55 -0.75 4.29 4.32 1wevA20 GLU 38 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 1wevA20 GLU 38 HB3 -0.02 -0.15 0.16 -0.04 1.99 1.94 1wevA20 GLU 38 HG2 -0.15 -0.01 0.01 -0.04 2.34 2.14 1wevA20 GLU 38 HG3 -0.02 0.06 -0.06 -0.04 2.34 2.29 1wevA20 CYS 39 H 0.01 -0.12 0.08 -0.55 8.50 7.92 1wevA20 CYS 39 HA 0.17 0.25 0.55 -0.75 4.58 4.79 1wevA20 CYS 39 HB2 0.15 -0.13 -0.01 -0.04 2.97 2.94 1wevA20 CYS 39 HB3 0.12 0.12 0.03 -0.04 2.97 3.20 1wevA20 HIS 40 H -0.05 -0.23 -0.35 -0.55 8.41 7.24 1wevA20 HIS 40 HA 0.11 0.41 0.14 -0.75 4.63 4.53 1wevA20 HIS 40 HB2 0.06 0.19 0.28 -0.04 3.26 3.75 1wevA20 HIS 40 HB3 0.05 -0.00 0.11 -0.04 3.20 3.31 1wevA20 HIS 40 HD2 0.05 -0.03 -0.03 -0.04 6.97 6.91 1wevA20 HIS 40 HE1 0.05 -0.06 0.03 -0.04 7.75 7.74 1wevA20 ASN 41 H 0.21 -0.17 -0.05 -0.55 8.53 7.97 1wevA20 ASN 41 HA 0.09 0.32 0.81 -0.75 4.76 5.22 1wevA20 ASN 41 HB2 0.37 -0.17 -0.02 -0.04 2.88 3.02 1wevA20 ASN 41 HB3 0.03 0.05 -0.03 -0.04 2.79 2.80 1wevA20 ASN 41 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 1wevA20 ASN 41 HD22 0.07 0.06 -0.05 -0.04 7.74 7.77 1wevA20 LEU 42 H -0.05 0.22 0.12 -0.55 8.37 8.12 1wevA20 LEU 42 HA -0.03 0.41 0.83 -0.75 4.35 4.81 1wevA20 LEU 42 HB2 -0.12 0.12 0.09 -0.04 1.64 1.68 1wevA20 LEU 42 HB3 -0.17 -0.12 -0.26 -0.04 1.64 1.04 1wevA20 LEU 42 HG -0.03 0.01 -0.07 -0.04 1.64 1.51 1wevA20 LEU 42 HD13 -0.07 0.06 -0.29 -0.04 0.93 0.59 1wevA20 LEU 42 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.58 1wevA20 TYR 43 H -0.07 0.89 0.29 -0.55 8.29 8.85 1wevA20 TYR 43 HA 0.03 -0.09 0.96 -0.75 4.56 4.70 1wevA20 TYR 43 HB2 0.12 0.06 -0.05 -0.04 3.06 3.15 1wevA20 TYR 43 HB3 0.13 0.07 -0.11 -0.04 2.98 3.02 1wevA20 TYR 43 HD2 0.31 0.08 -0.23 -0.04 7.15 7.27 1wevA20 TYR 43 HE2 0.17 0.03 -0.08 -0.04 6.85 6.93 1wevA20 HIS 44 H 0.09 0.00 0.15 -0.55 8.41 8.11 1wevA20 HIS 44 HA -0.05 0.17 0.58 -0.75 4.63 4.58 1wevA20 HIS 44 HB2 0.04 -0.11 0.25 -0.04 3.26 3.40 1wevA20 HIS 44 HB3 0.02 -0.12 0.08 -0.04 3.20 3.15 1wevA20 HIS 44 HD2 -0.04 0.16 -0.33 -0.04 6.97 6.72 1wevA20 HIS 44 HE1 -0.02 -0.00 -0.36 -0.04 7.75 7.32 1wevA20 GLN 45 H 0.02 0.70 0.34 -0.55 8.47 8.98 1wevA20 GLN 45 HA -0.01 0.02 0.32 -0.75 4.36 3.94 1wevA20 GLN 45 HB2 0.02 -0.08 0.20 -0.04 2.15 2.24 1wevA20 GLN 45 HB3 0.02 0.22 0.13 -0.04 2.02 2.35 1wevA20 GLN 45 HG2 -0.17 -0.05 -0.04 -0.04 2.40 2.10 1wevA20 GLN 45 HG3 -0.10 -0.01 -0.20 -0.04 2.39 2.03 1wevA20 GLN 45 HE21 -0.03 -0.31 0.06 -0.04 6.97 6.65 1wevA20 GLN 45 HE22 -0.03 -0.08 -0.05 -0.04 7.69 7.49 1wevA20 ASP 46 H 0.12 -0.15 -0.91 -0.55 8.40 6.92 1wevA20 ASP 46 HA 0.09 0.21 0.76 -0.75 4.63 4.93 1wevA20 ASP 46 HB2 0.02 -0.01 -0.01 -0.04 2.71 2.66 1wevA20 ASP 46 HB3 0.02 -0.15 0.09 -0.04 2.70 2.61 1wevA20 CYS 47 H 0.14 -0.08 0.06 -0.55 8.50 8.07 1wevA20 CYS 47 HA 0.12 0.05 0.33 -0.75 4.58 4.32 1wevA20 CYS 47 HB2 0.27 -0.13 0.20 -0.04 2.97 3.26 1wevA20 CYS 47 HB3 0.20 -0.04 0.09 -0.04 2.97 3.17 1wevA20 HIS 48 H 0.34 0.41 -0.64 -0.55 8.41 7.98 1wevA20 HIS 48 HA 0.23 -0.12 0.33 -0.75 4.63 4.31 1wevA20 HIS 48 HB2 0.35 -0.01 -0.22 -0.04 3.26 3.34 1wevA20 HIS 48 HB3 0.26 0.21 -0.28 -0.04 3.20 3.34 1wevA20 HIS 48 HD2 -0.36 -0.00 0.01 -0.04 6.97 6.58 1wevA20 HIS 48 HE1 -0.51 0.16 0.19 -0.04 7.75 7.55 1wevA20 LYS 49 H -0.52 -0.08 0.13 -0.55 8.42 7.39 1wevA20 LYS 49 HA -0.04 0.12 0.42 -0.75 4.32 4.07 1wevA20 LYS 49 HB2 -0.35 -0.14 0.22 -0.04 1.87 1.56 1wevA20 LYS 49 HB3 -0.13 0.02 0.04 -0.04 1.79 1.68 1wevA20 LYS 49 HG2 -0.09 -0.02 0.07 -0.04 1.46 1.38 1wevA20 LYS 49 HG3 -0.10 -0.03 0.05 -0.04 1.46 1.34 1wevA20 LYS 49 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.61 1wevA20 LYS 49 HD3 -0.02 0.07 0.04 -0.04 1.68 1.73 1wevA20 LYS 49 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1wevA20 LYS 49 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 1wevA20 PRO 50 HA 0.03 0.04 0.42 -0.51 4.44 4.42 1wevA20 PRO 50 HB2 0.12 0.06 -0.04 -0.04 2.28 2.37 1wevA20 PRO 50 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1wevA20 PRO 50 HG2 0.33 0.03 0.07 -0.04 2.03 2.42 1wevA20 PRO 50 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 1wevA20 PRO 50 HD2 -0.68 -0.11 0.14 -0.04 3.68 2.98 1wevA20 PRO 50 HD3 -0.24 0.10 0.16 -0.04 3.65 3.63 1wevA20 GLN 51 H 0.06 0.12 0.21 -0.55 8.47 8.31 1wevA20 GLN 51 HA 0.10 0.23 0.39 -0.75 4.36 4.33 1wevA20 GLN 51 HB2 0.05 -0.08 0.19 -0.04 2.15 2.27 1wevA20 GLN 51 HB3 0.05 -0.04 -0.00 -0.04 2.02 1.99 1wevA20 GLN 51 HG2 0.05 -0.02 0.04 -0.04 2.40 2.43 1wevA20 GLN 51 HG3 0.05 0.16 0.12 -0.04 2.39 2.68 1wevA20 GLN 51 HE21 0.03 0.05 0.04 -0.04 6.97 7.04 1wevA20 GLN 51 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 1wevA20 VAL 52 H 0.15 0.53 0.37 -0.55 8.24 8.74 1wevA20 VAL 52 HA 0.17 -0.02 0.57 -0.75 4.13 4.09 1wevA20 VAL 52 HB 0.02 -0.11 0.23 -0.04 2.12 2.22 1wevA20 VAL 52 HG13 -0.04 0.02 -0.05 -0.04 0.97 0.86 1wevA20 VAL 52 HG23 0.36 0.04 0.04 -0.04 0.95 1.35 1wevA20 THR 53 H 0.07 0.11 0.22 -0.55 8.28 8.13 1wevA20 THR 53 HA 0.02 0.19 0.64 -0.75 4.39 4.48 1wevA20 THR 53 HB 0.02 -0.10 0.13 -0.04 4.32 4.32 1wevA20 THR 53 HG23 0.04 0.06 0.01 -0.04 1.22 1.29 1wevA20 ASP 54 H 0.00 0.18 0.20 -0.55 8.40 8.23 1wevA20 ASP 54 HA -0.02 0.15 0.45 -0.75 4.63 4.46 1wevA20 ASP 54 HB2 -0.00 0.06 0.23 -0.04 2.71 2.95 1wevA20 ASP 54 HB3 -0.00 -0.06 0.14 -0.04 2.70 2.74 1wevA20 LYS 55 H 0.00 0.11 0.01 -0.55 8.42 7.99 1wevA20 LYS 55 HA -0.00 0.07 0.32 -0.75 4.32 3.95 1wevA20 LYS 55 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 1wevA20 LYS 55 HB3 0.02 0.03 -0.06 -0.04 1.79 1.73 1wevA20 LYS 55 HG2 0.01 0.03 0.07 -0.04 1.46 1.52 1wevA20 LYS 55 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1wevA20 LYS 55 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 1wevA20 LYS 55 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1wevA20 LYS 55 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1wevA20 LYS 55 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 1wevA20 GLU 56 H 0.01 0.01 -0.89 -0.55 8.60 7.19 1wevA20 GLU 56 HA 0.02 0.07 0.55 -0.75 4.29 4.17 1wevA20 GLU 56 HB2 0.04 0.12 0.12 -0.04 2.09 2.33 1wevA20 GLU 56 HB3 0.07 0.04 -0.05 -0.04 1.99 2.01 1wevA20 GLU 56 HG2 0.06 -0.08 -0.03 -0.04 2.34 2.25 1wevA20 GLU 56 HG3 0.12 0.01 0.00 -0.04 2.34 2.42 1wevA20 VAL 57 H -0.05 0.35 0.15 -0.55 8.24 8.15 1wevA20 VAL 57 HA -0.16 -0.00 0.32 -0.75 4.13 3.54 1wevA20 VAL 57 HB -0.10 0.01 0.11 -0.04 2.12 2.10 1wevA20 VAL 57 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.75 1wevA20 VAL 57 HG23 -0.17 -0.05 0.03 -0.04 0.95 0.71 1wevA20 ASN 58 H -0.03 0.47 -0.59 -0.55 8.53 7.84 1wevA20 ASN 58 HA -0.03 0.01 0.38 -0.75 4.76 4.37 1wevA20 ASN 58 HB2 -0.01 0.07 -0.04 -0.04 2.88 2.86 1wevA20 ASN 58 HB3 -0.01 -0.04 -0.08 -0.04 2.79 2.62 1wevA20 ASN 58 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.89 1wevA20 ASN 58 HD22 -0.02 0.04 0.00 -0.04 7.74 7.73 1wevA20 ASP 59 H -0.01 0.27 -0.04 -0.55 8.40 8.07 1wevA20 ASP 59 HA -0.01 -0.06 0.38 -0.75 4.63 4.18 1wevA20 ASP 59 HB2 0.01 0.22 0.26 -0.04 2.71 3.15 1wevA20 ASP 59 HB3 0.00 -0.14 -0.00 -0.04 2.70 2.52 1wevA20 PRO 60 HA -0.02 0.17 0.52 -0.51 4.44 4.60 1wevA20 PRO 60 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.24 1wevA20 PRO 60 HB3 -0.01 0.06 0.18 -0.04 2.02 2.21 1wevA20 PRO 60 HG2 -0.00 -0.06 0.12 -0.04 2.03 2.04 1wevA20 PRO 60 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 1wevA20 PRO 60 HD2 -0.01 -0.04 0.22 -0.04 3.68 3.82 1wevA20 PRO 60 HD3 -0.01 0.30 0.17 -0.04 3.65 4.08 1wevA20 ARG 61 H -0.00 0.11 -0.13 -0.55 8.46 7.88 1wevA20 ARG 61 HA -0.00 0.20 0.66 -0.75 4.34 4.45 1wevA20 ARG 61 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 1wevA20 ARG 61 HB3 0.00 -0.00 0.16 -0.04 1.80 1.92 1wevA20 ARG 61 HG2 0.00 0.06 -0.10 -0.04 1.67 1.59 1wevA20 ARG 61 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.62 1wevA20 ARG 61 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1wevA20 ARG 61 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1wevA20 LEU 62 H -0.00 0.38 -0.82 -0.55 8.37 7.38 1wevA20 LEU 62 HA -0.00 0.08 0.83 -0.75 4.35 4.50 1wevA20 LEU 62 HB2 0.02 -0.09 -0.03 -0.04 1.64 1.49 1wevA20 LEU 62 HB3 0.01 0.44 0.07 -0.04 1.64 2.12 1wevA20 LEU 62 HG 0.06 -0.05 -0.66 -0.04 1.64 0.95 1wevA20 LEU 62 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 1wevA20 LEU 62 HD23 0.09 0.01 -0.09 -0.04 0.89 0.85 1wevA20 VAL 63 H -0.04 0.15 0.08 -0.55 8.24 7.87 1wevA20 VAL 63 HA -0.13 0.14 0.61 -0.75 4.13 4.00 1wevA20 VAL 63 HB -0.14 -0.03 0.18 -0.04 2.12 2.08 1wevA20 VAL 63 HG13 -0.55 0.01 -0.11 -0.04 0.97 0.28 1wevA20 VAL 63 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.84 1wevA20 TRP 64 H 0.01 0.34 0.21 -0.55 7.97 7.98 1wevA20 TRP 64 HA -0.20 0.11 0.63 -0.75 4.62 4.41 1wevA20 TRP 64 HB2 -0.12 0.14 0.01 -0.04 3.23 3.22 1wevA20 TRP 64 HB3 -0.14 0.15 0.01 -0.04 3.23 3.21 1wevA20 TRP 64 HD1 -0.05 0.03 -0.05 -0.04 7.22 7.11 1wevA20 TRP 64 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.15 1wevA20 TRP 64 HE3 -0.09 -0.01 -0.72 -0.04 7.59 6.72 1wevA20 TRP 64 HZ2 -0.37 0.07 -0.08 -0.04 7.44 7.02 1wevA20 TRP 64 HZ3 -0.10 -0.05 -0.26 -0.04 7.13 6.69 1wevA20 TRP 64 HH2 -1.40 -0.11 -0.13 -0.04 7.19 5.52 1wevA20 TYR 65 H -1.05 0.29 0.18 -0.55 8.29 7.16 1wevA20 TYR 65 HA -0.34 -0.06 0.95 -0.75 4.56 4.35 1wevA20 TYR 65 HB2 -0.34 0.09 0.03 -0.04 3.06 2.80 1wevA20 TYR 65 HB3 -0.28 -0.06 -0.00 -0.04 2.98 2.60 1wevA20 TYR 65 HD2 -0.14 -0.13 0.08 -0.04 7.15 6.92 1wevA20 TYR 65 HE2 -0.07 0.00 -0.04 -0.04 6.85 6.70 1wevA20 CYS 66 H -0.21 0.05 0.20 -0.55 8.50 7.99 1wevA20 CYS 66 HA -0.59 0.28 0.85 -0.75 4.58 4.36 1wevA20 CYS 66 HB2 -0.62 0.04 0.06 -0.04 2.97 2.41 1wevA20 CYS 66 HB3 -0.35 0.10 0.00 -0.04 2.97 2.69 1wevA20 ALA 67 H -0.10 0.24 0.17 -0.55 8.40 8.17 1wevA20 ALA 67 HA -0.15 0.09 0.33 -0.75 4.34 3.85 1wevA20 ALA 67 HB3 -0.20 0.05 0.11 -0.04 1.41 1.33 1wevA20 ARG 68 H -0.09 0.02 -0.36 -0.55 8.46 7.48 1wevA20 ARG 68 HA -0.02 0.11 0.32 -0.75 4.34 4.00 1wevA20 ARG 68 HB2 0.03 -0.15 0.04 -0.04 1.90 1.77 1wevA20 ARG 68 HB3 0.03 0.08 -0.05 -0.04 1.80 1.82 1wevA20 ARG 68 HG2 0.07 -0.04 0.03 -0.04 1.67 1.69 1wevA20 ARG 68 HG3 0.15 0.02 -0.00 -0.04 1.67 1.80 1wevA20 ARG 68 HD2 0.04 0.03 0.00 -0.04 3.22 3.25 1wevA20 ARG 68 HD3 0.03 0.02 0.03 -0.04 3.22 3.26 1wevA20 CYS 69 H -0.08 0.27 -0.13 -0.55 8.50 8.01 1wevA20 CYS 69 HA -0.08 0.19 0.71 -0.75 4.58 4.64 1wevA20 CYS 69 HB2 -0.20 0.05 0.04 -0.04 2.97 2.83 1wevA20 CYS 69 HB3 -0.06 -0.02 0.10 -0.04 2.97 2.94 1wevA20 THR 70 H -0.15 0.44 -0.05 -0.55 8.28 7.97 1wevA20 THR 70 HA -0.18 -0.00 0.27 -0.75 4.39 3.72 1wevA20 THR 70 HB -0.13 0.00 -0.02 -0.04 4.32 4.14 1wevA20 THR 70 HG23 -0.10 0.01 -0.10 -0.04 1.22 0.99 1wevA20 ARG 71 H -0.09 0.65 -0.33 -0.55 8.46 8.13 1wevA20 ARG 71 HA -0.06 -0.02 0.35 -0.75 4.34 3.85 1wevA20 ARG 71 HB2 -0.04 0.08 0.05 -0.04 1.90 1.95 1wevA20 ARG 71 HB3 -0.06 -0.11 0.05 -0.04 1.80 1.64 1wevA20 ARG 71 HG2 -0.06 0.18 -0.00 -0.04 1.67 1.75 1wevA20 ARG 71 HG3 -0.05 0.01 -0.05 -0.04 1.67 1.53 1wevA20 ARG 71 HD2 -0.03 -0.11 -0.03 -0.04 3.22 3.00 1wevA20 ARG 71 HD3 -0.02 -0.00 0.05 -0.04 3.22 3.20 1wevA20 GLN 72 H -0.08 0.28 -0.28 -0.55 8.47 7.84 1wevA20 GLN 72 HA -0.05 0.07 0.47 -0.75 4.36 4.10 1wevA20 GLN 72 HB2 -0.09 0.05 0.29 -0.04 2.15 2.36 1wevA20 GLN 72 HB3 -0.06 -0.05 0.01 -0.04 2.02 1.88 1wevA20 GLN 72 HG2 -0.04 0.14 0.17 -0.04 2.40 2.63 1wevA20 GLN 72 HG3 -0.04 -0.08 0.07 -0.04 2.39 2.30 1wevA20 GLN 72 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1wevA20 GLN 72 HE22 -0.02 -0.04 -0.00 -0.04 7.69 7.59 1wevA20 MET 73 H -0.13 0.30 0.02 -0.55 8.47 8.11 1wevA20 MET 73 HA -0.10 -0.01 0.30 -0.75 4.52 3.96 1wevA20 MET 73 HB2 -0.17 0.04 0.03 -0.04 2.15 2.01 1wevA20 MET 73 HB3 -0.14 -0.04 -0.01 -0.04 2.03 1.81 1wevA20 MET 73 HG2 -0.20 0.02 0.02 -0.04 2.63 2.43 1wevA20 MET 73 HG3 -0.27 -0.00 -0.03 -0.04 2.56 2.21 1wevA20 MET 73 HE3 -1.40 -0.03 -0.06 -0.04 2.10 0.57 1wevA20 LYS 74 H -0.08 0.35 -0.60 -0.55 8.42 7.52 1wevA20 LYS 74 HA -0.05 -0.10 0.41 -0.75 4.32 3.82 1wevA20 LYS 74 HB2 -0.05 0.24 0.04 -0.04 1.87 2.05 1wevA20 LYS 74 HB3 -0.04 -0.18 -0.11 -0.04 1.79 1.42 1wevA20 LYS 74 HG2 -0.07 0.05 -0.00 -0.04 1.46 1.39 1wevA20 LYS 74 HG3 -0.06 -0.06 -0.10 -0.04 1.46 1.20 1wevA20 LYS 74 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.54 1wevA20 LYS 74 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1wevA20 LYS 74 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1wevA20 LYS 74 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.83 1wevA20 ARG 75 H -0.03 0.02 0.17 -0.55 8.46 8.07 1wevA20 ARG 75 HA -0.03 0.27 0.63 -0.75 4.34 4.46 1wevA20 ARG 75 HB2 -0.02 0.02 0.02 -0.04 1.90 1.88 1wevA20 ARG 75 HB3 -0.02 0.09 0.03 -0.04 1.80 1.86 1wevA20 ARG 75 HG2 -0.02 -0.02 0.12 -0.04 1.67 1.70 1wevA20 ARG 75 HG3 -0.02 -0.07 0.05 -0.04 1.67 1.59 1wevA20 ARG 75 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.13 1wevA20 ARG 75 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.19 1wevA20 MET 76 H -0.03 0.03 0.02 -0.55 8.47 7.95 1wevA20 MET 76 HA -0.02 0.18 0.63 -0.75 4.52 4.57 1wevA20 MET 76 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.17 1wevA20 MET 76 HB3 -0.02 0.02 0.23 -0.04 2.03 2.22 1wevA20 MET 76 HG2 -0.02 -0.03 -0.04 -0.04 2.63 2.51 1wevA20 MET 76 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 1wevA20 MET 76 HE3 -0.01 -0.01 0.04 -0.04 2.10 2.08 1wevA20 ALA 77 H -0.03 0.31 -1.13 -0.55 8.40 7.00 1wevA20 ALA 77 HA -0.03 0.14 0.78 -0.75 4.34 4.48 1wevA20 ALA 77 HB3 -0.04 0.00 0.04 -0.04 1.41 1.38 1wevA20 GLN 78 H -0.02 0.18 -0.11 -0.55 8.47 7.97 1wevA20 GLN 78 HA -0.02 0.18 0.89 -0.75 4.36 4.66 1wevA20 GLN 78 HB2 -0.02 -0.10 0.05 -0.04 2.15 2.04 1wevA20 GLN 78 HB3 -0.02 0.17 -0.09 -0.04 2.02 2.04 1wevA20 GLN 78 HG2 -0.02 0.18 0.11 -0.04 2.40 2.63 1wevA20 GLN 78 HG3 -0.01 -0.13 -0.19 -0.04 2.39 2.02 1wevA20 GLN 78 HE21 -0.01 -0.18 -0.03 -0.04 6.97 6.71 1wevA20 GLN 78 HE22 -0.01 0.18 0.06 -0.04 7.69 7.88 1wevA20 LYS 79 H -0.01 0.23 0.07 -0.55 8.42 8.14 1wevA20 LYS 79 HA -0.01 0.17 0.96 -0.75 4.32 4.68 1wevA20 LYS 79 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.88 1wevA20 LYS 79 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 1wevA20 LYS 79 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 1wevA20 LYS 79 HG3 -0.01 0.00 -0.26 -0.04 1.46 1.15 1wevA20 LYS 79 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1wevA20 LYS 79 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1wevA20 LYS 79 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 1wevA20 LYS 79 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1wevA20 ASN 80 H -0.01 0.20 0.08 -0.55 8.53 8.26 1wevA20 ASN 80 HA -0.01 0.06 0.31 -0.75 4.76 4.36 1wevA20 ASN 80 HB2 -0.00 0.00 0.19 -0.04 2.88 3.03 1wevA20 ASN 80 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.76 1wevA20 ASN 80 HD21 -0.01 -0.04 -0.20 -0.04 7.03 6.74 1wevA20 ASN 80 HD22 -0.01 0.01 -0.16 -0.04 7.74 7.54 1wevA20 GLN 81 H -0.01 0.00 -0.39 -0.55 8.47 7.53 1wevA20 GLN 81 HA -0.01 0.16 0.69 -0.75 4.36 4.45 1wevA20 GLN 81 HB2 -0.01 0.04 0.02 -0.04 2.15 2.16 1wevA20 GLN 81 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 1wevA20 GLN 81 HG2 -0.01 0.03 -0.16 -0.04 2.40 2.22 1wevA20 GLN 81 HG3 -0.01 0.03 0.04 -0.04 2.39 2.40 1wevA20 GLN 81 HE21 -0.01 0.14 0.02 -0.04 6.97 7.09 1wevA20 GLN 81 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1wevA20 LYS 82 H -0.01 0.16 0.10 -0.55 8.42 8.12 1wevA20 LYS 82 HA -0.01 0.20 0.69 -0.75 4.32 4.45 1wevA20 LYS 82 HB2 -0.00 0.00 0.19 -0.04 1.87 2.01 1wevA20 LYS 82 HB3 -0.00 0.03 0.07 -0.04 1.79 1.84 1wevA20 LYS 82 HG2 -0.00 -0.01 0.09 -0.04 1.46 1.49 1wevA20 LYS 82 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1wevA20 LYS 82 HD2 -0.00 0.00 0.06 -0.04 1.69 1.71 1wevA20 LYS 82 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 1wevA20 LYS 82 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 1wevA20 LYS 82 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 1wevA20 SER 83 H -0.01 0.25 -0.60 -0.55 8.46 7.55 1wevA20 SER 83 HA -0.01 0.18 0.78 -0.75 4.49 4.68 1wevA20 SER 83 HB2 -0.01 -0.04 -0.09 -0.04 3.95 3.77 1wevA20 SER 83 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.87 1wevA20 GLY 84 H -0.01 0.11 -0.02 -0.55 8.43 7.96 1wevA20 GLY 84 HA2 -0.02 0.17 0.62 -0.51 4.01 4.28 1wevA20 GLY 84 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.81 1wevA20 PRO 85 HA -0.02 0.00 0.43 -0.51 4.44 4.34 1wevA20 PRO 85 HB2 -0.03 0.15 0.00 -0.04 2.28 2.36 1wevA20 PRO 85 HB3 -0.03 -0.06 0.05 -0.04 2.02 1.94 1wevA20 PRO 85 HG2 -0.03 0.03 -0.10 -0.04 2.03 1.89 1wevA20 PRO 85 HG3 -0.04 0.24 -0.05 -0.04 2.03 2.15 1wevA20 PRO 85 HD2 -0.02 0.13 0.10 -0.04 3.68 3.85 1wevA20 PRO 85 HD3 -0.02 0.03 -0.03 -0.04 3.65 3.59 1wevA20 SER 86 H -0.02 0.06 0.17 -0.55 8.46 8.12 1wevA20 SER 86 HA -0.02 0.18 0.78 -0.75 4.49 4.68 1wevA20 SER 86 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 1wevA20 SER 86 HB3 -0.01 0.01 0.08 -0.04 3.93 3.96 1wevA20 SER 87 H -0.01 0.24 0.21 -0.55 8.46 8.34 1wevA20 SER 87 HA -0.02 0.14 0.68 -0.75 4.49 4.53 1wevA20 SER 87 HB2 -0.02 0.10 -0.27 -0.04 3.95 3.72 1wevA20 SER 87 HB3 -0.02 0.03 -0.06 -0.04 3.93 3.84 1wevA20 GLY 88 H -0.01 0.11 0.05 -0.55 8.43 8.04 1wevA20 GLY 88 HA2 -0.01 0.27 0.77 -0.51 4.01 4.53 1wevA20 GLY 88 HA3 -0.00 0.06 0.16 -0.51 4.01 3.71