============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 14 0.840 19.254 10.776 -1.445 -99.200 -91.000 HIS 21 0.900 -1.665 3.644 -4.186 -99.200 -91.000 PHE 23 1.000 -4.013 3.695 5.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jweA10 THR 1 HA -0.02 -0.03 0.17 -0.75 4.39 3.76 2jweA10 THR 1 HB -0.02 0.00 0.04 -0.04 4.32 4.31 2jweA10 THR 1 HG23 -0.01 0.00 0.07 -0.04 1.22 1.24 2jweA10 LYS 2 H -0.01 0.09 0.07 -0.55 8.42 8.02 2jweA10 LYS 2 HA -0.01 0.04 0.56 -0.75 4.32 4.16 2jweA10 LYS 2 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 2jweA10 LYS 2 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.86 2jweA10 LYS 2 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.32 2jweA10 LYS 2 HG3 -0.01 0.05 -0.27 -0.04 1.46 1.19 2jweA10 LYS 2 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 2jweA10 LYS 2 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 2jweA10 LYS 2 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2jweA10 LYS 2 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2jweA10 VAL 3 H -0.01 0.18 0.21 -0.55 8.24 8.06 2jweA10 VAL 3 HA -0.00 0.17 0.90 -0.75 4.13 4.44 2jweA10 VAL 3 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 2jweA10 VAL 3 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 2jweA10 VAL 3 HG23 -0.01 0.05 -0.23 -0.04 0.95 0.72 2jweA10 THR 4 H 0.01 0.24 0.09 -0.55 8.28 8.07 2jweA10 THR 4 HA 0.01 0.15 0.96 -0.75 4.39 4.75 2jweA10 THR 4 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 2jweA10 THR 4 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 2jweA10 LEU 5 H 0.04 0.18 0.13 -0.55 8.37 8.18 2jweA10 LEU 5 HA 0.07 0.21 0.89 -0.75 4.35 4.78 2jweA10 LEU 5 HB2 0.17 -0.01 0.00 -0.04 1.64 1.76 2jweA10 LEU 5 HB3 0.29 -0.01 -0.01 -0.04 1.64 1.87 2jweA10 LEU 5 HG 0.13 0.02 -0.08 -0.04 1.64 1.67 2jweA10 LEU 5 HD13 0.06 0.04 -0.10 -0.04 0.93 0.89 2jweA10 LEU 5 HD23 -0.00 -0.00 -0.28 -0.04 0.89 0.56 2jweA10 VAL 6 H 0.07 0.20 0.06 -0.55 8.24 8.02 2jweA10 VAL 6 HA 0.07 0.16 0.90 -0.75 4.13 4.51 2jweA10 VAL 6 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 2jweA10 VAL 6 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 2jweA10 VAL 6 HG23 0.03 0.05 -0.27 -0.04 0.95 0.72 2jweA10 LYS 7 H 0.04 0.15 0.04 -0.55 8.42 8.10 2jweA10 LYS 7 HA -0.24 0.04 0.57 -0.75 4.32 3.94 2jweA10 LYS 7 HB2 -0.69 -0.08 0.02 -0.04 1.87 1.09 2jweA10 LYS 7 HB3 -0.09 0.03 0.08 -0.04 1.79 1.76 2jweA10 LYS 7 HG2 -0.21 0.26 0.16 -0.04 1.46 1.63 2jweA10 LYS 7 HG3 -0.56 -0.21 -0.03 -0.04 1.46 0.61 2jweA10 LYS 7 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.54 2jweA10 LYS 7 HD3 -0.09 0.16 0.02 -0.04 1.68 1.72 2jweA10 LYS 7 HE2 -0.11 -0.11 -0.07 -0.04 2.99 2.66 2jweA10 LYS 7 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.93 2jweA10 SER 8 H -0.12 0.08 0.19 -0.55 8.46 8.06 2jweA10 SER 8 HA -0.04 0.10 0.51 -0.75 4.49 4.31 2jweA10 SER 8 HB2 -0.05 0.06 0.14 -0.04 3.95 4.06 2jweA10 SER 8 HB3 -0.06 0.00 0.12 -0.04 3.93 3.96 2jweA10 ARG 9 H -0.03 0.04 0.15 -0.55 8.46 8.08 2jweA10 ARG 9 HA -0.02 0.20 0.54 -0.75 4.34 4.30 2jweA10 ARG 9 HB2 -0.01 -0.08 0.21 -0.04 1.90 1.97 2jweA10 ARG 9 HB3 -0.01 0.05 0.02 -0.04 1.80 1.81 2jweA10 ARG 9 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 2jweA10 ARG 9 HG3 -0.01 0.07 -0.00 -0.04 1.67 1.69 2jweA10 ARG 9 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 2jweA10 ARG 9 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.20 2jweA10 LYS 10 H -0.02 0.04 0.10 -0.55 8.42 7.99 2jweA10 LYS 10 HA -0.02 0.13 0.42 -0.75 4.32 4.10 2jweA10 LYS 10 HB2 -0.01 0.04 0.04 -0.04 1.87 1.89 2jweA10 LYS 10 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 2jweA10 LYS 10 HG2 -0.02 -0.01 0.09 -0.04 1.46 1.48 2jweA10 LYS 10 HG3 -0.02 -0.11 0.03 -0.04 1.46 1.32 2jweA10 LYS 10 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.55 2jweA10 LYS 10 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 2jweA10 LYS 10 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 2jweA10 LYS 10 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 2jweA10 ASN 11 H -0.04 -0.06 -0.32 -0.55 8.53 7.57 2jweA10 ASN 11 HA -0.04 0.16 0.75 -0.75 4.76 4.88 2jweA10 ASN 11 HB2 -0.04 -0.03 0.03 -0.04 2.88 2.80 2jweA10 ASN 11 HB3 -0.06 -0.05 0.05 -0.04 2.79 2.70 2jweA10 ASN 11 HD21 -0.08 -0.12 -0.15 -0.04 7.03 6.64 2jweA10 ASN 11 HD22 -0.04 0.05 -0.03 -0.04 7.74 7.68 2jweA10 GLU 12 H -0.05 0.20 -0.00 -0.55 8.60 8.20 2jweA10 GLU 12 HA -0.15 0.20 0.82 -0.75 4.29 4.41 2jweA10 GLU 12 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.17 2jweA10 GLU 12 HB3 -0.03 -0.03 0.10 -0.04 1.99 2.00 2jweA10 GLU 12 HG2 -0.03 0.07 -0.13 -0.04 2.34 2.21 2jweA10 GLU 12 HG3 -0.04 -0.04 -0.78 -0.04 2.34 1.44 2jweA10 GLU 13 H -0.16 0.23 -0.21 -0.55 8.60 7.91 2jweA10 GLU 13 HA -0.02 0.13 0.85 -0.75 4.29 4.50 2jweA10 GLU 13 HB2 -0.04 -0.05 -0.04 -0.04 2.09 1.92 2jweA10 GLU 13 HB3 -0.02 0.02 0.00 -0.04 1.99 1.95 2jweA10 GLU 13 HG2 -0.00 0.20 0.03 -0.04 2.34 2.53 2jweA10 GLU 13 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.25 2jweA10 TYR 14 H 0.12 0.19 0.08 -0.55 8.29 8.13 2jweA10 TYR 14 HA 0.00 0.14 0.48 -0.75 4.56 4.42 2jweA10 TYR 14 HB2 0.00 -0.02 0.08 -0.04 3.06 3.08 2jweA10 TYR 14 HB3 0.00 0.05 -0.02 -0.04 2.98 2.97 2jweA10 TYR 14 HD2 0.00 0.01 -0.03 -0.04 7.15 7.09 2jweA10 TYR 14 HE2 0.00 0.00 -0.12 -0.04 6.85 6.69 2jweA10 GLY 15 H 0.09 -0.01 -0.12 -0.55 8.43 7.84 2jweA10 GLY 15 HA2 0.04 0.01 0.23 -0.51 4.01 3.77 2jweA10 GLY 15 HA3 0.04 0.13 0.37 -0.51 4.01 4.05 2jweA10 LEU 16 H 0.08 0.04 -0.10 -0.55 8.37 7.84 2jweA10 LEU 16 HA 0.03 0.20 0.87 -0.75 4.35 4.70 2jweA10 LEU 16 HB2 0.00 0.06 -0.11 -0.04 1.64 1.55 2jweA10 LEU 16 HB3 0.03 0.11 -0.18 -0.04 1.64 1.57 2jweA10 LEU 16 HG 0.08 -0.18 -0.08 -0.04 1.64 1.42 2jweA10 LEU 16 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.69 2jweA10 LEU 16 HD23 -0.07 0.03 -0.11 -0.04 0.89 0.70 2jweA10 ARG 17 H 0.01 0.20 0.09 -0.55 8.46 8.21 2jweA10 ARG 17 HA 0.01 0.10 0.77 -0.75 4.34 4.47 2jweA10 ARG 17 HB2 0.01 -0.00 0.13 -0.04 1.90 1.99 2jweA10 ARG 17 HB3 0.01 0.05 -0.06 -0.04 1.80 1.76 2jweA10 ARG 17 HG2 0.02 -0.04 -0.14 -0.04 1.67 1.46 2jweA10 ARG 17 HG3 0.01 0.01 -0.03 -0.04 1.67 1.63 2jweA10 ARG 17 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2jweA10 ARG 17 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2jweA10 LEU 18 H 0.01 0.16 0.19 -0.55 8.37 8.18 2jweA10 LEU 18 HA -0.00 0.17 0.84 -0.75 4.35 4.60 2jweA10 LEU 18 HB2 -0.01 0.00 0.06 -0.04 1.64 1.65 2jweA10 LEU 18 HB3 0.00 -0.00 -0.01 -0.04 1.64 1.59 2jweA10 LEU 18 HG -0.02 -0.02 -0.01 -0.04 1.64 1.55 2jweA10 LEU 18 HD13 -0.00 0.01 0.00 -0.04 0.93 0.89 2jweA10 LEU 18 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 2jweA10 ALA 19 H 0.01 0.26 0.22 -0.55 8.40 8.34 2jweA10 ALA 19 HA 0.03 0.15 0.71 -0.75 4.34 4.47 2jweA10 ALA 19 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 2jweA10 SER 20 H 0.05 0.16 0.25 -0.55 8.46 8.37 2jweA10 SER 20 HA 0.07 0.21 0.97 -0.75 4.49 4.99 2jweA10 SER 20 HB2 0.06 0.08 0.12 -0.04 3.95 4.17 2jweA10 SER 20 HB3 0.04 0.02 -0.11 -0.04 3.93 3.84 2jweA10 HIS 21 H 0.15 0.18 0.20 -0.55 8.41 8.40 2jweA10 HIS 21 HA 0.03 0.17 0.99 -0.75 4.63 5.07 2jweA10 HIS 21 HB2 0.01 -0.02 0.03 -0.04 3.26 3.24 2jweA10 HIS 21 HB3 0.04 0.07 0.04 -0.04 3.20 3.31 2jweA10 HIS 21 HD2 0.01 -0.03 -0.20 -0.04 6.97 6.71 2jweA10 HIS 21 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2jweA10 ILE 22 H 0.05 0.30 0.24 -0.55 8.25 8.30 2jweA10 ILE 22 HA 0.18 0.13 0.97 -0.75 4.18 4.71 2jweA10 ILE 22 HB 0.01 0.10 0.06 -0.04 1.89 2.02 2jweA10 ILE 22 HG12 -0.03 -0.07 -0.27 -0.04 1.49 1.08 2jweA10 ILE 22 HG13 -0.02 -0.01 -0.02 -0.04 1.21 1.13 2jweA10 ILE 22 HG23 -0.01 -0.03 -0.00 -0.04 0.93 0.85 2jweA10 ILE 22 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 2jweA10 PHE 23 H 0.11 0.24 0.22 -0.55 8.34 8.35 2jweA10 PHE 23 HA 0.03 0.06 0.87 -0.75 4.62 4.82 2jweA10 PHE 23 HB2 0.02 0.12 -0.22 -0.04 3.15 3.03 2jweA10 PHE 23 HB3 0.04 0.01 -0.26 -0.04 3.06 2.81 2jweA10 PHE 23 HD2 0.02 -0.02 -0.20 -0.04 7.28 7.03 2jweA10 PHE 23 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 2jweA10 PHE 23 HZ 0.01 0.01 -0.05 -0.04 7.32 7.24 2jweA10 VAL 24 H 0.14 0.56 0.09 -0.55 8.24 8.47 2jweA10 VAL 24 HA -0.21 0.13 0.91 -0.75 4.13 4.20 2jweA10 VAL 24 HB 0.02 0.06 0.15 -0.04 2.12 2.30 2jweA10 VAL 24 HG13 -0.04 -0.05 -0.18 -0.04 0.97 0.66 2jweA10 VAL 24 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 2jweA10 LYS 25 H -0.34 0.23 0.15 -0.55 8.42 7.90 2jweA10 LYS 25 HA -0.02 0.08 0.39 -0.75 4.32 4.02 2jweA10 LYS 25 HB2 -0.26 0.02 0.14 -0.04 1.87 1.72 2jweA10 LYS 25 HB3 -0.09 0.02 0.03 -0.04 1.79 1.70 2jweA10 LYS 25 HG2 -0.02 0.01 0.00 -0.04 1.46 1.40 2jweA10 LYS 25 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 2jweA10 LYS 25 HD2 0.24 0.01 0.02 -0.04 1.69 1.91 2jweA10 LYS 25 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.59 2jweA10 LYS 25 HE2 0.06 0.00 0.00 -0.04 2.99 3.01 2jweA10 LYS 25 HE3 0.15 0.01 0.01 -0.04 2.99 3.12 2jweA10 GLU 26 H -0.06 0.16 -0.11 -0.55 8.60 8.04 2jweA10 GLU 26 HA 0.01 0.05 0.28 -0.75 4.29 3.87 2jweA10 GLU 26 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 2jweA10 GLU 26 HB3 0.01 0.28 0.07 -0.04 1.99 2.31 2jweA10 GLU 26 HG2 -0.03 -0.12 -0.24 -0.04 2.34 1.91 2jweA10 GLU 26 HG3 -0.01 0.01 -0.28 -0.04 2.34 2.01 2jweA10 ILE 27 H -0.00 0.24 0.08 -0.55 8.25 8.02 2jweA10 ILE 27 HA -0.01 0.13 0.90 -0.75 4.18 4.44 2jweA10 ILE 27 HB -0.00 0.05 -0.03 -0.04 1.89 1.87 2jweA10 ILE 27 HG12 -0.00 0.04 -0.31 -0.04 1.49 1.18 2jweA10 ILE 27 HG13 -0.01 0.05 -0.66 -0.04 1.21 0.55 2jweA10 ILE 27 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2jweA10 ILE 27 HD13 0.01 0.08 -0.34 -0.04 0.88 0.59 2jweA10 SER 28 H -0.01 0.08 0.10 -0.55 8.46 8.09 2jweA10 SER 28 HA -0.01 0.12 0.51 -0.75 4.49 4.36 2jweA10 SER 28 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.90 2jweA10 SER 28 HB3 -0.01 0.14 0.03 -0.04 3.93 4.05 2jweA10 GLN 29 H -0.00 0.13 0.15 -0.55 8.47 8.21 2jweA10 GLN 29 HA -0.00 0.09 0.59 -0.75 4.36 4.29 2jweA10 GLN 29 HB2 -0.00 0.01 0.11 -0.04 2.15 2.23 2jweA10 GLN 29 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 2jweA10 GLN 29 HG2 0.00 0.03 0.03 -0.04 2.40 2.41 2jweA10 GLN 29 HG3 -0.00 -0.00 0.06 -0.04 2.39 2.40 2jweA10 GLN 29 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 2jweA10 GLN 29 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 2jweA10 ASP 30 H -0.00 0.16 0.16 -0.55 8.40 8.17 2jweA10 ASP 30 HA -0.00 0.05 0.32 -0.75 4.63 4.24 2jweA10 ASP 30 HB2 -0.00 -0.06 -0.35 -0.04 2.71 2.26 2jweA10 ASP 30 HB3 -0.00 0.06 0.23 -0.04 2.70 2.94 2jweA10 SER 31 H -0.00 0.04 -0.25 -0.55 8.46 7.70 2jweA10 SER 31 HA -0.00 0.31 0.82 -0.75 4.49 4.86 2jweA10 SER 31 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.98 2jweA10 SER 31 HB3 -0.01 0.14 -0.25 -0.04 3.93 3.77 2jweA10 LEU 32 H -0.00 0.23 0.15 -0.55 8.37 8.20 2jweA10 LEU 32 HA -0.00 0.16 0.42 -0.75 4.35 4.17 2jweA10 LEU 32 HB2 -0.00 -0.03 0.13 -0.04 1.64 1.70 2jweA10 LEU 32 HB3 -0.00 0.06 0.06 -0.04 1.64 1.71 2jweA10 LEU 32 HG -0.00 -0.03 0.10 -0.04 1.64 1.66 2jweA10 LEU 32 HD13 -0.01 0.03 0.04 -0.04 0.93 0.95 2jweA10 LEU 32 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 2jweA10 ALA 33 H -0.00 0.10 -0.09 -0.55 8.40 7.87 2jweA10 ALA 33 HA -0.00 0.07 0.45 -0.75 4.34 4.10 2jweA10 ALA 33 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 2jweA10 ALA 34 H -0.00 0.02 -0.34 -0.55 8.40 7.53 2jweA10 ALA 34 HA 0.00 0.11 0.37 -0.75 4.34 4.06 2jweA10 ALA 34 HB3 -0.00 0.07 0.10 -0.04 1.41 1.54 2jweA10 ARG 35 H -0.00 0.28 -0.34 -0.55 8.46 7.85 2jweA10 ARG 35 HA 0.00 0.09 0.50 -0.75 4.34 4.17 2jweA10 ARG 35 HB2 -0.00 0.04 0.15 -0.04 1.90 2.05 2jweA10 ARG 35 HB3 -0.00 0.01 -0.03 -0.04 1.80 1.73 2jweA10 ARG 35 HG2 -0.00 -0.04 -0.05 -0.04 1.67 1.53 2jweA10 ARG 35 HG3 -0.00 0.03 -0.08 -0.04 1.67 1.57 2jweA10 ARG 35 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2jweA10 ARG 35 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2jweA10 ASP 36 H -0.00 0.49 -0.00 -0.55 8.40 8.34 2jweA10 ASP 36 HA 0.00 0.06 0.42 -0.75 4.63 4.35 2jweA10 ASP 36 HB2 -0.00 0.13 0.20 -0.04 2.71 3.00 2jweA10 ASP 36 HB3 0.00 -0.16 -0.01 -0.04 2.70 2.49 2jweA10 GLY 37 H 0.00 0.47 -0.24 -0.55 8.43 8.11 2jweA10 GLY 37 HA2 0.00 0.04 0.23 -0.51 4.01 3.77 2jweA10 GLY 37 HA3 0.00 0.10 0.36 -0.51 4.01 3.97 2jweA10 ASN 38 H 0.00 -0.02 -0.11 -0.55 8.53 7.87 2jweA10 ASN 38 HA 0.01 0.25 0.83 -0.75 4.76 5.09 2jweA10 ASN 38 HB2 0.00 -0.08 -0.01 -0.04 2.88 2.75 2jweA10 ASN 38 HB3 0.01 -0.03 -0.07 -0.04 2.79 2.65 2jweA10 ASN 38 HD21 0.00 -0.02 -0.47 -0.04 7.03 6.50 2jweA10 ASN 38 HD22 0.00 0.01 -0.10 -0.04 7.74 7.61 2jweA10 ILE 39 H 0.00 -0.01 0.08 -0.55 8.25 7.77 2jweA10 ILE 39 HA 0.01 0.11 0.60 -0.75 4.18 4.14 2jweA10 ILE 39 HB 0.00 -0.07 0.03 -0.04 1.89 1.81 2jweA10 ILE 39 HG12 0.00 -0.07 0.05 -0.04 1.49 1.43 2jweA10 ILE 39 HG13 -0.00 -0.01 -0.01 -0.04 1.21 1.14 2jweA10 ILE 39 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.75 2jweA10 ILE 39 HD13 0.00 0.02 -0.15 -0.04 0.88 0.71 2jweA10 GLN 40 H 0.02 0.19 0.14 -0.55 8.47 8.27 2jweA10 GLN 40 HA 0.01 0.16 0.79 -0.75 4.36 4.58 2jweA10 GLN 40 HB2 0.02 0.08 -0.25 -0.04 2.15 1.95 2jweA10 GLN 40 HB3 0.02 -0.00 -0.06 -0.04 2.02 1.94 2jweA10 GLN 40 HG2 0.02 0.03 -0.05 -0.04 2.40 2.36 2jweA10 GLN 40 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 2jweA10 GLN 40 HE21 0.01 0.01 -0.03 -0.04 6.97 6.93 2jweA10 GLN 40 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2jweA10 GLU 41 H 0.02 0.15 0.09 -0.55 8.60 8.31 2jweA10 GLU 41 HA 0.04 0.06 0.30 -0.75 4.29 3.94 2jweA10 GLU 41 HB2 0.02 -0.07 0.16 -0.04 2.09 2.17 2jweA10 GLU 41 HB3 0.03 0.03 0.12 -0.04 1.99 2.14 2jweA10 GLU 41 HG2 0.04 0.14 -0.00 -0.04 2.34 2.48 2jweA10 GLU 41 HG3 0.03 -0.05 0.10 -0.04 2.34 2.38 2jweA10 GLY 42 H 0.14 0.66 0.29 -0.55 8.43 8.98 2jweA10 GLY 42 HA2 0.24 -0.02 0.32 -0.51 4.01 4.05 2jweA10 GLY 42 HA3 0.08 0.16 0.68 -0.51 4.01 4.43 2jweA10 ASP 43 H 0.09 0.46 -0.21 -0.55 8.40 8.19 2jweA10 ASP 43 HA 0.06 0.08 0.47 -0.75 4.63 4.49 2jweA10 ASP 43 HB2 0.05 0.12 0.24 -0.04 2.71 3.08 2jweA10 ASP 43 HB3 0.05 -0.05 -0.04 -0.04 2.70 2.61 2jweA10 VAL 44 H 0.07 0.19 0.34 -0.55 8.24 8.29 2jweA10 VAL 44 HA 0.20 0.08 0.84 -0.75 4.13 4.50 2jweA10 VAL 44 HB 0.09 -0.08 0.21 -0.04 2.12 2.30 2jweA10 VAL 44 HG13 0.22 0.02 -0.04 -0.04 0.97 1.14 2jweA10 VAL 44 HG23 0.03 0.03 0.08 -0.04 0.95 1.05 2jweA10 VAL 45 H 0.13 0.46 0.35 -0.55 8.24 8.63 2jweA10 VAL 45 HA 0.04 0.16 0.80 -0.75 4.13 4.37 2jweA10 VAL 45 HB 0.02 -0.04 -0.12 -0.04 2.12 1.94 2jweA10 VAL 45 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.79 2jweA10 VAL 45 HG23 0.02 0.00 -0.21 -0.04 0.95 0.73 2jweA10 LEU 46 H 0.01 0.79 0.44 -0.55 8.37 9.07 2jweA10 LEU 46 HA -0.08 0.14 0.90 -0.75 4.35 4.56 2jweA10 LEU 46 HB2 0.03 0.05 0.00 -0.04 1.64 1.68 2jweA10 LEU 46 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 2jweA10 LEU 46 HG -0.04 -0.02 0.09 -0.04 1.64 1.63 2jweA10 LEU 46 HD13 0.08 0.01 -0.04 -0.04 0.93 0.93 2jweA10 LEU 46 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.76 2jweA10 LYS 47 H -0.01 0.26 0.33 -0.55 8.42 8.45 2jweA10 LYS 47 HA -0.02 0.27 0.93 -0.75 4.32 4.74 2jweA10 LYS 47 HB2 -0.00 -0.04 -0.02 -0.04 1.87 1.76 2jweA10 LYS 47 HB3 -0.01 -0.11 -0.11 -0.04 1.79 1.52 2jweA10 LYS 47 HG2 -0.01 -0.01 -0.49 -0.04 1.46 0.90 2jweA10 LYS 47 HG3 -0.01 0.04 -0.42 -0.04 1.46 1.02 2jweA10 LYS 47 HD2 -0.00 -0.03 -0.15 -0.04 1.69 1.47 2jweA10 LYS 47 HD3 -0.01 0.02 -0.23 -0.04 1.68 1.43 2jweA10 LYS 47 HE2 -0.00 0.02 -0.10 -0.04 2.99 2.87 2jweA10 LYS 47 HE3 -0.00 -0.00 -0.14 -0.04 2.99 2.81 2jweA10 ILE 48 H -0.01 0.93 0.29 -0.55 8.25 8.91 2jweA10 ILE 48 HA -0.01 0.14 0.95 -0.75 4.18 4.51 2jweA10 ILE 48 HB -0.01 0.03 0.05 -0.04 1.89 1.91 2jweA10 ILE 48 HG12 -0.01 0.04 -0.14 -0.04 1.49 1.33 2jweA10 ILE 48 HG13 -0.02 -0.11 -0.56 -0.04 1.21 0.49 2jweA10 ILE 48 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.86 2jweA10 ILE 48 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 2jweA10 ASN 49 H -0.01 0.64 0.20 -0.55 8.53 8.81 2jweA10 ASN 49 HA -0.00 -0.02 0.35 -0.75 4.76 4.34 2jweA10 ASN 49 HB2 -0.01 -0.02 -0.26 -0.04 2.88 2.55 2jweA10 ASN 49 HB3 -0.01 0.09 0.21 -0.04 2.79 3.03 2jweA10 ASN 49 HD21 -0.01 0.07 0.01 -0.04 7.03 7.07 2jweA10 ASN 49 HD22 -0.01 0.03 0.04 -0.04 7.74 7.77 2jweA10 GLY 50 H -0.00 -0.03 -0.36 -0.55 8.43 7.49 2jweA10 GLY 50 HA2 -0.00 -0.03 0.18 -0.51 4.01 3.64 2jweA10 GLY 50 HA3 -0.00 0.14 0.46 -0.51 4.01 4.10 2jweA10 THR 51 H -0.01 0.00 -0.26 -0.55 8.28 7.46 2jweA10 THR 51 HA -0.01 0.12 0.73 -0.75 4.39 4.48 2jweA10 THR 51 HB -0.01 0.03 -0.05 -0.04 4.32 4.25 2jweA10 THR 51 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 2jweA10 VAL 52 H -0.01 0.16 0.15 -0.55 8.24 8.00 2jweA10 VAL 52 HA -0.03 0.18 0.73 -0.75 4.13 4.26 2jweA10 VAL 52 HB -0.02 0.02 0.13 -0.04 2.12 2.22 2jweA10 VAL 52 HG13 -0.04 -0.01 0.11 -0.04 0.97 0.98 2jweA10 VAL 52 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 2jweA10 THR 53 H -0.05 0.45 0.20 -0.55 8.28 8.32 2jweA10 THR 53 HA -0.03 0.21 0.80 -0.75 4.39 4.62 2jweA10 THR 53 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 2jweA10 THR 53 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.02 2jweA10 GLU 54 H -0.06 0.11 -0.11 -0.55 8.60 7.99 2jweA10 GLU 54 HA -0.12 0.18 0.85 -0.75 4.29 4.44 2jweA10 GLU 54 HB2 -0.11 -0.04 0.16 -0.04 2.09 2.05 2jweA10 GLU 54 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 2jweA10 GLU 54 HG2 -0.05 0.01 0.09 -0.04 2.34 2.35 2jweA10 GLU 54 HG3 -0.45 0.02 0.26 -0.04 2.34 2.13 2jweA10 ASN 55 H -0.01 0.66 0.28 -0.55 8.53 8.91 2jweA10 ASN 55 HA 0.02 -0.09 0.39 -0.75 4.76 4.33 2jweA10 ASN 55 HB2 0.00 0.20 0.10 -0.04 2.88 3.14 2jweA10 ASN 55 HB3 0.01 -0.01 0.22 -0.04 2.79 2.97 2jweA10 ASN 55 HD21 0.01 0.04 -0.03 -0.04 7.03 7.00 2jweA10 ASN 55 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68 2jweA10 MET 56 H -0.01 0.10 -0.74 -0.55 8.47 7.27 2jweA10 MET 56 HA -0.00 0.16 0.68 -0.75 4.52 4.60 2jweA10 MET 56 HB2 -0.01 0.04 -0.29 -0.04 2.15 1.84 2jweA10 MET 56 HB3 -0.01 0.02 -0.18 -0.04 2.03 1.82 2jweA10 MET 56 HG2 -0.01 -0.03 -0.03 -0.04 2.63 2.52 2jweA10 MET 56 HG3 -0.00 -0.11 0.08 -0.04 2.56 2.49 2jweA10 MET 56 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.99 2jweA10 SER 57 H -0.00 0.12 0.13 -0.55 8.46 8.16 2jweA10 SER 57 HA 0.01 0.16 0.49 -0.75 4.49 4.40 2jweA10 SER 57 HB2 0.00 0.09 0.17 -0.04 3.95 4.18 2jweA10 SER 57 HB3 -0.00 -0.22 0.04 -0.04 3.93 3.70 2jweA10 LEU 58 H 0.01 0.22 0.19 -0.55 8.37 8.24 2jweA10 LEU 58 HA -0.00 0.14 0.38 -0.75 4.35 4.11 2jweA10 LEU 58 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 2jweA10 LEU 58 HB3 -0.00 -0.01 0.08 -0.04 1.64 1.66 2jweA10 LEU 58 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 2jweA10 LEU 58 HD13 -0.02 0.02 0.08 -0.04 0.93 0.97 2jweA10 LEU 58 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2jweA10 THR 59 H -0.00 0.05 -0.30 -0.55 8.28 7.49 2jweA10 THR 59 HA -0.01 0.12 0.42 -0.75 4.39 4.17 2jweA10 THR 59 HB -0.00 0.04 -0.05 -0.04 4.32 4.26 2jweA10 THR 59 HG23 -0.01 0.02 0.01 -0.04 1.22 1.21 2jweA10 ASP 60 H -0.01 0.13 -0.29 -0.55 8.40 7.69 2jweA10 ASP 60 HA -0.01 0.06 0.37 -0.75 4.63 4.30 2jweA10 ASP 60 HB2 -0.00 -0.11 0.14 -0.04 2.71 2.69 2jweA10 ASP 60 HB3 -0.01 0.12 0.02 -0.04 2.70 2.79 2jweA10 ALA 61 H -0.01 0.35 -0.27 -0.55 8.40 7.93 2jweA10 ALA 61 HA -0.02 0.04 0.33 -0.75 4.34 3.94 2jweA10 ALA 61 HB3 -0.02 0.06 0.04 -0.04 1.41 1.44 2jweA10 LYS 62 H -0.02 0.30 -0.39 -0.55 8.42 7.75 2jweA10 LYS 62 HA -0.02 0.03 0.42 -0.75 4.32 4.00 2jweA10 LYS 62 HB2 -0.01 0.16 0.13 -0.04 1.87 2.10 2jweA10 LYS 62 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 2jweA10 LYS 62 HG2 -0.02 0.23 0.14 -0.04 1.46 1.77 2jweA10 LYS 62 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 2jweA10 LYS 62 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.64 2jweA10 LYS 62 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2jweA10 LYS 62 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 2jweA10 LYS 62 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2jweA10 THR 63 H -0.01 0.42 -0.19 -0.55 8.28 7.95 2jweA10 THR 63 HA -0.01 0.02 0.41 -0.75 4.39 4.06 2jweA10 THR 63 HB -0.01 0.06 0.05 -0.04 4.32 4.39 2jweA10 THR 63 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 2jweA10 LEU 64 H -0.01 0.42 -0.20 -0.55 8.37 8.04 2jweA10 LEU 64 HA -0.01 0.03 0.34 -0.75 4.35 3.96 2jweA10 LEU 64 HB2 -0.01 0.13 0.12 -0.04 1.64 1.83 2jweA10 LEU 64 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.46 2jweA10 LEU 64 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 2jweA10 LEU 64 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2jweA10 LEU 64 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2jweA10 ILE 65 H -0.01 0.29 -0.43 -0.55 8.25 7.55 2jweA10 ILE 65 HA -0.01 0.01 0.45 -0.75 4.18 3.88 2jweA10 ILE 65 HB -0.02 0.15 0.09 -0.04 1.89 2.08 2jweA10 ILE 65 HG12 -0.02 -0.08 -0.02 -0.04 1.49 1.33 2jweA10 ILE 65 HG13 -0.02 0.25 0.11 -0.04 1.21 1.50 2jweA10 ILE 65 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.86 2jweA10 ILE 65 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74 2jweA10 GLU 66 H -0.01 0.30 -0.21 -0.55 8.60 8.14 2jweA10 GLU 66 HA -0.01 0.08 0.53 -0.75 4.29 4.13 2jweA10 GLU 66 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.13 2jweA10 GLU 66 HB3 -0.01 0.01 0.16 -0.04 1.99 2.11 2jweA10 GLU 66 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.31 2jweA10 GLU 66 HG3 -0.01 -0.05 -0.00 -0.04 2.34 2.24 2jweA10 ARG 67 H -0.01 0.74 0.07 -0.55 8.46 8.71 2jweA10 ARG 67 HA -0.01 -0.00 0.32 -0.75 4.34 3.90 2jweA10 ARG 67 HB2 -0.01 0.05 0.08 -0.04 1.90 1.98 2jweA10 ARG 67 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.74 2jweA10 ARG 67 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 2jweA10 ARG 67 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.70 2jweA10 ARG 67 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 2jweA10 ARG 67 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 2jweA10 SER 68 H -0.01 0.19 -0.69 -0.55 8.46 7.41 2jweA10 SER 68 HA -0.01 -0.11 0.34 -0.75 4.49 3.97 2jweA10 SER 68 HB2 -0.01 0.25 0.07 -0.04 3.95 4.22 2jweA10 SER 68 HB3 -0.01 -0.03 -0.15 -0.04 3.93 3.70 2jweA10 LYS 69 H -0.00 0.10 0.26 -0.55 8.42 8.22 2jweA10 LYS 69 HA -0.00 0.14 0.43 -0.75 4.32 4.13 2jweA10 LYS 69 HB2 -0.00 -0.09 0.16 -0.04 1.87 1.90 2jweA10 LYS 69 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 2jweA10 LYS 69 HG2 -0.00 -0.04 0.07 -0.04 1.46 1.44 2jweA10 LYS 69 HG3 -0.00 0.21 0.09 -0.04 1.46 1.72 2jweA10 LYS 69 HD2 -0.00 -0.05 0.07 -0.04 1.69 1.67 2jweA10 LYS 69 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.63 2jweA10 LYS 69 HE2 -0.00 0.15 0.09 -0.04 2.99 3.19 2jweA10 LYS 69 HE3 -0.00 -0.06 0.04 -0.04 2.99 2.93 2jweA10 GLY 70 H -0.00 0.03 -0.26 -0.55 8.43 7.65 2jweA10 GLY 70 HA2 -0.00 0.19 0.59 -0.51 4.01 4.28 2jweA10 GLY 70 HA3 -0.00 -0.06 0.31 -0.51 4.01 3.74 2jweA10 LYS 71 H -0.00 0.10 0.09 -0.55 8.42 8.05 2jweA10 LYS 71 HA -0.00 0.02 0.45 -0.75 4.32 4.04 2jweA10 LYS 71 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 2jweA10 LYS 71 HB3 -0.00 0.05 -0.00 -0.04 1.79 1.80 2jweA10 LYS 71 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 2jweA10 LYS 71 HG3 -0.00 -0.04 0.09 -0.04 1.46 1.47 2jweA10 LYS 71 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2jweA10 LYS 71 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2jweA10 LYS 71 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2jweA10 LYS 71 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 2jweA10 LEU 72 H -0.00 0.12 0.24 -0.55 8.37 8.18 2jweA10 LEU 72 HA -0.01 0.18 0.88 -0.75 4.35 4.64 2jweA10 LEU 72 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 2jweA10 LEU 72 HB3 -0.01 -0.07 -0.09 -0.04 1.64 1.43 2jweA10 LEU 72 HG -0.01 0.11 -0.02 -0.04 1.64 1.67 2jweA10 LEU 72 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 2jweA10 LEU 72 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2jweA10 LYS 73 H -0.01 0.22 0.17 -0.55 8.42 8.25 2jweA10 LYS 73 HA -0.00 0.23 0.94 -0.75 4.32 4.73 2jweA10 LYS 73 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.93 2jweA10 LYS 73 HB3 -0.00 -0.06 -0.05 -0.04 1.79 1.63 2jweA10 LYS 73 HG2 -0.00 0.12 -0.06 -0.04 1.46 1.48 2jweA10 LYS 73 HG3 -0.00 0.05 -0.19 -0.04 1.46 1.27 2jweA10 LYS 73 HD2 -0.00 -0.09 -0.09 -0.04 1.69 1.47 2jweA10 LYS 73 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.63 2jweA10 LYS 73 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.91 2jweA10 LYS 73 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 2jweA10 MET 74 H -0.00 0.30 0.12 -0.55 8.47 8.34 2jweA10 MET 74 HA -0.00 0.19 0.98 -0.75 4.52 4.93 2jweA10 MET 74 HB2 -0.00 -0.03 -0.06 -0.04 2.15 2.01 2jweA10 MET 74 HB3 0.00 0.01 -0.12 -0.04 2.03 1.88 2jweA10 MET 74 HG2 -0.01 0.07 0.12 -0.04 2.63 2.77 2jweA10 MET 74 HG3 -0.01 -0.01 -0.18 -0.04 2.56 2.32 2jweA10 MET 74 HE3 -0.01 -0.01 -0.11 -0.04 2.10 1.93 2jweA10 VAL 75 H 0.00 0.87 0.30 -0.55 8.24 8.86 2jweA10 VAL 75 HA 0.01 0.18 0.90 -0.75 4.13 4.46 2jweA10 VAL 75 HB 0.00 -0.25 0.28 -0.04 2.12 2.12 2jweA10 VAL 75 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 2jweA10 VAL 75 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 2jweA10 VAL 76 H 0.01 0.24 0.18 -0.55 8.24 8.12 2jweA10 VAL 76 HA 0.03 0.33 1.02 -0.75 4.13 4.76 2jweA10 VAL 76 HB 0.04 -0.03 -0.06 -0.04 2.12 2.02 2jweA10 VAL 76 HG13 0.03 -0.01 -0.37 -0.04 0.97 0.57 2jweA10 VAL 76 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 2jweA10 GLN 77 H 0.04 0.32 0.21 -0.55 8.47 8.49 2jweA10 GLN 77 HA 0.02 0.17 0.97 -0.75 4.36 4.77 2jweA10 GLN 77 HB2 0.02 0.04 -0.04 -0.04 2.15 2.13 2jweA10 GLN 77 HB3 0.03 0.02 -0.05 -0.04 2.02 1.99 2jweA10 GLN 77 HG2 0.05 0.10 0.26 -0.04 2.40 2.77 2jweA10 GLN 77 HG3 0.03 -0.04 0.03 -0.04 2.39 2.37 2jweA10 GLN 77 HE21 0.02 -0.03 0.05 -0.04 6.97 6.97 2jweA10 GLN 77 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2jweA10 ARG 78 H 0.02 0.18 0.09 -0.55 8.46 8.19 2jweA10 ARG 78 HA 0.02 0.07 0.43 -0.75 4.34 4.10 2jweA10 ARG 78 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 2jweA10 ARG 78 HB3 0.01 0.05 0.10 -0.04 1.80 1.91 2jweA10 ARG 78 HG2 0.01 -0.06 0.18 -0.04 1.67 1.76 2jweA10 ARG 78 HG3 0.01 0.02 0.11 -0.04 1.67 1.76 2jweA10 ARG 78 HD2 0.01 0.03 0.07 -0.04 3.22 3.29 2jweA10 ARG 78 HD3 0.01 -0.01 0.09 -0.04 3.22 3.27 2jweA10 ASP 79 H 0.02 0.31 0.30 -0.55 8.40 8.48 2jweA10 ASP 79 HA 0.01 0.14 0.87 -0.75 4.63 4.90 2jweA10 ASP 79 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 2jweA10 ASP 79 HB3 0.00 0.01 -0.01 -0.04 2.70 2.66 2jweA10 GLU 80 H 0.00 0.21 0.05 -0.55 8.60 8.32 2jweA10 GLU 80 HA 0.01 0.13 0.70 -0.75 4.29 4.37 2jweA10 GLU 80 HB2 0.00 -0.00 0.11 -0.04 2.09 2.16 2jweA10 GLU 80 HB3 0.00 0.02 -0.09 -0.04 1.99 1.88 2jweA10 GLU 80 HG2 0.01 0.02 -0.12 -0.04 2.34 2.20 2jweA10 GLU 80 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 2jweA10 LEU 81 H 0.00 0.24 0.15 -0.55 8.37 8.21 2jweA10 LEU 81 HA -0.00 0.09 0.82 -0.75 4.35 4.50 2jweA10 LEU 81 HB2 0.00 0.04 0.14 -0.04 1.64 1.79 2jweA10 LEU 81 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.57 2jweA10 LEU 81 HG -0.01 -0.00 -0.20 -0.04 1.64 1.38 2jweA10 LEU 81 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 2jweA10 LEU 81 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2jweA10 GLU 82 H -0.00 0.15 0.05 -0.55 8.60 8.25 2jweA10 GLU 82 HA -0.00 0.20 0.51 -0.75 4.29 4.25 2jweA10 GLU 82 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 2jweA10 GLU 82 HB3 -0.00 0.02 0.06 -0.04 1.99 2.02 2jweA10 GLU 82 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 2jweA10 GLU 82 HG3 -0.00 0.03 -0.12 -0.04 2.34 2.21