============================================================================= 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 -1.113 23.976 6.586 -99.200 -91.000 HIS 40 0.900 -10.213 6.066 -1.138 -99.200 -91.000 TYR 43 0.840 -0.531 4.706 5.765 -99.200 -91.000 HIS 44 0.900 6.015 10.485 2.462 -99.200 -91.000 HIS 48 0.900 1.964 0.957 4.091 -99.200 -91.000 TRP 64 1.040 0.305 0.658 -1.709 -99.200 -91.000 TRP6 64 1.020 0.036 1.842 0.314 -99.200 -91.000 TYR 65 0.840 -6.651 -2.673 -0.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wevA4 GLY 1 HA2 0.00 -0.11 0.22 -0.51 4.01 3.62 1wevA4 GLY 1 HA3 0.00 -0.06 0.14 -0.51 4.01 3.58 1wevA4 SER 2 H 0.01 0.03 0.12 -0.55 8.46 8.06 1wevA4 SER 2 HA 0.00 0.15 0.41 -0.75 4.49 4.30 1wevA4 SER 2 HB2 0.01 -0.03 0.19 -0.04 3.95 4.07 1wevA4 SER 2 HB3 0.00 -0.09 0.10 -0.04 3.93 3.90 1wevA4 SER 3 H 0.00 -0.10 -0.27 -0.55 8.46 7.55 1wevA4 SER 3 HA -0.00 -0.00 0.40 -0.75 4.49 4.14 1wevA4 SER 3 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 1wevA4 SER 3 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 1wevA4 GLY 4 H -0.00 -0.00 0.13 -0.55 8.43 8.01 1wevA4 GLY 4 HA2 -0.00 -0.07 0.39 -0.51 4.01 3.83 1wevA4 GLY 4 HA3 -0.00 0.18 0.66 -0.51 4.01 4.34 1wevA4 SER 5 H -0.00 0.11 0.08 -0.55 8.46 8.10 1wevA4 SER 5 HA -0.00 0.26 0.74 -0.75 4.49 4.73 1wevA4 SER 5 HB2 -0.00 0.04 0.17 -0.04 3.95 4.12 1wevA4 SER 5 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 1wevA4 SER 6 H -0.00 0.26 -0.57 -0.55 8.46 7.60 1wevA4 SER 6 HA 0.00 0.14 0.75 -0.75 4.49 4.62 1wevA4 SER 6 HB2 0.00 -0.05 -0.00 -0.04 3.95 3.85 1wevA4 SER 6 HB3 0.00 0.07 0.04 -0.04 3.93 4.00 1wevA4 GLY 7 H 0.00 0.27 -0.05 -0.55 8.43 8.11 1wevA4 GLY 7 HA2 0.00 0.08 0.26 -0.51 4.01 3.85 1wevA4 GLY 7 HA3 0.01 -0.03 0.41 -0.51 4.01 3.88 1wevA4 ALA 8 H 0.01 0.11 0.07 -0.55 8.40 8.04 1wevA4 ALA 8 HA 0.01 -0.03 0.27 -0.75 4.34 3.84 1wevA4 ALA 8 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 1wevA4 ASP 9 H 0.02 0.05 -0.23 -0.55 8.40 7.69 1wevA4 ASP 9 HA 0.03 0.20 0.86 -0.75 4.63 4.97 1wevA4 ASP 9 HB2 0.01 -0.04 0.09 -0.04 2.71 2.73 1wevA4 ASP 9 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.64 1wevA4 ASP 10 H 0.07 0.25 -0.02 -0.55 8.40 8.16 1wevA4 ASP 10 HA 0.07 0.18 0.94 -0.75 4.63 5.07 1wevA4 ASP 10 HB2 0.03 -0.01 -0.06 -0.04 2.71 2.63 1wevA4 ASP 10 HB3 0.03 0.03 -0.05 -0.04 2.70 2.66 1wevA4 PHE 11 H 0.12 0.28 0.11 -0.55 8.34 8.30 1wevA4 PHE 11 HA -0.00 0.13 0.66 -0.75 4.62 4.65 1wevA4 PHE 11 HB2 -0.00 0.10 -0.35 -0.04 3.15 2.86 1wevA4 PHE 11 HB3 -0.00 -0.07 -0.03 -0.04 3.06 2.91 1wevA4 PHE 11 HD2 -0.00 0.01 0.03 -0.04 7.28 7.27 1wevA4 PHE 11 HE2 -0.00 0.04 0.02 -0.04 7.38 7.40 1wevA4 PHE 11 HZ -0.00 0.04 0.02 -0.04 7.32 7.34 1wevA4 ALA 12 H -0.54 0.23 0.11 -0.55 8.40 7.65 1wevA4 ALA 12 HA -0.09 0.07 0.33 -0.75 4.34 3.90 1wevA4 ALA 12 HB3 -0.20 0.04 0.05 -0.04 1.41 1.26 1wevA4 MET 13 H 0.16 0.06 -0.34 -0.55 8.47 7.80 1wevA4 MET 13 HA 0.07 -0.00 0.28 -0.75 4.52 4.12 1wevA4 MET 13 HB2 0.30 -0.05 -0.02 -0.04 2.15 2.34 1wevA4 MET 13 HB3 0.10 0.10 -0.08 -0.04 2.03 2.12 1wevA4 MET 13 HG2 0.46 -0.09 0.01 -0.04 2.63 2.97 1wevA4 MET 13 HG3 0.16 0.05 -0.01 -0.04 2.56 2.72 1wevA4 MET 13 HE3 0.12 0.01 -0.02 -0.04 2.10 2.16 1wevA4 GLU 14 H 0.12 0.28 -0.28 -0.55 8.60 8.18 1wevA4 GLU 14 HA 0.04 0.02 0.31 -0.75 4.29 3.91 1wevA4 GLU 14 HB2 0.06 -0.05 0.15 -0.04 2.09 2.20 1wevA4 GLU 14 HB3 0.04 -0.06 0.13 -0.04 1.99 2.06 1wevA4 GLU 14 HG2 0.02 0.07 -0.26 -0.04 2.34 2.12 1wevA4 GLU 14 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 1wevA4 MET 15 H 0.01 0.13 -0.08 -0.55 8.47 7.98 1wevA4 MET 15 HA -0.00 0.01 0.37 -0.75 4.52 4.15 1wevA4 MET 15 HB2 -0.02 0.02 0.15 -0.04 2.15 2.26 1wevA4 MET 15 HB3 -0.02 -0.00 -0.08 -0.04 2.03 1.89 1wevA4 MET 15 HG2 -0.01 0.03 0.03 -0.04 2.63 2.63 1wevA4 MET 15 HG3 -0.01 -0.05 0.04 -0.04 2.56 2.50 1wevA4 MET 15 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 1wevA4 GLY 16 H -0.01 0.15 -0.11 -0.55 8.43 7.92 1wevA4 GLY 16 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1wevA4 GLY 16 HA3 -0.01 0.24 0.80 -0.51 4.01 4.53 1wevA4 LEU 17 H -0.03 0.06 0.01 -0.55 8.37 7.86 1wevA4 LEU 17 HA -0.06 0.27 0.80 -0.75 4.35 4.60 1wevA4 LEU 17 HB2 -0.04 -0.01 0.15 -0.04 1.64 1.70 1wevA4 LEU 17 HB3 -0.04 0.08 -0.12 -0.04 1.64 1.53 1wevA4 LEU 17 HG -0.04 -0.03 -0.15 -0.04 1.64 1.38 1wevA4 LEU 17 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.82 1wevA4 LEU 17 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 1wevA4 ALA 18 H -0.06 0.17 -0.12 -0.55 8.40 7.84 1wevA4 ALA 18 HA -0.10 0.33 0.96 -0.75 4.34 4.78 1wevA4 ALA 18 HB3 -0.02 -0.04 -0.29 -0.04 1.41 1.02 1wevA4 CYS 19 H -0.24 0.35 0.19 -0.55 8.50 8.25 1wevA4 CYS 19 HA -0.25 0.11 0.21 -0.75 4.58 3.89 1wevA4 CYS 19 HB2 -0.19 -0.14 0.12 -0.04 2.97 2.71 1wevA4 CYS 19 HB3 -0.60 0.12 0.09 -0.04 2.97 2.55 1wevA4 VAL 20 H -0.38 0.35 0.39 -0.55 8.24 8.05 1wevA4 VAL 20 HA -0.11 0.26 0.85 -0.75 4.13 4.39 1wevA4 VAL 20 HB -0.20 0.03 0.08 -0.04 2.12 1.99 1wevA4 VAL 20 HG13 -0.95 -0.06 0.04 -0.04 0.97 -0.04 1wevA4 VAL 20 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 1wevA4 VAL 21 H -0.12 -0.09 0.14 -0.55 8.24 7.62 1wevA4 VAL 21 HA 0.06 0.18 0.45 -0.75 4.13 4.06 1wevA4 VAL 21 HB 0.13 -0.25 0.22 -0.04 2.12 2.17 1wevA4 VAL 21 HG13 0.11 0.06 -0.09 -0.04 0.97 1.01 1wevA4 VAL 21 HG23 0.27 0.02 -0.02 -0.04 0.95 1.18 1wevA4 CYS 22 H 0.09 -0.02 0.03 -0.55 8.50 8.05 1wevA4 CYS 22 HA 0.04 0.26 0.62 -0.75 4.58 4.75 1wevA4 CYS 22 HB2 0.03 0.08 0.06 -0.04 2.97 3.10 1wevA4 CYS 22 HB3 0.05 0.00 0.04 -0.04 2.97 3.02 1wevA4 ARG 23 H 0.03 -0.15 -0.67 -0.55 8.46 7.11 1wevA4 ARG 23 HA 0.00 0.40 0.13 -0.75 4.34 4.12 1wevA4 ARG 23 HB2 0.03 0.16 -0.06 -0.04 1.90 2.00 1wevA4 ARG 23 HB3 0.03 -0.05 0.11 -0.04 1.80 1.85 1wevA4 ARG 23 HG2 0.01 -0.04 -0.06 -0.04 1.67 1.55 1wevA4 ARG 23 HG3 -0.01 0.03 -0.14 -0.04 1.67 1.52 1wevA4 ARG 23 HD2 0.01 0.31 -0.16 -0.04 3.22 3.34 1wevA4 ARG 23 HD3 0.02 -0.22 -0.83 -0.04 3.22 2.15 1wevA4 GLN 24 H 0.10 -0.05 -0.08 -0.55 8.47 7.89 1wevA4 GLN 24 HA 0.04 0.25 0.80 -0.75 4.36 4.70 1wevA4 GLN 24 HB2 0.10 -0.03 -0.08 -0.04 2.15 2.09 1wevA4 GLN 24 HB3 0.04 -0.17 0.14 -0.04 2.02 1.99 1wevA4 GLN 24 HG2 0.03 0.15 -0.15 -0.04 2.40 2.39 1wevA4 GLN 24 HG3 0.05 0.09 -0.60 -0.04 2.39 1.88 1wevA4 GLN 24 HE21 0.02 0.11 -0.03 -0.04 6.97 7.02 1wevA4 GLN 24 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1wevA4 MET 25 H 0.05 0.09 0.18 -0.55 8.47 8.24 1wevA4 MET 25 HA 0.07 0.32 1.00 -0.75 4.52 5.15 1wevA4 MET 25 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 1wevA4 MET 25 HB3 -0.00 0.08 0.07 -0.04 2.03 2.13 1wevA4 MET 25 HG2 -0.03 -0.02 -0.18 -0.04 2.63 2.36 1wevA4 MET 25 HG3 -0.02 0.05 -0.53 -0.04 2.56 2.02 1wevA4 MET 25 HE3 -0.05 -0.00 -0.17 -0.04 2.10 1.84 1wevA4 THR 26 H 0.04 -0.13 0.10 -0.55 8.28 7.74 1wevA4 THR 26 HA -0.00 0.02 0.40 -0.75 4.39 4.05 1wevA4 THR 26 HB -0.09 -0.04 0.08 -0.04 4.32 4.23 1wevA4 THR 26 HG23 -0.05 0.04 -0.05 -0.04 1.22 1.12 1wevA4 VAL 27 H -0.00 0.12 0.28 -0.55 8.24 8.09 1wevA4 VAL 27 HA -0.02 0.25 0.84 -0.75 4.13 4.44 1wevA4 VAL 27 HB 0.02 -0.10 0.19 -0.04 2.12 2.20 1wevA4 VAL 27 HG13 0.17 0.02 -0.23 -0.04 0.97 0.89 1wevA4 VAL 27 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 1wevA4 ALA 28 H -0.00 0.51 0.13 -0.55 8.40 8.50 1wevA4 ALA 28 HA -0.01 0.05 0.40 -0.75 4.34 4.03 1wevA4 ALA 28 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.39 1wevA4 SER 29 H -0.01 0.16 0.12 -0.55 8.46 8.19 1wevA4 SER 29 HA -0.01 -0.00 0.37 -0.75 4.49 4.10 1wevA4 SER 29 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 1wevA4 SER 29 HB3 -0.01 0.02 0.16 -0.04 3.93 4.07 1wevA4 GLY 30 H -0.01 0.11 0.16 -0.55 8.43 8.15 1wevA4 GLY 30 HA2 -0.00 -0.12 0.46 -0.51 4.01 3.84 1wevA4 GLY 30 HA3 0.00 0.19 0.64 -0.51 4.01 4.33 1wevA4 ASN 31 H -0.00 0.39 -0.90 -0.55 8.53 7.46 1wevA4 ASN 31 HA 0.01 0.20 0.86 -0.75 4.76 5.08 1wevA4 ASN 31 HB2 -0.02 -0.01 0.05 -0.04 2.88 2.86 1wevA4 ASN 31 HB3 -0.02 -0.06 0.09 -0.04 2.79 2.75 1wevA4 ASN 31 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.88 1wevA4 ASN 31 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.66 1wevA4 GLN 32 H -0.00 0.23 -0.18 -0.55 8.47 7.97 1wevA4 GLN 32 HA 0.03 0.12 0.81 -0.75 4.36 4.57 1wevA4 GLN 32 HB2 -0.05 0.06 -0.00 -0.04 2.15 2.12 1wevA4 GLN 32 HB3 -0.04 -0.01 0.16 -0.04 2.02 2.09 1wevA4 GLN 32 HG2 -0.01 0.04 -0.18 -0.04 2.40 2.21 1wevA4 GLN 32 HG3 -0.02 -0.12 -0.11 -0.04 2.39 2.10 1wevA4 GLN 32 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.80 1wevA4 GLN 32 HE22 -0.02 0.05 -0.05 -0.04 7.69 7.62 1wevA4 LEU 33 H -0.05 0.16 0.14 -0.55 8.37 8.08 1wevA4 LEU 33 HA -0.16 -0.03 0.76 -0.75 4.35 4.16 1wevA4 LEU 33 HB2 -0.13 0.04 0.05 -0.04 1.64 1.56 1wevA4 LEU 33 HB3 -0.24 0.08 -0.13 -0.04 1.64 1.31 1wevA4 LEU 33 HG -0.27 0.01 -0.14 -0.04 1.64 1.20 1wevA4 LEU 33 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.60 1wevA4 LEU 33 HD23 -0.93 -0.06 -0.15 -0.04 0.89 -0.29 1wevA4 VAL 34 H -0.34 0.10 0.02 -0.55 8.24 7.48 1wevA4 VAL 34 HA -0.44 0.24 0.78 -0.75 4.13 3.96 1wevA4 VAL 34 HB -1.43 0.06 0.01 -0.04 2.12 0.71 1wevA4 VAL 34 HG13 -2.03 0.01 -0.03 -0.04 0.97 -1.11 1wevA4 VAL 34 HG23 -0.58 0.01 -0.24 -0.04 0.95 0.10 1wevA4 GLU 35 H -0.37 0.28 0.13 -0.55 8.60 8.10 1wevA4 GLU 35 HA -0.01 0.23 0.86 -0.75 4.29 4.61 1wevA4 GLU 35 HB2 -0.07 0.00 -0.21 -0.04 2.09 1.77 1wevA4 GLU 35 HB3 -0.06 0.03 0.02 -0.04 1.99 1.93 1wevA4 GLU 35 HG2 -0.00 0.25 -0.27 -0.04 2.34 2.28 1wevA4 GLU 35 HG3 0.04 -0.03 -0.26 -0.04 2.34 2.04 1wevA4 CYS 36 H 0.24 0.43 0.12 -0.55 8.50 8.75 1wevA4 CYS 36 HA 0.35 0.25 0.41 -0.75 4.58 4.84 1wevA4 CYS 36 HB2 0.32 0.04 0.05 -0.04 2.97 3.34 1wevA4 CYS 36 HB3 0.20 -0.24 0.14 -0.04 2.97 3.02 1wevA4 GLN 37 H -0.14 0.18 0.36 -0.55 8.47 8.32 1wevA4 GLN 37 HA -0.46 0.28 0.80 -0.75 4.36 4.23 1wevA4 GLN 37 HB2 -0.40 -0.09 0.12 -0.04 2.15 1.75 1wevA4 GLN 37 HB3 -0.10 0.05 0.05 -0.04 2.02 1.97 1wevA4 GLN 37 HG2 -0.35 0.12 0.12 -0.04 2.40 2.25 1wevA4 GLN 37 HG3 -0.25 -0.04 0.04 -0.04 2.39 2.11 1wevA4 GLN 37 HE21 -0.04 0.05 0.01 -0.04 6.97 6.94 1wevA4 GLN 37 HE22 -0.06 -0.05 0.01 -0.04 7.69 7.55 1wevA4 GLU 38 H 0.23 -0.12 0.16 -0.55 8.60 8.32 1wevA4 GLU 38 HA 0.18 0.26 0.59 -0.75 4.29 4.57 1wevA4 GLU 38 HB2 0.21 -0.01 0.15 -0.04 2.09 2.39 1wevA4 GLU 38 HB3 0.11 -0.20 0.20 -0.04 1.99 2.05 1wevA4 GLU 38 HG2 0.07 0.08 0.02 -0.04 2.34 2.47 1wevA4 GLU 38 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 1wevA4 CYS 39 H 0.14 -0.09 0.10 -0.55 8.50 8.10 1wevA4 CYS 39 HA 0.14 0.23 0.43 -0.75 4.58 4.63 1wevA4 CYS 39 HB2 0.19 -0.13 -0.01 -0.04 2.97 2.98 1wevA4 CYS 39 HB3 0.14 0.11 0.06 -0.04 2.97 3.24 1wevA4 HIS 40 H 0.09 -0.22 -0.59 -0.55 8.41 7.14 1wevA4 HIS 40 HA 0.10 0.38 0.13 -0.75 4.63 4.48 1wevA4 HIS 40 HB2 0.06 0.24 -0.32 -0.04 3.26 3.20 1wevA4 HIS 40 HB3 0.04 -0.04 0.21 -0.04 3.20 3.37 1wevA4 HIS 40 HD2 0.06 0.26 -0.25 -0.04 6.97 6.99 1wevA4 HIS 40 HE1 0.03 -0.09 0.05 -0.04 7.75 7.70 1wevA4 ASN 41 H 0.21 -0.17 -0.14 -0.55 8.53 7.88 1wevA4 ASN 41 HA 0.07 0.32 0.85 -0.75 4.76 5.24 1wevA4 ASN 41 HB2 0.35 -0.18 -0.04 -0.04 2.88 2.96 1wevA4 ASN 41 HB3 -0.04 0.03 -0.04 -0.04 2.79 2.70 1wevA4 ASN 41 HD21 -0.00 -0.03 -0.00 -0.04 7.03 6.95 1wevA4 ASN 41 HD22 0.06 0.06 -0.04 -0.04 7.74 7.78 1wevA4 LEU 42 H -0.08 0.23 0.13 -0.55 8.37 8.10 1wevA4 LEU 42 HA -0.08 0.40 0.82 -0.75 4.35 4.73 1wevA4 LEU 42 HB2 -0.15 0.15 0.19 -0.04 1.64 1.79 1wevA4 LEU 42 HB3 -0.21 -0.15 -0.31 -0.04 1.64 0.93 1wevA4 LEU 42 HG -0.05 0.01 -0.05 -0.04 1.64 1.50 1wevA4 LEU 42 HD13 -0.09 0.04 -0.33 -0.04 0.93 0.51 1wevA4 LEU 42 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.57 1wevA4 TYR 43 H -0.14 0.84 0.23 -0.55 8.29 8.66 1wevA4 TYR 43 HA -0.01 -0.09 0.96 -0.75 4.56 4.67 1wevA4 TYR 43 HB2 -0.03 0.06 -0.06 -0.04 3.06 2.98 1wevA4 TYR 43 HB3 0.03 0.06 -0.11 -0.04 2.98 2.92 1wevA4 TYR 43 HD2 0.28 0.08 -0.21 -0.04 7.15 7.26 1wevA4 TYR 43 HE2 0.17 0.03 -0.08 -0.04 6.85 6.93 1wevA4 HIS 44 H 0.07 0.00 0.14 -0.55 8.41 8.08 1wevA4 HIS 44 HA -0.06 0.14 0.53 -0.75 4.63 4.49 1wevA4 HIS 44 HB2 0.04 -0.11 0.23 -0.04 3.26 3.38 1wevA4 HIS 44 HB3 0.02 -0.09 0.06 -0.04 3.20 3.15 1wevA4 HIS 44 HD2 -0.04 0.09 -0.29 -0.04 6.97 6.69 1wevA4 HIS 44 HE1 -0.02 -0.03 -0.38 -0.04 7.75 7.28 1wevA4 GLN 45 H 0.03 0.77 0.37 -0.55 8.47 9.09 1wevA4 GLN 45 HA 0.03 0.01 0.33 -0.75 4.36 3.97 1wevA4 GLN 45 HB2 0.03 -0.11 0.16 -0.04 2.15 2.19 1wevA4 GLN 45 HB3 0.03 0.37 0.18 -0.04 2.02 2.56 1wevA4 GLN 45 HG2 -0.12 -0.06 -0.09 -0.04 2.40 2.09 1wevA4 GLN 45 HG3 -0.10 0.10 -0.26 -0.04 2.39 2.09 1wevA4 GLN 45 HE21 -0.11 0.13 -0.16 -0.04 6.97 6.78 1wevA4 GLN 45 HE22 -0.05 -0.15 -0.18 -0.04 7.69 7.27 1wevA4 ASP 46 H 0.13 -0.16 -0.92 -0.55 8.40 6.90 1wevA4 ASP 46 HA 0.09 0.22 0.77 -0.75 4.63 4.95 1wevA4 ASP 46 HB2 0.04 0.05 -0.06 -0.04 2.71 2.69 1wevA4 ASP 46 HB3 0.03 0.04 -0.01 -0.04 2.70 2.71 1wevA4 CYS 47 H 0.14 -0.07 0.04 -0.55 8.50 8.06 1wevA4 CYS 47 HA 0.12 0.05 0.32 -0.75 4.58 4.32 1wevA4 CYS 47 HB2 0.27 -0.14 0.18 -0.04 2.97 3.24 1wevA4 CYS 47 HB3 0.20 -0.04 0.09 -0.04 2.97 3.17 1wevA4 HIS 48 H 0.34 0.44 -0.61 -0.55 8.41 8.03 1wevA4 HIS 48 HA 0.21 -0.13 0.34 -0.75 4.63 4.30 1wevA4 HIS 48 HB2 0.34 -0.02 -0.23 -0.04 3.26 3.32 1wevA4 HIS 48 HB3 0.26 0.22 -0.28 -0.04 3.20 3.36 1wevA4 HIS 48 HD2 -0.44 0.01 0.02 -0.04 6.97 6.51 1wevA4 HIS 48 HE1 -0.55 0.16 0.23 -0.04 7.75 7.56 1wevA4 LYS 49 H -0.53 -0.09 0.13 -0.55 8.42 7.37 1wevA4 LYS 49 HA -0.05 0.12 0.41 -0.75 4.32 4.05 1wevA4 LYS 49 HB2 -0.38 -0.15 0.23 -0.04 1.87 1.53 1wevA4 LYS 49 HB3 -0.14 0.02 0.03 -0.04 1.79 1.66 1wevA4 LYS 49 HG2 -0.10 -0.01 0.04 -0.04 1.46 1.35 1wevA4 LYS 49 HG3 -0.06 0.06 0.06 -0.04 1.46 1.48 1wevA4 LYS 49 HD2 -0.04 0.10 0.03 -0.04 1.69 1.74 1wevA4 LYS 49 HD3 -0.20 -0.14 0.11 -0.04 1.68 1.40 1wevA4 LYS 49 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1wevA4 LYS 49 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 1wevA4 PRO 50 HA 0.02 0.04 0.43 -0.51 4.44 4.41 1wevA4 PRO 50 HB2 0.10 0.06 -0.05 -0.04 2.28 2.36 1wevA4 PRO 50 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1wevA4 PRO 50 HG2 0.30 0.05 0.08 -0.04 2.03 2.42 1wevA4 PRO 50 HG3 -0.08 -0.01 0.07 -0.04 2.03 1.98 1wevA4 PRO 50 HD2 -0.76 -0.11 0.13 -0.04 3.68 2.90 1wevA4 PRO 50 HD3 -0.28 0.08 0.16 -0.04 3.65 3.58 1wevA4 GLN 51 H 0.06 0.11 0.22 -0.55 8.47 8.30 1wevA4 GLN 51 HA 0.11 0.27 0.43 -0.75 4.36 4.41 1wevA4 GLN 51 HB2 0.05 -0.09 0.21 -0.04 2.15 2.27 1wevA4 GLN 51 HB3 0.06 -0.03 0.03 -0.04 2.02 2.03 1wevA4 GLN 51 HG2 0.05 -0.01 0.06 -0.04 2.40 2.46 1wevA4 GLN 51 HG3 0.05 0.16 0.13 -0.04 2.39 2.69 1wevA4 GLN 51 HE21 0.03 0.10 0.06 -0.04 6.97 7.12 1wevA4 GLN 51 HE22 0.02 -0.05 0.04 -0.04 7.69 7.65 1wevA4 VAL 52 H 0.17 0.54 0.43 -0.55 8.24 8.83 1wevA4 VAL 52 HA 0.17 -0.01 0.65 -0.75 4.13 4.18 1wevA4 VAL 52 HB 0.06 -0.10 0.20 -0.04 2.12 2.24 1wevA4 VAL 52 HG13 0.04 0.02 0.01 -0.04 0.97 1.00 1wevA4 VAL 52 HG23 0.52 0.03 0.04 -0.04 0.95 1.50 1wevA4 THR 53 H 0.08 0.09 0.21 -0.55 8.28 8.10 1wevA4 THR 53 HA 0.03 0.30 0.83 -0.75 4.39 4.79 1wevA4 THR 53 HB 0.02 -0.16 0.16 -0.04 4.32 4.31 1wevA4 THR 53 HG23 0.04 0.06 -0.03 -0.04 1.22 1.24 1wevA4 ASP 54 H 0.01 0.17 0.22 -0.55 8.40 8.25 1wevA4 ASP 54 HA -0.03 0.17 0.51 -0.75 4.63 4.53 1wevA4 ASP 54 HB2 -0.01 0.08 0.01 -0.04 2.71 2.75 1wevA4 ASP 54 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.78 1wevA4 LYS 55 H 0.00 0.10 0.07 -0.55 8.42 8.05 1wevA4 LYS 55 HA 0.00 0.08 0.32 -0.75 4.32 3.97 1wevA4 LYS 55 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 1wevA4 LYS 55 HB3 0.01 0.04 -0.05 -0.04 1.79 1.75 1wevA4 LYS 55 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 1wevA4 LYS 55 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 1wevA4 LYS 55 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1wevA4 LYS 55 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1wevA4 LYS 55 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1wevA4 LYS 55 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 1wevA4 GLU 56 H 0.02 -0.06 -0.90 -0.55 8.60 7.10 1wevA4 GLU 56 HA 0.03 0.09 0.53 -0.75 4.29 4.19 1wevA4 GLU 56 HB2 0.05 0.02 0.08 -0.04 2.09 2.19 1wevA4 GLU 56 HB3 0.09 0.07 -0.05 -0.04 1.99 2.06 1wevA4 GLU 56 HG2 0.05 -0.08 -0.04 -0.04 2.34 2.24 1wevA4 GLU 56 HG3 0.09 0.03 0.00 -0.04 2.34 2.42 1wevA4 VAL 57 H -0.03 0.30 0.12 -0.55 8.24 8.08 1wevA4 VAL 57 HA -0.12 0.01 0.32 -0.75 4.13 3.60 1wevA4 VAL 57 HB -0.11 0.04 0.16 -0.04 2.12 2.17 1wevA4 VAL 57 HG13 -0.06 -0.00 -0.11 -0.04 0.97 0.75 1wevA4 VAL 57 HG23 -0.23 0.01 0.08 -0.04 0.95 0.77 1wevA4 ASN 58 H -0.02 0.40 -0.72 -0.55 8.53 7.64 1wevA4 ASN 58 HA -0.03 -0.01 0.34 -0.75 4.76 4.31 1wevA4 ASN 58 HB2 -0.01 0.14 -0.01 -0.04 2.88 2.96 1wevA4 ASN 58 HB3 -0.01 -0.04 -0.08 -0.04 2.79 2.62 1wevA4 ASN 58 HD21 -0.01 -0.04 -0.31 -0.04 7.03 6.63 1wevA4 ASN 58 HD22 -0.01 -0.09 -0.16 -0.04 7.74 7.43 1wevA4 ASP 59 H -0.00 0.26 -0.03 -0.55 8.40 8.07 1wevA4 ASP 59 HA -0.00 -0.06 0.37 -0.75 4.63 4.18 1wevA4 ASP 59 HB2 0.01 0.02 0.20 -0.04 2.71 2.91 1wevA4 ASP 59 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 1wevA4 PRO 60 HA -0.01 0.19 0.55 -0.51 4.44 4.65 1wevA4 PRO 60 HB2 -0.00 -0.00 0.02 -0.04 2.28 2.25 1wevA4 PRO 60 HB3 -0.01 0.06 0.17 -0.04 2.02 2.19 1wevA4 PRO 60 HG2 -0.00 -0.06 0.13 -0.04 2.03 2.06 1wevA4 PRO 60 HG3 -0.00 0.03 0.10 -0.04 2.03 2.11 1wevA4 PRO 60 HD2 -0.00 -0.01 0.22 -0.04 3.68 3.85 1wevA4 PRO 60 HD3 -0.01 0.21 0.13 -0.04 3.65 3.94 1wevA4 ARG 61 H -0.00 0.10 -0.08 -0.55 8.46 7.93 1wevA4 ARG 61 HA -0.00 0.20 0.65 -0.75 4.34 4.43 1wevA4 ARG 61 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 1wevA4 ARG 61 HB3 0.00 0.00 0.17 -0.04 1.80 1.93 1wevA4 ARG 61 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.57 1wevA4 ARG 61 HG3 0.00 -0.01 0.02 -0.04 1.67 1.65 1wevA4 ARG 61 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.13 1wevA4 ARG 61 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 1wevA4 LEU 62 H -0.00 0.39 -0.90 -0.55 8.37 7.32 1wevA4 LEU 62 HA 0.01 0.08 0.84 -0.75 4.35 4.52 1wevA4 LEU 62 HB2 0.02 -0.10 -0.07 -0.04 1.64 1.45 1wevA4 LEU 62 HB3 0.02 0.41 0.02 -0.04 1.64 2.05 1wevA4 LEU 62 HG 0.07 -0.03 -0.62 -0.04 1.64 1.02 1wevA4 LEU 62 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 1wevA4 LEU 62 HD23 0.09 0.02 -0.18 -0.04 0.89 0.78 1wevA4 VAL 63 H -0.01 0.14 0.08 -0.55 8.24 7.89 1wevA4 VAL 63 HA -0.11 0.16 0.68 -0.75 4.13 4.10 1wevA4 VAL 63 HB -0.08 0.05 0.03 -0.04 2.12 2.08 1wevA4 VAL 63 HG13 -0.00 -0.00 0.12 -0.04 0.97 1.04 1wevA4 VAL 63 HG23 -0.48 0.01 -0.14 -0.04 0.95 0.30 1wevA4 TRP 64 H -0.02 0.30 0.20 -0.55 7.97 7.91 1wevA4 TRP 64 HA -0.16 0.12 0.76 -0.75 4.62 4.59 1wevA4 TRP 64 HB2 -0.11 0.10 0.00 -0.04 3.23 3.18 1wevA4 TRP 64 HB3 -0.15 0.23 0.07 -0.04 3.23 3.34 1wevA4 TRP 64 HD1 -0.04 0.02 -0.04 -0.04 7.22 7.12 1wevA4 TRP 64 HE1 0.01 0.01 -0.00 -0.04 10.20 10.18 1wevA4 TRP 64 HE3 -0.11 0.03 -0.87 -0.04 7.59 6.60 1wevA4 TRP 64 HZ2 -0.20 0.06 -0.06 -0.04 7.44 7.19 1wevA4 TRP 64 HZ3 -0.11 -0.07 -0.31 -0.04 7.13 6.60 1wevA4 TRP 64 HH2 -1.49 -0.13 -0.12 -0.04 7.19 5.42 1wevA4 TYR 65 H -1.08 0.28 0.19 -0.55 8.29 7.12 1wevA4 TYR 65 HA -0.29 -0.04 0.95 -0.75 4.56 4.43 1wevA4 TYR 65 HB2 -0.35 0.09 -0.00 -0.04 3.06 2.75 1wevA4 TYR 65 HB3 -0.27 -0.07 0.01 -0.04 2.98 2.61 1wevA4 TYR 65 HD2 -0.12 -0.11 0.05 -0.04 7.15 6.93 1wevA4 TYR 65 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 1wevA4 CYS 66 H -0.13 0.07 0.20 -0.55 8.50 8.09 1wevA4 CYS 66 HA -0.51 0.28 0.91 -0.75 4.58 4.51 1wevA4 CYS 66 HB2 -0.59 0.05 0.05 -0.04 2.97 2.43 1wevA4 CYS 66 HB3 -0.13 0.10 -0.02 -0.04 2.97 2.88 1wevA4 ALA 67 H -0.09 0.25 0.17 -0.55 8.40 8.18 1wevA4 ALA 67 HA -0.16 0.08 0.34 -0.75 4.34 3.84 1wevA4 ALA 67 HB3 -0.23 0.06 0.11 -0.04 1.41 1.31 1wevA4 ARG 68 H -0.08 0.05 -0.29 -0.55 8.46 7.59 1wevA4 ARG 68 HA -0.02 0.10 0.32 -0.75 4.34 4.00 1wevA4 ARG 68 HB2 0.04 -0.14 0.04 -0.04 1.90 1.80 1wevA4 ARG 68 HB3 0.04 0.08 -0.04 -0.04 1.80 1.84 1wevA4 ARG 68 HG2 0.06 -0.04 0.04 -0.04 1.67 1.69 1wevA4 ARG 68 HG3 0.14 0.03 0.01 -0.04 1.67 1.81 1wevA4 ARG 68 HD2 0.07 0.05 0.01 -0.04 3.22 3.30 1wevA4 ARG 68 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 1wevA4 CYS 69 H -0.05 0.31 -0.15 -0.55 8.50 8.07 1wevA4 CYS 69 HA -0.06 0.18 0.74 -0.75 4.58 4.68 1wevA4 CYS 69 HB2 -0.14 0.04 0.06 -0.04 2.97 2.89 1wevA4 CYS 69 HB3 -0.02 -0.02 0.11 -0.04 2.97 3.00 1wevA4 THR 70 H -0.13 0.44 -0.05 -0.55 8.28 7.99 1wevA4 THR 70 HA -0.20 -0.01 0.27 -0.75 4.39 3.71 1wevA4 THR 70 HB -0.13 0.02 -0.01 -0.04 4.32 4.16 1wevA4 THR 70 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.99 1wevA4 ARG 71 H -0.09 0.70 -0.23 -0.55 8.46 8.28 1wevA4 ARG 71 HA -0.07 -0.01 0.35 -0.75 4.34 3.86 1wevA4 ARG 71 HB2 -0.05 0.04 0.01 -0.04 1.90 1.86 1wevA4 ARG 71 HB3 -0.06 -0.12 0.02 -0.04 1.80 1.60 1wevA4 ARG 71 HG2 -0.06 0.20 -0.07 -0.04 1.67 1.70 1wevA4 ARG 71 HG3 -0.05 0.06 -0.12 -0.04 1.67 1.52 1wevA4 ARG 71 HD2 -0.04 -0.12 -0.08 -0.04 3.22 2.95 1wevA4 ARG 71 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 1wevA4 GLN 72 H -0.08 0.18 -0.35 -0.55 8.47 7.67 1wevA4 GLN 72 HA -0.05 0.10 0.46 -0.75 4.36 4.12 1wevA4 GLN 72 HB2 -0.08 -0.03 0.27 -0.04 2.15 2.28 1wevA4 GLN 72 HB3 -0.05 -0.04 0.03 -0.04 2.02 1.92 1wevA4 GLN 72 HG2 -0.03 0.01 0.05 -0.04 2.40 2.38 1wevA4 GLN 72 HG3 -0.04 0.26 0.27 -0.04 2.39 2.84 1wevA4 GLN 72 HE21 -0.01 0.05 0.02 -0.04 6.97 6.98 1wevA4 GLN 72 HE22 -0.01 -0.10 0.00 -0.04 7.69 7.54 1wevA4 MET 73 H -0.13 0.42 0.04 -0.55 8.47 8.25 1wevA4 MET 73 HA -0.09 0.01 0.30 -0.75 4.52 3.98 1wevA4 MET 73 HB2 -0.21 -0.00 0.01 -0.04 2.15 1.90 1wevA4 MET 73 HB3 -0.17 -0.04 -0.03 -0.04 2.03 1.75 1wevA4 MET 73 HG2 -0.16 0.02 0.00 -0.04 2.63 2.45 1wevA4 MET 73 HG3 -0.24 0.01 -0.02 -0.04 2.56 2.26 1wevA4 MET 73 HE3 -0.73 -0.03 -0.04 -0.04 2.10 1.25 1wevA4 LYS 74 H -0.10 0.51 -0.40 -0.55 8.42 7.87 1wevA4 LYS 74 HA -0.06 -0.18 0.29 -0.75 4.32 3.61 1wevA4 LYS 74 HB2 -0.06 0.33 0.07 -0.04 1.87 2.17 1wevA4 LYS 74 HB3 -0.05 -0.25 -0.07 -0.04 1.79 1.39 1wevA4 LYS 74 HG2 -0.08 0.09 0.00 -0.04 1.46 1.43 1wevA4 LYS 74 HG3 -0.06 -0.08 -0.11 -0.04 1.46 1.16 1wevA4 LYS 74 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 1wevA4 LYS 74 HD3 -0.05 -0.07 0.01 -0.04 1.68 1.52 1wevA4 LYS 74 HE2 -0.06 0.00 -0.04 -0.04 2.99 2.85 1wevA4 LYS 74 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1wevA4 ARG 75 H -0.04 0.01 0.20 -0.55 8.46 8.08 1wevA4 ARG 75 HA -0.03 0.17 0.42 -0.75 4.34 4.14 1wevA4 ARG 75 HB2 -0.03 -0.16 0.19 -0.04 1.90 1.86 1wevA4 ARG 75 HB3 -0.02 0.02 0.04 -0.04 1.80 1.80 1wevA4 ARG 75 HG2 -0.04 0.15 0.15 -0.04 1.67 1.89 1wevA4 ARG 75 HG3 -0.03 -0.06 0.08 -0.04 1.67 1.62 1wevA4 ARG 75 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 1wevA4 ARG 75 HD3 -0.03 0.08 0.05 -0.04 3.22 3.28 1wevA4 MET 76 H -0.03 0.04 0.01 -0.55 8.47 7.94 1wevA4 MET 76 HA -0.02 0.05 0.36 -0.75 4.52 4.16 1wevA4 MET 76 HB2 -0.02 -0.06 0.06 -0.04 2.15 2.08 1wevA4 MET 76 HB3 -0.02 0.05 -0.04 -0.04 2.03 1.98 1wevA4 MET 76 HG2 -0.02 0.03 0.06 -0.04 2.63 2.67 1wevA4 MET 76 HG3 -0.02 -0.04 0.08 -0.04 2.56 2.54 1wevA4 MET 76 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1wevA4 ALA 77 H -0.03 -0.03 -0.65 -0.55 8.40 7.14 1wevA4 ALA 77 HA -0.02 0.10 0.64 -0.75 4.34 4.30 1wevA4 ALA 77 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.42 1wevA4 GLN 78 H -0.02 0.32 -0.52 -0.55 8.47 7.70 1wevA4 GLN 78 HA -0.03 0.18 0.71 -0.75 4.36 4.47 1wevA4 GLN 78 HB2 -0.02 -0.13 0.05 -0.04 2.15 2.00 1wevA4 GLN 78 HB3 -0.03 0.09 0.21 -0.04 2.02 2.25 1wevA4 GLN 78 HG2 -0.02 0.16 0.14 -0.04 2.40 2.64 1wevA4 GLN 78 HG3 -0.02 -0.13 -0.07 -0.04 2.39 2.14 1wevA4 GLN 78 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1wevA4 GLN 78 HE22 -0.01 -0.08 -0.02 -0.04 7.69 7.54 1wevA4 LYS 79 H -0.02 0.29 0.21 -0.55 8.42 8.34 1wevA4 LYS 79 HA -0.01 0.07 0.68 -0.75 4.32 4.30 1wevA4 LYS 79 HB2 -0.02 0.09 -0.33 -0.04 1.87 1.57 1wevA4 LYS 79 HB3 -0.02 -0.01 -0.11 -0.04 1.79 1.61 1wevA4 LYS 79 HG2 -0.01 -0.05 0.12 -0.04 1.46 1.48 1wevA4 LYS 79 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1wevA4 LYS 79 HD2 -0.01 0.08 -0.42 -0.04 1.69 1.30 1wevA4 LYS 79 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1wevA4 LYS 79 HE2 -0.01 -0.01 -0.14 -0.04 2.99 2.79 1wevA4 LYS 79 HE3 -0.01 -0.00 -0.13 -0.04 2.99 2.81 1wevA4 ASN 80 H -0.01 0.13 0.12 -0.55 8.53 8.22 1wevA4 ASN 80 HA -0.01 0.10 0.65 -0.75 4.76 4.74 1wevA4 ASN 80 HB2 -0.01 0.01 0.08 -0.04 2.88 2.92 1wevA4 ASN 80 HB3 -0.01 -0.01 0.17 -0.04 2.79 2.90 1wevA4 ASN 80 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1wevA4 ASN 80 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 1wevA4 GLN 81 H -0.01 0.30 0.23 -0.55 8.47 8.44 1wevA4 GLN 81 HA -0.01 0.01 0.43 -0.75 4.36 4.05 1wevA4 GLN 81 HB2 -0.01 0.08 -0.51 -0.04 2.15 1.67 1wevA4 GLN 81 HB3 -0.01 0.08 -0.16 -0.04 2.02 1.89 1wevA4 GLN 81 HG2 -0.01 0.01 0.00 -0.04 2.40 2.37 1wevA4 GLN 81 HG3 -0.00 -0.23 0.17 -0.04 2.39 2.28 1wevA4 GLN 81 HE21 -0.00 -0.08 0.17 -0.04 6.97 7.01 1wevA4 GLN 81 HE22 -0.00 -0.05 0.08 -0.04 7.69 7.68 1wevA4 LYS 82 H -0.00 0.10 0.12 -0.55 8.42 8.08 1wevA4 LYS 82 HA -0.00 0.00 0.43 -0.75 4.32 3.99 1wevA4 LYS 82 HB2 -0.00 -0.02 0.15 -0.04 1.87 1.95 1wevA4 LYS 82 HB3 -0.00 -0.00 0.09 -0.04 1.79 1.84 1wevA4 LYS 82 HG2 0.00 0.11 -0.15 -0.04 1.46 1.38 1wevA4 LYS 82 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1wevA4 LYS 82 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1wevA4 LYS 82 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1wevA4 LYS 82 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1wevA4 LYS 82 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1wevA4 SER 83 H -0.00 0.12 0.27 -0.55 8.46 8.31 1wevA4 SER 83 HA -0.00 0.18 0.93 -0.75 4.49 4.85 1wevA4 SER 83 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 1wevA4 SER 83 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 1wevA4 GLY 84 H 0.00 0.15 0.01 -0.55 8.43 8.05 1wevA4 GLY 84 HA2 0.01 0.19 0.78 -0.51 4.01 4.48 1wevA4 GLY 84 HA3 0.01 -0.00 0.31 -0.51 4.01 3.81 1wevA4 PRO 85 HA 0.02 0.03 0.42 -0.51 4.44 4.40 1wevA4 PRO 85 HB2 0.02 0.03 -0.10 -0.04 2.28 2.19 1wevA4 PRO 85 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1wevA4 PRO 85 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1wevA4 PRO 85 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 1wevA4 PRO 85 HD2 0.01 0.16 0.11 -0.04 3.68 3.92 1wevA4 PRO 85 HD3 0.00 0.09 -0.09 -0.04 3.65 3.61 1wevA4 SER 86 H 0.04 0.15 0.05 -0.55 8.46 8.15 1wevA4 SER 86 HA 0.02 0.17 0.93 -0.75 4.49 4.86 1wevA4 SER 86 HB2 0.03 0.06 -0.01 -0.04 3.95 3.99 1wevA4 SER 86 HB3 0.05 0.04 0.17 -0.04 3.93 4.14 1wevA4 SER 87 H 0.02 0.22 -0.02 -0.55 8.46 8.13 1wevA4 SER 87 HA 0.03 0.06 0.30 -0.75 4.49 4.13 1wevA4 SER 87 HB2 0.00 0.03 -0.00 -0.04 3.95 3.94 1wevA4 SER 87 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1wevA4 GLY 88 H 0.01 -0.03 -0.44 -0.55 8.43 7.42 1wevA4 GLY 88 HA2 -0.01 -0.02 0.12 -0.51 4.01 3.58 1wevA4 GLY 88 HA3 -0.02 0.20 0.12 -0.51 4.01 3.80