============================================================================= 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 19.169 10.508 -1.037 -99.200 -91.000 HIS 21 0.900 -1.614 3.124 -4.111 -99.200 -91.000 PHE 23 1.000 -4.115 3.208 5.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jweA1 THR 1 HA -0.01 -0.09 0.21 -0.75 4.39 3.75 2jweA1 THR 1 HB -0.02 -0.02 -0.00 -0.04 4.32 4.24 2jweA1 THR 1 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.06 2jweA1 LYS 2 H -0.01 0.13 0.09 -0.55 8.42 8.08 2jweA1 LYS 2 HA -0.02 0.18 0.93 -0.75 4.32 4.67 2jweA1 LYS 2 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 2jweA1 LYS 2 HB3 -0.01 0.00 -0.05 -0.04 1.79 1.70 2jweA1 LYS 2 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.39 2jweA1 LYS 2 HG3 -0.01 -0.01 -0.18 -0.04 1.46 1.23 2jweA1 LYS 2 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2jweA1 LYS 2 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 2jweA1 LYS 2 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.93 2jweA1 LYS 2 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2jweA1 VAL 3 H -0.02 0.21 0.11 -0.55 8.24 7.98 2jweA1 VAL 3 HA -0.01 0.16 0.88 -0.75 4.13 4.41 2jweA1 VAL 3 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 2jweA1 VAL 3 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 2jweA1 VAL 3 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 2jweA1 THR 4 H -0.00 0.25 0.11 -0.55 8.28 8.09 2jweA1 THR 4 HA -0.01 0.16 0.99 -0.75 4.39 4.77 2jweA1 THR 4 HB 0.01 -0.00 0.06 -0.04 4.32 4.35 2jweA1 THR 4 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 2jweA1 LEU 5 H 0.01 0.20 0.16 -0.55 8.37 8.21 2jweA1 LEU 5 HA 0.06 0.22 0.89 -0.75 4.35 4.77 2jweA1 LEU 5 HB2 0.07 -0.01 0.00 -0.04 1.64 1.66 2jweA1 LEU 5 HB3 0.27 -0.01 0.00 -0.04 1.64 1.85 2jweA1 LEU 5 HG 0.07 0.02 -0.08 -0.04 1.64 1.61 2jweA1 LEU 5 HD13 0.05 0.08 -0.06 -0.04 0.93 0.96 2jweA1 LEU 5 HD23 -0.04 0.01 -0.37 -0.04 0.89 0.45 2jweA1 VAL 6 H 0.09 0.23 0.09 -0.55 8.24 8.11 2jweA1 VAL 6 HA 0.08 0.20 0.95 -0.75 4.13 4.61 2jweA1 VAL 6 HB 0.02 -0.02 0.23 -0.04 2.12 2.31 2jweA1 VAL 6 HG13 0.02 -0.05 0.01 -0.04 0.97 0.91 2jweA1 VAL 6 HG23 0.03 0.06 -0.19 -0.04 0.95 0.81 2jweA1 LYS 7 H 0.09 0.23 0.00 -0.55 8.42 8.19 2jweA1 LYS 7 HA -0.17 0.26 0.67 -0.75 4.32 4.33 2jweA1 LYS 7 HB2 -0.31 -0.05 0.07 -0.04 1.87 1.55 2jweA1 LYS 7 HB3 -0.06 0.02 0.20 -0.04 1.79 1.91 2jweA1 LYS 7 HG2 -0.32 0.20 0.07 -0.04 1.46 1.37 2jweA1 LYS 7 HG3 -0.96 -0.13 0.06 -0.04 1.46 0.39 2jweA1 LYS 7 HD2 -0.09 0.02 0.11 -0.04 1.69 1.69 2jweA1 LYS 7 HD3 -0.16 0.00 0.00 -0.04 1.68 1.49 2jweA1 LYS 7 HE2 -0.22 -0.09 0.05 -0.04 2.99 2.69 2jweA1 LYS 7 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 2jweA1 SER 8 H -0.03 0.17 -0.48 -0.55 8.46 7.59 2jweA1 SER 8 HA -0.03 0.18 0.60 -0.75 4.49 4.49 2jweA1 SER 8 HB2 -0.01 0.04 -0.08 -0.04 3.95 3.86 2jweA1 SER 8 HB3 -0.00 0.08 -0.12 -0.04 3.93 3.85 2jweA1 ARG 9 H -0.01 0.00 0.05 -0.55 8.46 7.95 2jweA1 ARG 9 HA -0.01 0.06 0.38 -0.75 4.34 4.02 2jweA1 ARG 9 HB2 -0.00 0.00 0.21 -0.04 1.90 2.07 2jweA1 ARG 9 HB3 -0.00 0.04 0.01 -0.04 1.80 1.81 2jweA1 ARG 9 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 2jweA1 ARG 9 HG3 0.00 -0.06 0.07 -0.04 1.67 1.64 2jweA1 ARG 9 HD2 0.01 0.00 0.03 -0.04 3.22 3.21 2jweA1 ARG 9 HD3 0.01 -0.00 0.08 -0.04 3.22 3.27 2jweA1 LYS 10 H -0.02 0.10 -0.03 -0.55 8.42 7.92 2jweA1 LYS 10 HA -0.02 0.18 0.86 -0.75 4.32 4.59 2jweA1 LYS 10 HB2 -0.01 -0.01 -0.02 -0.04 1.87 1.78 2jweA1 LYS 10 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 2jweA1 LYS 10 HG2 -0.02 0.02 -0.17 -0.04 1.46 1.25 2jweA1 LYS 10 HG3 -0.02 0.01 -0.24 -0.04 1.46 1.17 2jweA1 LYS 10 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2jweA1 LYS 10 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2jweA1 LYS 10 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2jweA1 LYS 10 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2jweA1 ASN 11 H -0.02 0.15 0.06 -0.55 8.53 8.17 2jweA1 ASN 11 HA -0.04 0.11 0.43 -0.75 4.76 4.51 2jweA1 ASN 11 HB2 -0.02 0.04 0.10 -0.04 2.88 2.96 2jweA1 ASN 11 HB3 -0.02 -0.02 0.22 -0.04 2.79 2.93 2jweA1 ASN 11 HD21 -0.02 0.03 -0.00 -0.04 7.03 7.00 2jweA1 ASN 11 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 2jweA1 GLU 12 H -0.07 0.57 0.21 -0.55 8.60 8.76 2jweA1 GLU 12 HA -0.05 -0.01 0.42 -0.75 4.29 3.90 2jweA1 GLU 12 HB2 -0.03 -0.05 -0.58 -0.04 2.09 1.38 2jweA1 GLU 12 HB3 -0.04 0.11 -0.16 -0.04 1.99 1.86 2jweA1 GLU 12 HG2 -0.03 -0.04 0.17 -0.04 2.34 2.40 2jweA1 GLU 12 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.28 2jweA1 GLU 13 H -0.06 0.08 0.10 -0.55 8.60 8.17 2jweA1 GLU 13 HA -0.27 0.13 0.48 -0.75 4.29 3.88 2jweA1 GLU 13 HB2 -0.04 0.04 0.13 -0.04 2.09 2.19 2jweA1 GLU 13 HB3 -0.02 -0.19 0.11 -0.04 1.99 1.85 2jweA1 GLU 13 HG2 -0.12 0.04 0.10 -0.04 2.34 2.31 2jweA1 GLU 13 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 2jweA1 TYR 14 H -0.22 0.11 0.15 -0.55 8.29 7.78 2jweA1 TYR 14 HA 0.00 0.15 0.37 -0.75 4.56 4.33 2jweA1 TYR 14 HB2 0.00 -0.06 0.07 -0.04 3.06 3.02 2jweA1 TYR 14 HB3 0.00 0.05 0.01 -0.04 2.98 3.00 2jweA1 TYR 14 HD2 0.00 0.00 0.01 -0.04 7.15 7.13 2jweA1 TYR 14 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 2jweA1 GLY 15 H 0.09 -0.03 -0.20 -0.55 8.43 7.74 2jweA1 GLY 15 HA2 0.04 -0.01 0.22 -0.51 4.01 3.75 2jweA1 GLY 15 HA3 0.04 0.12 0.28 -0.51 4.01 3.94 2jweA1 LEU 16 H 0.09 0.03 -0.15 -0.55 8.37 7.79 2jweA1 LEU 16 HA 0.03 0.21 0.92 -0.75 4.35 4.76 2jweA1 LEU 16 HB2 0.01 0.06 -0.10 -0.04 1.64 1.57 2jweA1 LEU 16 HB3 0.04 0.10 -0.17 -0.04 1.64 1.57 2jweA1 LEU 16 HG 0.06 -0.13 0.04 -0.04 1.64 1.57 2jweA1 LEU 16 HD13 -0.02 0.02 -0.19 -0.04 0.93 0.70 2jweA1 LEU 16 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.73 2jweA1 ARG 17 H 0.02 0.20 0.07 -0.55 8.46 8.19 2jweA1 ARG 17 HA 0.02 0.04 0.53 -0.75 4.34 4.18 2jweA1 ARG 17 HB2 0.01 0.00 0.15 -0.04 1.90 2.02 2jweA1 ARG 17 HB3 0.01 0.02 -0.02 -0.04 1.80 1.77 2jweA1 ARG 17 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.58 2jweA1 ARG 17 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 2jweA1 ARG 17 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2jweA1 ARG 17 HD3 0.02 0.03 0.03 -0.04 3.22 3.25 2jweA1 LEU 18 H 0.02 0.17 0.24 -0.55 8.37 8.25 2jweA1 LEU 18 HA 0.01 0.14 0.83 -0.75 4.35 4.57 2jweA1 LEU 18 HB2 0.00 0.04 0.06 -0.04 1.64 1.70 2jweA1 LEU 18 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 2jweA1 LEU 18 HG -0.00 -0.03 -0.00 -0.04 1.64 1.56 2jweA1 LEU 18 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 2jweA1 LEU 18 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 2jweA1 ALA 19 H 0.02 0.21 0.20 -0.55 8.40 8.28 2jweA1 ALA 19 HA 0.03 0.19 0.83 -0.75 4.34 4.64 2jweA1 ALA 19 HB3 0.05 0.01 -0.00 -0.04 1.41 1.42 2jweA1 SER 20 H 0.06 0.16 0.25 -0.55 8.46 8.39 2jweA1 SER 20 HA 0.08 0.18 0.86 -0.75 4.49 4.86 2jweA1 SER 20 HB2 0.07 0.11 0.08 -0.04 3.95 4.17 2jweA1 SER 20 HB3 0.04 0.06 -0.13 -0.04 3.93 3.87 2jweA1 HIS 21 H 0.17 0.18 0.20 -0.55 8.41 8.41 2jweA1 HIS 21 HA 0.04 0.16 1.01 -0.75 4.63 5.09 2jweA1 HIS 21 HB2 0.02 -0.02 0.04 -0.04 3.26 3.26 2jweA1 HIS 21 HB3 0.05 0.07 0.04 -0.04 3.20 3.32 2jweA1 HIS 21 HD2 0.01 -0.05 -0.23 -0.04 6.97 6.66 2jweA1 HIS 21 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2jweA1 ILE 22 H 0.06 0.29 0.25 -0.55 8.25 8.30 2jweA1 ILE 22 HA 0.16 0.12 0.97 -0.75 4.18 4.67 2jweA1 ILE 22 HB 0.01 0.15 0.09 -0.04 1.89 2.10 2jweA1 ILE 22 HG12 -0.01 -0.06 -0.29 -0.04 1.49 1.09 2jweA1 ILE 22 HG13 -0.02 -0.01 -0.02 -0.04 1.21 1.13 2jweA1 ILE 22 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2jweA1 ILE 22 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.77 2jweA1 PHE 23 H 0.04 0.23 0.22 -0.55 8.34 8.28 2jweA1 PHE 23 HA 0.02 0.01 0.91 -0.75 4.62 4.80 2jweA1 PHE 23 HB2 0.02 0.13 -0.18 -0.04 3.15 3.08 2jweA1 PHE 23 HB3 0.04 0.00 -0.26 -0.04 3.06 2.81 2jweA1 PHE 23 HD2 0.02 -0.01 -0.25 -0.04 7.28 7.00 2jweA1 PHE 23 HE2 0.01 0.03 -0.09 -0.04 7.38 7.29 2jweA1 PHE 23 HZ 0.01 0.01 -0.05 -0.04 7.32 7.24 2jweA1 VAL 24 H 0.17 0.69 0.17 -0.55 8.24 8.72 2jweA1 VAL 24 HA -0.18 0.13 0.91 -0.75 4.13 4.23 2jweA1 VAL 24 HB 0.03 -0.04 0.24 -0.04 2.12 2.32 2jweA1 VAL 24 HG13 -0.03 -0.05 -0.15 -0.04 0.97 0.71 2jweA1 VAL 24 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.81 2jweA1 LYS 25 H -0.33 0.23 0.15 -0.55 8.42 7.91 2jweA1 LYS 25 HA 0.06 0.09 0.38 -0.75 4.32 4.09 2jweA1 LYS 25 HB2 -0.27 0.02 0.12 -0.04 1.87 1.70 2jweA1 LYS 25 HB3 -0.10 -0.00 0.06 -0.04 1.79 1.71 2jweA1 LYS 25 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.37 2jweA1 LYS 25 HG3 0.04 0.02 0.05 -0.04 1.46 1.54 2jweA1 LYS 25 HD2 0.20 0.02 0.02 -0.04 1.69 1.88 2jweA1 LYS 25 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 2jweA1 LYS 25 HE2 0.09 0.01 0.00 -0.04 2.99 3.05 2jweA1 LYS 25 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 2jweA1 GLU 26 H -0.05 0.16 -0.13 -0.55 8.60 8.04 2jweA1 GLU 26 HA 0.01 0.06 0.32 -0.75 4.29 3.93 2jweA1 GLU 26 HB2 -0.00 -0.05 -0.42 -0.04 2.09 1.58 2jweA1 GLU 26 HB3 -0.00 0.01 -0.10 -0.04 1.99 1.85 2jweA1 GLU 26 HG2 0.01 -0.07 0.14 -0.04 2.34 2.38 2jweA1 GLU 26 HG3 0.02 0.27 0.27 -0.04 2.34 2.87 2jweA1 ILE 27 H 0.00 0.25 0.09 -0.55 8.25 8.04 2jweA1 ILE 27 HA -0.01 0.14 0.88 -0.75 4.18 4.43 2jweA1 ILE 27 HB 0.00 0.02 -0.03 -0.04 1.89 1.84 2jweA1 ILE 27 HG12 0.00 0.03 -0.28 -0.04 1.49 1.20 2jweA1 ILE 27 HG13 -0.00 0.06 -0.79 -0.04 1.21 0.44 2jweA1 ILE 27 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 2jweA1 ILE 27 HD13 0.01 0.06 -0.41 -0.04 0.88 0.50 2jweA1 SER 28 H -0.01 0.10 0.11 -0.55 8.46 8.11 2jweA1 SER 28 HA -0.00 0.11 0.54 -0.75 4.49 4.38 2jweA1 SER 28 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 2jweA1 SER 28 HB3 -0.01 0.09 0.07 -0.04 3.93 4.04 2jweA1 GLN 29 H -0.00 0.13 0.16 -0.55 8.47 8.21 2jweA1 GLN 29 HA -0.00 0.08 0.54 -0.75 4.36 4.22 2jweA1 GLN 29 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 2jweA1 GLN 29 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2jweA1 GLN 29 HG2 -0.00 0.04 0.04 -0.04 2.40 2.44 2jweA1 GLN 29 HG3 -0.00 -0.07 0.11 -0.04 2.39 2.39 2jweA1 GLN 29 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 2jweA1 GLN 29 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 2jweA1 ASP 30 H -0.00 0.15 0.16 -0.55 8.40 8.16 2jweA1 ASP 30 HA -0.00 0.05 0.32 -0.75 4.63 4.25 2jweA1 ASP 30 HB2 -0.00 0.16 -0.07 -0.04 2.71 2.77 2jweA1 ASP 30 HB3 -0.00 0.02 0.19 -0.04 2.70 2.87 2jweA1 SER 31 H -0.00 0.02 -0.26 -0.55 8.46 7.67 2jweA1 SER 31 HA -0.00 0.31 0.85 -0.75 4.49 4.89 2jweA1 SER 31 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 2jweA1 SER 31 HB3 -0.00 0.16 -0.22 -0.04 3.93 3.82 2jweA1 LEU 32 H -0.00 0.24 0.16 -0.55 8.37 8.21 2jweA1 LEU 32 HA -0.00 0.14 0.41 -0.75 4.35 4.15 2jweA1 LEU 32 HB2 -0.00 -0.02 0.16 -0.04 1.64 1.73 2jweA1 LEU 32 HB3 -0.00 0.05 0.04 -0.04 1.64 1.69 2jweA1 LEU 32 HG -0.00 -0.01 0.07 -0.04 1.64 1.65 2jweA1 LEU 32 HD13 -0.00 0.03 0.05 -0.04 0.93 0.97 2jweA1 LEU 32 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 2jweA1 ALA 33 H -0.00 0.09 -0.14 -0.55 8.40 7.81 2jweA1 ALA 33 HA -0.00 0.08 0.45 -0.75 4.34 4.11 2jweA1 ALA 33 HB3 -0.00 0.05 0.06 -0.04 1.41 1.47 2jweA1 ALA 34 H -0.00 0.06 -0.25 -0.55 8.40 7.66 2jweA1 ALA 34 HA 0.00 0.10 0.39 -0.75 4.34 4.08 2jweA1 ALA 34 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2jweA1 ARG 35 H -0.00 0.32 -0.28 -0.55 8.46 7.96 2jweA1 ARG 35 HA 0.00 0.08 0.47 -0.75 4.34 4.14 2jweA1 ARG 35 HB2 -0.00 0.05 0.10 -0.04 1.90 2.01 2jweA1 ARG 35 HB3 -0.00 0.03 -0.06 -0.04 1.80 1.73 2jweA1 ARG 35 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 2jweA1 ARG 35 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 2jweA1 ARG 35 HD2 -0.00 -0.08 -0.09 -0.04 3.22 3.01 2jweA1 ARG 35 HD3 -0.00 0.02 -0.13 -0.04 3.22 3.07 2jweA1 ASP 36 H 0.00 0.49 -0.08 -0.55 8.40 8.25 2jweA1 ASP 36 HA 0.00 0.05 0.44 -0.75 4.63 4.37 2jweA1 ASP 36 HB2 -0.00 0.11 0.15 -0.04 2.71 2.92 2jweA1 ASP 36 HB3 0.00 -0.15 0.11 -0.04 2.70 2.62 2jweA1 GLY 37 H 0.00 0.44 -0.23 -0.55 8.43 8.10 2jweA1 GLY 37 HA2 0.00 0.02 0.25 -0.51 4.01 3.77 2jweA1 GLY 37 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 2jweA1 ASN 38 H 0.00 0.02 -0.03 -0.55 8.53 7.98 2jweA1 ASN 38 HA 0.01 0.25 0.88 -0.75 4.76 5.14 2jweA1 ASN 38 HB2 0.00 -0.07 -0.02 -0.04 2.88 2.74 2jweA1 ASN 38 HB3 0.01 -0.03 -0.07 -0.04 2.79 2.65 2jweA1 ASN 38 HD21 0.00 0.07 -0.69 -0.04 7.03 6.37 2jweA1 ASN 38 HD22 0.00 -0.02 -0.10 -0.04 7.74 7.58 2jweA1 ILE 39 H 0.00 -0.00 0.11 -0.55 8.25 7.81 2jweA1 ILE 39 HA 0.01 0.11 0.61 -0.75 4.18 4.15 2jweA1 ILE 39 HB 0.00 -0.08 0.07 -0.04 1.89 1.84 2jweA1 ILE 39 HG12 -0.00 0.03 -0.03 -0.04 1.49 1.45 2jweA1 ILE 39 HG13 0.00 0.04 -0.08 -0.04 1.21 1.13 2jweA1 ILE 39 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 2jweA1 ILE 39 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.89 2jweA1 GLN 40 H 0.02 0.17 0.16 -0.55 8.47 8.28 2jweA1 GLN 40 HA 0.02 0.18 0.82 -0.75 4.36 4.62 2jweA1 GLN 40 HB2 0.02 0.08 -0.14 -0.04 2.15 2.06 2jweA1 GLN 40 HB3 0.02 0.02 -0.14 -0.04 2.02 1.89 2jweA1 GLN 40 HG2 0.02 -0.16 0.09 -0.04 2.40 2.30 2jweA1 GLN 40 HG3 0.01 0.04 -0.06 -0.04 2.39 2.34 2jweA1 GLN 40 HE21 0.02 -0.07 0.01 -0.04 6.97 6.89 2jweA1 GLN 40 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2jweA1 GLU 41 H 0.02 0.16 0.07 -0.55 8.60 8.30 2jweA1 GLU 41 HA 0.04 0.01 0.31 -0.75 4.29 3.90 2jweA1 GLU 41 HB2 0.03 0.02 0.18 -0.04 2.09 2.27 2jweA1 GLU 41 HB3 0.04 0.13 0.05 -0.04 1.99 2.17 2jweA1 GLU 41 HG2 0.02 0.04 0.09 -0.04 2.34 2.45 2jweA1 GLU 41 HG3 0.02 -0.12 0.03 -0.04 2.34 2.22 2jweA1 GLY 42 H 0.11 0.50 0.34 -0.55 8.43 8.83 2jweA1 GLY 42 HA2 0.24 0.01 0.29 -0.51 4.01 4.04 2jweA1 GLY 42 HA3 0.08 0.16 0.79 -0.51 4.01 4.54 2jweA1 ASP 43 H 0.09 0.42 0.12 -0.55 8.40 8.49 2jweA1 ASP 43 HA 0.06 0.12 0.48 -0.75 4.63 4.54 2jweA1 ASP 43 HB2 0.05 0.16 0.26 -0.04 2.71 3.13 2jweA1 ASP 43 HB3 0.05 -0.04 -0.06 -0.04 2.70 2.61 2jweA1 VAL 44 H 0.07 0.24 0.27 -0.55 8.24 8.27 2jweA1 VAL 44 HA 0.20 0.11 0.96 -0.75 4.13 4.64 2jweA1 VAL 44 HB 0.09 -0.09 0.23 -0.04 2.12 2.31 2jweA1 VAL 44 HG13 0.21 0.02 -0.06 -0.04 0.97 1.10 2jweA1 VAL 44 HG23 0.04 0.03 0.02 -0.04 0.95 1.00 2jweA1 VAL 45 H 0.11 0.34 0.24 -0.55 8.24 8.38 2jweA1 VAL 45 HA 0.03 0.08 0.68 -0.75 4.13 4.16 2jweA1 VAL 45 HB 0.02 -0.01 -0.13 -0.04 2.12 1.96 2jweA1 VAL 45 HG13 -0.00 -0.04 -0.22 -0.04 0.97 0.67 2jweA1 VAL 45 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 2jweA1 LEU 46 H 0.00 0.79 0.45 -0.55 8.37 9.06 2jweA1 LEU 46 HA -0.09 0.16 0.92 -0.75 4.35 4.58 2jweA1 LEU 46 HB2 -0.00 0.10 0.10 -0.04 1.64 1.80 2jweA1 LEU 46 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.50 2jweA1 LEU 46 HG -0.05 0.02 -0.07 -0.04 1.64 1.50 2jweA1 LEU 46 HD13 0.06 0.02 -0.21 -0.04 0.93 0.75 2jweA1 LEU 46 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2jweA1 LYS 47 H -0.01 0.33 0.34 -0.55 8.42 8.53 2jweA1 LYS 47 HA -0.02 0.33 0.96 -0.75 4.32 4.83 2jweA1 LYS 47 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 2jweA1 LYS 47 HB3 -0.01 -0.10 -0.14 -0.04 1.79 1.49 2jweA1 LYS 47 HG2 -0.01 -0.03 -0.40 -0.04 1.46 0.98 2jweA1 LYS 47 HG3 -0.02 0.07 -0.40 -0.04 1.46 1.07 2jweA1 LYS 47 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.50 2jweA1 LYS 47 HD3 -0.00 -0.00 -0.13 -0.04 1.68 1.50 2jweA1 LYS 47 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2jweA1 LYS 47 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.89 2jweA1 ILE 48 H -0.01 0.92 0.25 -0.55 8.25 8.86 2jweA1 ILE 48 HA -0.01 0.18 0.94 -0.75 4.18 4.54 2jweA1 ILE 48 HB -0.01 0.03 0.04 -0.04 1.89 1.91 2jweA1 ILE 48 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.32 2jweA1 ILE 48 HG13 -0.01 -0.12 -0.65 -0.04 1.21 0.38 2jweA1 ILE 48 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 2jweA1 ILE 48 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.71 2jweA1 ASN 49 H -0.01 0.53 0.14 -0.55 8.53 8.65 2jweA1 ASN 49 HA -0.00 -0.04 0.35 -0.75 4.76 4.32 2jweA1 ASN 49 HB2 -0.01 0.00 -0.29 -0.04 2.88 2.55 2jweA1 ASN 49 HB3 -0.01 0.09 0.21 -0.04 2.79 3.04 2jweA1 ASN 49 HD21 -0.01 0.06 -0.00 -0.04 7.03 7.05 2jweA1 ASN 49 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.73 2jweA1 GLY 50 H -0.00 -0.04 -0.39 -0.55 8.43 7.44 2jweA1 GLY 50 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.64 2jweA1 GLY 50 HA3 -0.00 0.15 0.49 -0.51 4.01 4.13 2jweA1 THR 51 H -0.01 -0.01 -0.26 -0.55 8.28 7.46 2jweA1 THR 51 HA -0.01 0.11 0.76 -0.75 4.39 4.50 2jweA1 THR 51 HB -0.01 0.04 -0.00 -0.04 4.32 4.31 2jweA1 THR 51 HG23 -0.01 -0.03 0.05 -0.04 1.22 1.19 2jweA1 VAL 52 H -0.01 0.14 0.14 -0.55 8.24 7.97 2jweA1 VAL 52 HA -0.02 0.11 0.57 -0.75 4.13 4.03 2jweA1 VAL 52 HB -0.02 0.03 0.11 -0.04 2.12 2.20 2jweA1 VAL 52 HG13 -0.04 0.00 0.12 -0.04 0.97 1.01 2jweA1 VAL 52 HG23 -0.01 0.01 0.07 -0.04 0.95 0.97 2jweA1 THR 53 H -0.05 0.69 0.36 -0.55 8.28 8.73 2jweA1 THR 53 HA -0.03 0.17 0.77 -0.75 4.39 4.55 2jweA1 THR 53 HB -0.04 0.04 -0.11 -0.04 4.32 4.16 2jweA1 THR 53 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 2jweA1 GLU 54 H -0.05 0.11 -0.02 -0.55 8.60 8.09 2jweA1 GLU 54 HA -0.12 0.22 1.02 -0.75 4.29 4.65 2jweA1 GLU 54 HB2 -0.12 -0.05 0.15 -0.04 2.09 2.03 2jweA1 GLU 54 HB3 -0.05 0.01 0.03 -0.04 1.99 1.94 2jweA1 GLU 54 HG2 -0.07 0.00 0.09 -0.04 2.34 2.32 2jweA1 GLU 54 HG3 -0.49 0.04 0.26 -0.04 2.34 2.10 2jweA1 ASN 55 H -0.01 0.83 0.33 -0.55 8.53 9.14 2jweA1 ASN 55 HA 0.02 -0.12 0.42 -0.75 4.76 4.33 2jweA1 ASN 55 HB2 0.00 0.18 0.17 -0.04 2.88 3.19 2jweA1 ASN 55 HB3 0.01 -0.01 0.21 -0.04 2.79 2.96 2jweA1 ASN 55 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 2jweA1 ASN 55 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.63 2jweA1 MET 56 H -0.01 0.06 -0.79 -0.55 8.47 7.19 2jweA1 MET 56 HA 0.00 0.15 0.65 -0.75 4.52 4.57 2jweA1 MET 56 HB2 -0.01 0.03 -0.27 -0.04 2.15 1.86 2jweA1 MET 56 HB3 -0.01 0.03 -0.21 -0.04 2.03 1.80 2jweA1 MET 56 HG2 -0.01 -0.03 -0.04 -0.04 2.63 2.51 2jweA1 MET 56 HG3 -0.00 -0.08 0.07 -0.04 2.56 2.50 2jweA1 MET 56 HE3 -0.02 -0.02 -0.06 -0.04 2.10 1.96 2jweA1 SER 57 H 0.00 0.11 0.13 -0.55 8.46 8.15 2jweA1 SER 57 HA 0.01 0.19 0.53 -0.75 4.49 4.47 2jweA1 SER 57 HB2 0.00 -0.11 0.13 -0.04 3.95 3.92 2jweA1 SER 57 HB3 0.00 -0.02 0.12 -0.04 3.93 4.00 2jweA1 LEU 58 H 0.01 0.23 0.18 -0.55 8.37 8.24 2jweA1 LEU 58 HA -0.01 0.13 0.37 -0.75 4.35 4.09 2jweA1 LEU 58 HB2 0.00 0.08 0.17 -0.04 1.64 1.85 2jweA1 LEU 58 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.67 2jweA1 LEU 58 HG -0.03 -0.02 -0.05 -0.04 1.64 1.49 2jweA1 LEU 58 HD13 -0.06 0.01 0.09 -0.04 0.93 0.93 2jweA1 LEU 58 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 2jweA1 THR 59 H -0.00 0.04 -0.34 -0.55 8.28 7.43 2jweA1 THR 59 HA -0.01 0.13 0.42 -0.75 4.39 4.17 2jweA1 THR 59 HB -0.00 0.04 -0.05 -0.04 4.32 4.27 2jweA1 THR 59 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 2jweA1 ASP 60 H -0.01 0.14 -0.21 -0.55 8.40 7.77 2jweA1 ASP 60 HA -0.01 0.06 0.38 -0.75 4.63 4.31 2jweA1 ASP 60 HB2 -0.01 0.12 0.14 -0.04 2.71 2.92 2jweA1 ASP 60 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 2jweA1 ALA 61 H -0.01 0.34 -0.33 -0.55 8.40 7.85 2jweA1 ALA 61 HA -0.02 0.05 0.32 -0.75 4.34 3.94 2jweA1 ALA 61 HB3 -0.03 0.05 0.03 -0.04 1.41 1.42 2jweA1 LYS 62 H -0.02 0.32 -0.38 -0.55 8.42 7.78 2jweA1 LYS 62 HA -0.02 0.03 0.41 -0.75 4.32 3.99 2jweA1 LYS 62 HB2 -0.02 0.18 0.14 -0.04 1.87 2.13 2jweA1 LYS 62 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2jweA1 LYS 62 HG2 -0.03 0.08 0.11 -0.04 1.46 1.58 2jweA1 LYS 62 HG3 -0.02 -0.07 0.06 -0.04 1.46 1.40 2jweA1 LYS 62 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.64 2jweA1 LYS 62 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2jweA1 LYS 62 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 2jweA1 LYS 62 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2jweA1 THR 63 H -0.01 0.35 -0.25 -0.55 8.28 7.82 2jweA1 THR 63 HA -0.01 0.04 0.43 -0.75 4.39 4.10 2jweA1 THR 63 HB -0.01 0.07 0.06 -0.04 4.32 4.41 2jweA1 THR 63 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 2jweA1 LEU 64 H -0.01 0.46 -0.13 -0.55 8.37 8.14 2jweA1 LEU 64 HA -0.01 0.03 0.34 -0.75 4.35 3.96 2jweA1 LEU 64 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 2jweA1 LEU 64 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.46 2jweA1 LEU 64 HG -0.01 -0.03 -0.00 -0.04 1.64 1.56 2jweA1 LEU 64 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2jweA1 LEU 64 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.79 2jweA1 ILE 65 H -0.01 0.30 -0.49 -0.55 8.25 7.49 2jweA1 ILE 65 HA -0.01 0.01 0.42 -0.75 4.18 3.85 2jweA1 ILE 65 HB -0.02 0.18 0.08 -0.04 1.89 2.09 2jweA1 ILE 65 HG12 -0.02 -0.08 -0.02 -0.04 1.49 1.33 2jweA1 ILE 65 HG13 -0.02 0.19 0.08 -0.04 1.21 1.42 2jweA1 ILE 65 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.86 2jweA1 ILE 65 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.75 2jweA1 GLU 66 H -0.01 0.27 -0.23 -0.55 8.60 8.08 2jweA1 GLU 66 HA -0.01 0.08 0.50 -0.75 4.29 4.11 2jweA1 GLU 66 HB2 -0.01 0.06 0.20 -0.04 2.09 2.30 2jweA1 GLU 66 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2jweA1 GLU 66 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.27 2jweA1 GLU 66 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2jweA1 ARG 67 H -0.01 0.58 -0.07 -0.55 8.46 8.41 2jweA1 ARG 67 HA -0.01 -0.01 0.32 -0.75 4.34 3.90 2jweA1 ARG 67 HB2 -0.01 0.06 0.07 -0.04 1.90 1.98 2jweA1 ARG 67 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.73 2jweA1 ARG 67 HG2 -0.00 -0.03 0.00 -0.04 1.67 1.59 2jweA1 ARG 67 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 2jweA1 ARG 67 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2jweA1 ARG 67 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2jweA1 SER 68 H -0.01 0.22 -0.55 -0.55 8.46 7.58 2jweA1 SER 68 HA -0.00 -0.10 0.36 -0.75 4.49 3.99 2jweA1 SER 68 HB2 -0.01 0.10 0.07 -0.04 3.95 4.08 2jweA1 SER 68 HB3 -0.01 0.04 -0.14 -0.04 3.93 3.79 2jweA1 LYS 69 H -0.00 0.06 0.23 -0.55 8.42 8.16 2jweA1 LYS 69 HA -0.00 0.18 0.50 -0.75 4.32 4.24 2jweA1 LYS 69 HB2 -0.00 -0.06 0.20 -0.04 1.87 1.97 2jweA1 LYS 69 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.70 2jweA1 LYS 69 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.42 2jweA1 LYS 69 HG3 -0.00 0.10 0.06 -0.04 1.46 1.57 2jweA1 LYS 69 HD2 -0.00 -0.07 0.07 -0.04 1.69 1.65 2jweA1 LYS 69 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 2jweA1 LYS 69 HE2 -0.00 0.02 0.06 -0.04 2.99 3.03 2jweA1 LYS 69 HE3 -0.00 0.07 0.19 -0.04 2.99 3.20 2jweA1 GLY 70 H -0.00 -0.00 -0.12 -0.55 8.43 7.76 2jweA1 GLY 70 HA2 -0.00 0.21 0.67 -0.51 4.01 4.38 2jweA1 GLY 70 HA3 -0.00 -0.02 0.28 -0.51 4.01 3.75 2jweA1 LYS 71 H -0.00 0.08 0.12 -0.55 8.42 8.07 2jweA1 LYS 71 HA -0.00 0.14 0.69 -0.75 4.32 4.39 2jweA1 LYS 71 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.94 2jweA1 LYS 71 HB3 -0.00 0.03 -0.05 -0.04 1.79 1.72 2jweA1 LYS 71 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.44 2jweA1 LYS 71 HG3 -0.00 0.05 -0.04 -0.04 1.46 1.42 2jweA1 LYS 71 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.65 2jweA1 LYS 71 HD3 -0.00 -0.10 0.06 -0.04 1.68 1.60 2jweA1 LYS 71 HE2 -0.00 0.01 0.00 -0.04 2.99 2.95 2jweA1 LYS 71 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2jweA1 LEU 72 H -0.00 0.20 0.16 -0.55 8.37 8.18 2jweA1 LEU 72 HA -0.00 0.16 0.93 -0.75 4.35 4.67 2jweA1 LEU 72 HB2 -0.01 0.07 0.00 -0.04 1.64 1.67 2jweA1 LEU 72 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.54 2jweA1 LEU 72 HG -0.01 0.07 0.00 -0.04 1.64 1.67 2jweA1 LEU 72 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 2jweA1 LEU 72 HD23 -0.01 -0.05 -0.13 -0.04 0.89 0.66 2jweA1 LYS 73 H -0.00 0.19 0.16 -0.55 8.42 8.21 2jweA1 LYS 73 HA -0.00 0.22 0.85 -0.75 4.32 4.64 2jweA1 LYS 73 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.93 2jweA1 LYS 73 HB3 -0.00 -0.03 -0.05 -0.04 1.79 1.67 2jweA1 LYS 73 HG2 -0.00 0.06 -0.04 -0.04 1.46 1.44 2jweA1 LYS 73 HG3 -0.00 0.02 -0.19 -0.04 1.46 1.24 2jweA1 LYS 73 HD2 -0.00 -0.03 -0.09 -0.04 1.69 1.53 2jweA1 LYS 73 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 2jweA1 LYS 73 HE2 -0.00 0.00 -0.09 -0.04 2.99 2.86 2jweA1 LYS 73 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 2jweA1 MET 74 H -0.00 0.27 0.12 -0.55 8.47 8.31 2jweA1 MET 74 HA -0.00 0.23 0.92 -0.75 4.52 4.91 2jweA1 MET 74 HB2 -0.00 -0.02 -0.05 -0.04 2.15 2.05 2jweA1 MET 74 HB3 0.00 -0.00 -0.11 -0.04 2.03 1.88 2jweA1 MET 74 HG2 -0.01 0.01 -0.04 -0.04 2.63 2.55 2jweA1 MET 74 HG3 -0.01 0.17 -0.11 -0.04 2.56 2.56 2jweA1 MET 74 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 2jweA1 VAL 75 H -0.00 0.76 0.25 -0.55 8.24 8.70 2jweA1 VAL 75 HA 0.01 0.18 0.90 -0.75 4.13 4.45 2jweA1 VAL 75 HB -0.00 -0.17 0.23 -0.04 2.12 2.14 2jweA1 VAL 75 HG13 0.01 0.03 -0.03 -0.04 0.97 0.93 2jweA1 VAL 75 HG23 0.00 0.00 -0.11 -0.04 0.95 0.81 2jweA1 VAL 76 H 0.01 0.21 0.18 -0.55 8.24 8.10 2jweA1 VAL 76 HA 0.03 0.20 1.07 -0.75 4.13 4.68 2jweA1 VAL 76 HB 0.04 0.05 0.06 -0.04 2.12 2.22 2jweA1 VAL 76 HG13 0.03 -0.05 -0.45 -0.04 0.97 0.46 2jweA1 VAL 76 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 2jweA1 GLN 77 H 0.04 0.52 0.34 -0.55 8.47 8.82 2jweA1 GLN 77 HA 0.03 0.10 0.88 -0.75 4.36 4.61 2jweA1 GLN 77 HB2 0.06 0.00 0.04 -0.04 2.15 2.21 2jweA1 GLN 77 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 2jweA1 GLN 77 HG2 0.02 -0.21 0.12 -0.04 2.40 2.29 2jweA1 GLN 77 HG3 0.04 -0.02 0.02 -0.04 2.39 2.39 2jweA1 GLN 77 HE21 0.02 -0.06 -0.71 -0.04 6.97 6.18 2jweA1 GLN 77 HE22 0.01 0.00 -0.37 -0.04 7.69 7.29 2jweA1 ARG 78 H 0.02 0.02 0.19 -0.55 8.46 8.13 2jweA1 ARG 78 HA 0.01 0.23 0.90 -0.75 4.34 4.73 2jweA1 ARG 78 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.84 2jweA1 ARG 78 HB3 0.01 -0.01 -0.02 -0.04 1.80 1.73 2jweA1 ARG 78 HG2 0.01 0.06 -0.05 -0.04 1.67 1.65 2jweA1 ARG 78 HG3 0.01 0.00 -0.03 -0.04 1.67 1.61 2jweA1 ARG 78 HD2 0.01 -0.01 0.08 -0.04 3.22 3.25 2jweA1 ARG 78 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 2jweA1 ASP 79 H 0.01 -0.01 0.19 -0.55 8.40 8.04 2jweA1 ASP 79 HA 0.00 0.07 0.56 -0.75 4.63 4.51 2jweA1 ASP 79 HB2 0.00 -0.02 0.04 -0.04 2.71 2.69 2jweA1 ASP 79 HB3 0.01 0.04 0.12 -0.04 2.70 2.82 2jweA1 GLU 80 H 0.00 0.14 0.18 -0.55 8.60 8.37 2jweA1 GLU 80 HA -0.00 0.13 0.69 -0.75 4.29 4.35 2jweA1 GLU 80 HB2 -0.00 0.04 -0.24 -0.04 2.09 1.85 2jweA1 GLU 80 HB3 -0.01 0.09 0.11 -0.04 1.99 2.14 2jweA1 GLU 80 HG2 -0.01 -0.02 0.12 -0.04 2.34 2.38 2jweA1 GLU 80 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2jweA1 LEU 81 H -0.00 -0.05 0.03 -0.55 8.37 7.80 2jweA1 LEU 81 HA -0.00 -0.06 0.37 -0.75 4.35 3.90 2jweA1 LEU 81 HB2 -0.01 0.27 -0.21 -0.04 1.64 1.65 2jweA1 LEU 81 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.63 2jweA1 LEU 81 HG -0.00 -0.05 -0.09 -0.04 1.64 1.46 2jweA1 LEU 81 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 2jweA1 LEU 81 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2jweA1 GLU 82 H -0.00 0.06 0.05 -0.55 8.60 8.16 2jweA1 GLU 82 HA -0.00 0.29 0.63 -0.75 4.29 4.45 2jweA1 GLU 82 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.03 2jweA1 GLU 82 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 2jweA1 GLU 82 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.26 2jweA1 GLU 82 HG3 -0.00 0.27 -0.29 -0.04 2.34 2.27