============================================================================= 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. TYR 21 0.840 8.138 0.893 -4.299 -99.200 -91.000 PHE 25 1.000 17.928 -2.837 -5.082 -99.200 -91.000 HIS 43 0.900 9.686 3.393 5.581 -99.200 -91.000 HIS 63 0.900 23.610 -2.424 -8.537 -99.200 -91.000 TYR 68 0.840 3.238 3.028 -10.640 -99.200 -91.000 TYR 72 0.840 -4.088 -4.479 -0.292 -99.200 -91.000 TYR 81 0.840 -12.354 -2.047 12.490 -99.200 -91.000 TYR 85 0.840 -21.133 -2.474 11.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g1dA3 MET 1 HA 0.09 0.19 0.26 -0.75 4.52 4.30 2g1dA3 MET 1 HB2 0.02 -0.06 -0.07 -0.04 2.15 2.00 2g1dA3 MET 1 HB3 0.04 -0.07 -0.19 -0.04 2.03 1.77 2g1dA3 MET 1 HG2 0.03 -0.08 -0.09 -0.04 2.63 2.45 2g1dA3 MET 1 HG3 0.13 -0.01 -0.10 -0.04 2.56 2.54 2g1dA3 MET 1 HE3 -0.01 -0.07 0.11 -0.04 2.10 2.09 2g1dA3 ASP 2 H 0.02 0.01 0.17 -0.55 8.40 8.04 2g1dA3 ASP 2 HA -0.02 0.20 0.95 -0.75 4.63 5.01 2g1dA3 ASP 2 HB2 -0.03 -0.14 0.19 -0.04 2.71 2.68 2g1dA3 ASP 2 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 2g1dA3 LEU 3 H -0.12 0.21 0.08 -0.55 8.37 7.99 2g1dA3 LEU 3 HA -0.07 0.59 1.09 -0.75 4.35 5.20 2g1dA3 LEU 3 HB2 -0.17 -0.08 -0.13 -0.04 1.64 1.23 2g1dA3 LEU 3 HB3 -0.58 0.07 0.04 -0.04 1.64 1.14 2g1dA3 LEU 3 HG -0.00 -0.05 -0.28 -0.04 1.64 1.28 2g1dA3 LEU 3 HD13 0.02 0.02 -0.25 -0.04 0.93 0.68 2g1dA3 LEU 3 HD23 0.01 -0.05 -0.38 -0.04 0.89 0.42 2g1dA3 ILE 4 H -0.02 0.72 0.36 -0.55 8.25 8.76 2g1dA3 ILE 4 HA 0.11 0.15 0.97 -0.75 4.18 4.66 2g1dA3 ILE 4 HB 0.04 0.02 0.00 -0.04 1.89 1.91 2g1dA3 ILE 4 HG12 -0.01 -0.05 0.25 -0.04 1.49 1.64 2g1dA3 ILE 4 HG13 -0.01 -0.03 0.01 -0.04 1.21 1.14 2g1dA3 ILE 4 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 2g1dA3 ILE 4 HD13 -0.03 0.08 -0.03 -0.04 0.88 0.86 2g1dA3 ILE 5 H 0.16 0.22 0.16 -0.55 8.25 8.24 2g1dA3 ILE 5 HA 0.12 0.26 1.02 -0.75 4.18 4.83 2g1dA3 ILE 5 HB 0.19 -0.01 -0.17 -0.04 1.89 1.86 2g1dA3 ILE 5 HG12 0.12 0.03 -0.47 -0.04 1.49 1.13 2g1dA3 ILE 5 HG13 0.11 -0.05 -0.23 -0.04 1.21 1.01 2g1dA3 ILE 5 HG23 0.14 0.07 -0.10 -0.04 0.93 1.00 2g1dA3 ILE 5 HD13 0.18 0.01 -0.19 -0.04 0.88 0.84 2g1dA3 LYS 6 H 0.10 0.83 0.17 -0.55 8.42 8.96 2g1dA3 LYS 6 HA 0.05 0.18 0.92 -0.75 4.32 4.72 2g1dA3 LYS 6 HB2 0.06 -0.01 0.02 -0.04 1.87 1.89 2g1dA3 LYS 6 HB3 0.05 -0.06 0.27 -0.04 1.79 2.01 2g1dA3 LYS 6 HG2 0.03 0.06 0.08 -0.04 1.46 1.58 2g1dA3 LYS 6 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 2g1dA3 LYS 6 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 2g1dA3 LYS 6 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 2g1dA3 LYS 6 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2g1dA3 LYS 6 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2g1dA3 GLU 7 H 0.05 0.23 -0.08 -0.55 8.60 8.25 2g1dA3 GLU 7 HA 0.05 -0.08 0.65 -0.75 4.29 4.15 2g1dA3 GLU 7 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.00 2g1dA3 GLU 7 HB3 0.03 0.33 -0.03 -0.04 1.99 2.28 2g1dA3 GLU 7 HG2 0.06 -0.05 -0.08 -0.04 2.34 2.24 2g1dA3 GLU 7 HG3 0.07 -0.23 -0.25 -0.04 2.34 1.89 2g1dA3 LYS 8 H 0.03 0.28 0.16 -0.55 8.42 8.34 2g1dA3 LYS 8 HA 0.02 0.10 0.95 -0.75 4.32 4.63 2g1dA3 LYS 8 HB2 0.02 0.10 0.31 -0.04 1.87 2.27 2g1dA3 LYS 8 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 2g1dA3 LYS 8 HG2 0.03 -0.05 -0.58 -0.04 1.46 0.81 2g1dA3 LYS 8 HG3 0.03 0.04 0.13 -0.04 1.46 1.62 2g1dA3 LYS 8 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 2g1dA3 LYS 8 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2g1dA3 LYS 8 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2g1dA3 LYS 8 HE3 0.01 0.03 0.03 -0.04 2.99 3.03 2g1dA3 ARG 9 H 0.01 0.19 0.14 -0.55 8.46 8.25 2g1dA3 ARG 9 HA 0.01 -0.01 1.17 -0.75 4.34 4.76 2g1dA3 ARG 9 HB2 0.00 -0.03 0.02 -0.04 1.90 1.85 2g1dA3 ARG 9 HB3 0.01 0.02 -0.11 -0.04 1.80 1.68 2g1dA3 ARG 9 HG2 0.01 0.07 -0.17 -0.04 1.67 1.54 2g1dA3 ARG 9 HG3 0.01 -0.16 -0.48 -0.04 1.67 1.00 2g1dA3 ARG 9 HD2 0.00 0.06 -0.01 -0.04 3.22 3.24 2g1dA3 ARG 9 HD3 0.01 0.14 0.03 -0.04 3.22 3.36 2g1dA3 ASP 10 H 0.01 0.38 0.32 -0.55 8.40 8.55 2g1dA3 ASP 10 HA -0.00 0.11 0.94 -0.75 4.63 4.93 2g1dA3 ASP 10 HB2 0.00 -0.01 -0.05 -0.04 2.71 2.61 2g1dA3 ASP 10 HB3 0.00 0.07 0.20 -0.04 2.70 2.93 2g1dA3 ASN 11 H -0.00 0.21 0.07 -0.55 8.53 8.26 2g1dA3 ASN 11 HA -0.00 0.05 1.16 -0.75 4.76 5.22 2g1dA3 ASN 11 HB2 -0.01 0.02 0.11 -0.04 2.88 2.96 2g1dA3 ASN 11 HB3 -0.01 0.04 -0.03 -0.04 2.79 2.75 2g1dA3 ASN 11 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 2g1dA3 ASN 11 HD22 -0.01 0.07 -0.14 -0.04 7.74 7.62 2g1dA3 PRO 12 HA -0.01 0.26 0.71 -0.51 4.44 4.89 2g1dA3 PRO 12 HB2 -0.01 -0.05 0.24 -0.04 2.28 2.42 2g1dA3 PRO 12 HB3 -0.01 0.12 0.03 -0.04 2.02 2.12 2g1dA3 PRO 12 HG2 -0.00 -0.14 0.17 -0.04 2.03 2.02 2g1dA3 PRO 12 HG3 -0.00 0.18 0.06 -0.04 2.03 2.23 2g1dA3 PRO 12 HD2 -0.00 -0.38 0.10 -0.04 3.68 3.36 2g1dA3 PRO 12 HD3 -0.00 0.44 0.27 -0.04 3.65 4.31 2g1dA3 ILE 13 H -0.01 0.13 0.17 -0.55 8.25 7.99 2g1dA3 ILE 13 HA -0.02 0.18 0.50 -0.75 4.18 4.09 2g1dA3 ILE 13 HB -0.02 0.07 0.04 -0.04 1.89 1.95 2g1dA3 ILE 13 HG12 -0.01 -0.19 0.17 -0.04 1.49 1.42 2g1dA3 ILE 13 HG13 -0.01 0.09 -0.21 -0.04 1.21 1.04 2g1dA3 ILE 13 HG23 -0.01 0.01 0.07 -0.04 0.93 0.95 2g1dA3 ILE 13 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 2g1dA3 LEU 14 H -0.00 0.01 0.01 -0.55 8.37 7.84 2g1dA3 LEU 14 HA -0.00 0.27 0.79 -0.75 4.35 4.66 2g1dA3 LEU 14 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 2g1dA3 LEU 14 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 2g1dA3 LEU 14 HG 0.01 0.04 0.01 -0.04 1.64 1.65 2g1dA3 LEU 14 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2g1dA3 LEU 14 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 2g1dA3 LYS 15 H -0.01 0.09 -0.40 -0.55 8.42 7.55 2g1dA3 LYS 15 HA -0.01 -0.03 0.32 -0.75 4.32 3.86 2g1dA3 LYS 15 HB2 -0.01 0.03 -0.93 -0.04 1.87 0.92 2g1dA3 LYS 15 HB3 -0.01 -0.08 0.20 -0.04 1.79 1.85 2g1dA3 LYS 15 HG2 -0.03 0.01 -0.15 -0.04 1.46 1.24 2g1dA3 LYS 15 HG3 -0.02 0.01 -0.07 -0.04 1.46 1.34 2g1dA3 LYS 15 HD2 -0.02 -0.04 -0.27 -0.04 1.69 1.31 2g1dA3 LYS 15 HD3 -0.03 0.04 -0.37 -0.04 1.68 1.28 2g1dA3 LYS 15 HE2 -0.05 -0.04 -0.15 -0.04 2.99 2.71 2g1dA3 LYS 15 HE3 -0.03 0.01 -0.13 -0.04 2.99 2.79 2g1dA3 ARG 16 H 0.01 0.01 0.13 -0.55 8.46 8.06 2g1dA3 ARG 16 HA 0.04 0.25 0.93 -0.75 4.34 4.80 2g1dA3 ARG 16 HB2 0.02 -0.10 0.04 -0.04 1.90 1.81 2g1dA3 ARG 16 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 2g1dA3 ARG 16 HG2 0.03 0.15 0.08 -0.04 1.67 1.89 2g1dA3 ARG 16 HG3 0.03 -0.04 0.05 -0.04 1.67 1.66 2g1dA3 ARG 16 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.12 2g1dA3 ARG 16 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 2g1dA3 LYS 17 H 0.03 0.41 0.38 -0.55 8.42 8.69 2g1dA3 LYS 17 HA 0.01 -0.03 1.22 -0.75 4.32 4.77 2g1dA3 LYS 17 HB2 0.01 0.08 0.11 -0.04 1.87 2.03 2g1dA3 LYS 17 HB3 0.01 -0.02 -0.17 -0.04 1.79 1.57 2g1dA3 LYS 17 HG2 0.01 0.09 -0.18 -0.04 1.46 1.34 2g1dA3 LYS 17 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 2g1dA3 LYS 17 HD2 0.02 0.07 -0.45 -0.04 1.69 1.29 2g1dA3 LYS 17 HD3 0.02 0.16 -0.25 -0.04 1.68 1.57 2g1dA3 LYS 17 HE2 0.01 0.05 -0.43 -0.04 2.99 2.58 2g1dA3 LYS 17 HE3 0.03 -0.23 0.15 -0.04 2.99 2.89 2g1dA3 GLU 18 H 0.02 0.69 0.48 -0.55 8.60 9.24 2g1dA3 GLU 18 HA 0.04 0.20 1.05 -0.75 4.29 4.82 2g1dA3 GLU 18 HB2 0.02 -0.02 0.19 -0.04 2.09 2.23 2g1dA3 GLU 18 HB3 0.02 0.00 0.13 -0.04 1.99 2.10 2g1dA3 GLU 18 HG2 0.01 -0.00 -0.34 -0.04 2.34 1.97 2g1dA3 GLU 18 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 2g1dA3 ILE 19 H 0.04 0.60 0.32 -0.55 8.25 8.66 2g1dA3 ILE 19 HA 0.05 0.19 1.19 -0.75 4.18 4.86 2g1dA3 ILE 19 HB 0.06 -0.03 0.07 -0.04 1.89 1.94 2g1dA3 ILE 19 HG12 0.06 -0.02 -0.54 -0.04 1.49 0.94 2g1dA3 ILE 19 HG13 0.04 0.02 -0.09 -0.04 1.21 1.14 2g1dA3 ILE 19 HG23 0.03 0.01 -0.24 -0.04 0.93 0.69 2g1dA3 ILE 19 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 2g1dA3 LYS 20 H 0.08 0.77 0.30 -0.55 8.42 9.01 2g1dA3 LYS 20 HA 0.18 0.08 1.06 -0.75 4.32 4.89 2g1dA3 LYS 20 HB2 0.13 0.07 0.22 -0.04 1.87 2.24 2g1dA3 LYS 20 HB3 0.09 0.02 0.20 -0.04 1.79 2.06 2g1dA3 LYS 20 HG2 0.07 0.01 0.12 -0.04 1.46 1.61 2g1dA3 LYS 20 HG3 0.09 -0.28 0.29 -0.04 1.46 1.53 2g1dA3 LYS 20 HD2 0.10 -0.01 -0.55 -0.04 1.69 1.19 2g1dA3 LYS 20 HD3 0.10 0.05 -0.07 -0.04 1.68 1.72 2g1dA3 LYS 20 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 2g1dA3 LYS 20 HE3 0.05 -0.02 -0.15 -0.04 2.99 2.83 2g1dA3 TYR 21 H 0.42 0.44 0.24 -0.55 8.29 8.84 2g1dA3 TYR 21 HA 0.04 0.25 0.95 -0.75 4.56 5.04 2g1dA3 TYR 21 HB2 0.02 0.02 -0.13 -0.04 3.06 2.93 2g1dA3 TYR 21 HB3 0.03 -0.01 -0.40 -0.04 2.98 2.56 2g1dA3 TYR 21 HD2 -0.00 0.01 -0.24 -0.04 7.15 6.87 2g1dA3 TYR 21 HE2 -0.05 -0.00 -0.25 -0.04 6.85 6.50 2g1dA3 VAL 22 H -0.03 0.35 0.17 -0.55 8.24 8.18 2g1dA3 VAL 22 HA -0.32 0.46 1.06 -0.75 4.13 4.57 2g1dA3 VAL 22 HB -0.05 0.01 0.10 -0.04 2.12 2.14 2g1dA3 VAL 22 HG13 -0.09 -0.02 -0.34 -0.04 0.97 0.49 2g1dA3 VAL 22 HG23 -0.06 -0.02 -0.23 -0.04 0.95 0.60 2g1dA3 LEU 23 H -0.17 0.52 0.27 -0.55 8.37 8.44 2g1dA3 LEU 23 HA -0.05 0.30 0.72 -0.75 4.35 4.57 2g1dA3 LEU 23 HB2 -0.08 0.03 -0.14 -0.04 1.64 1.40 2g1dA3 LEU 23 HB3 0.06 -0.03 0.07 -0.04 1.64 1.70 2g1dA3 LEU 23 HG 0.08 -0.08 -0.24 -0.04 1.64 1.36 2g1dA3 LEU 23 HD13 0.01 0.01 -0.16 -0.04 0.93 0.74 2g1dA3 LEU 23 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 2g1dA3 LYS 24 H -0.03 0.52 0.34 -0.55 8.42 8.69 2g1dA3 LYS 24 HA -0.36 0.06 1.00 -0.75 4.32 4.27 2g1dA3 LYS 24 HB2 -0.07 -0.00 0.13 -0.04 1.87 1.89 2g1dA3 LYS 24 HB3 -0.15 -0.00 -0.02 -0.04 1.79 1.58 2g1dA3 LYS 24 HG2 -0.11 -0.06 -0.11 -0.04 1.46 1.14 2g1dA3 LYS 24 HG3 -0.07 0.34 0.03 -0.04 1.46 1.72 2g1dA3 LYS 24 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 2g1dA3 LYS 24 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.52 2g1dA3 LYS 24 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.81 2g1dA3 LYS 24 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.88 2g1dA3 PHE 25 H -1.01 0.33 0.25 -0.55 8.34 7.36 2g1dA3 PHE 25 HA -0.02 0.24 1.01 -0.75 4.62 5.09 2g1dA3 PHE 25 HB2 -0.04 -0.01 -0.09 -0.04 3.15 2.97 2g1dA3 PHE 25 HB3 -0.04 -0.00 -0.07 -0.04 3.06 2.91 2g1dA3 PHE 25 HD2 -0.07 -0.08 -0.15 -0.04 7.28 6.94 2g1dA3 PHE 25 HE2 -0.09 -0.08 -0.01 -0.04 7.38 7.16 2g1dA3 PHE 25 HZ -0.02 -0.02 -0.36 -0.04 7.32 6.87 2g1dA3 ASP 26 H 0.09 0.36 0.12 -0.55 8.40 8.42 2g1dA3 ASP 26 HA 0.05 0.10 0.58 -0.75 4.63 4.60 2g1dA3 ASP 26 HB2 0.01 -0.10 0.04 -0.04 2.71 2.63 2g1dA3 ASP 26 HB3 -0.01 0.05 -0.24 -0.04 2.70 2.46 2g1dA3 SER 27 H 0.03 0.09 0.06 -0.55 8.46 8.09 2g1dA3 SER 27 HA 0.02 -0.04 0.36 -0.75 4.49 4.07 2g1dA3 SER 27 HB2 0.02 0.23 0.18 -0.04 3.95 4.34 2g1dA3 SER 27 HB3 0.01 -0.02 0.12 -0.04 3.93 4.01 2g1dA3 SER 28 H 0.02 -0.01 -0.06 -0.55 8.46 7.87 2g1dA3 SER 28 HA 0.01 -0.07 0.33 -0.75 4.49 4.00 2g1dA3 SER 28 HB2 0.01 0.13 -0.38 -0.04 3.95 3.67 2g1dA3 SER 28 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 2g1dA3 ARG 29 H -0.00 0.06 -0.00 -0.55 8.46 7.96 2g1dA3 ARG 29 HA 0.02 0.08 0.34 -0.75 4.34 4.03 2g1dA3 ARG 29 HB2 -0.00 0.02 -0.01 -0.04 1.90 1.86 2g1dA3 ARG 29 HB3 -0.06 -0.03 0.13 -0.04 1.80 1.80 2g1dA3 ARG 29 HG2 -0.21 -0.01 -0.07 -0.04 1.67 1.34 2g1dA3 ARG 29 HG3 -0.13 0.02 -0.40 -0.04 1.67 1.11 2g1dA3 ARG 29 HD2 -0.27 -0.02 -0.26 -0.04 3.22 2.63 2g1dA3 ARG 29 HD3 -0.15 0.01 -0.11 -0.04 3.22 2.93 2g1dA3 THR 30 H -0.01 0.27 0.17 -0.55 8.28 8.16 2g1dA3 THR 30 HA -0.03 0.21 0.93 -0.75 4.39 4.74 2g1dA3 THR 30 HB -0.01 0.09 -0.12 -0.04 4.32 4.24 2g1dA3 THR 30 HG23 -0.00 -0.02 0.10 -0.04 1.22 1.26 2g1dA3 PRO 31 HA -0.07 0.02 0.47 -0.51 4.44 4.36 2g1dA3 PRO 31 HB2 -0.05 0.01 -0.05 -0.04 2.28 2.15 2g1dA3 PRO 31 HB3 -0.10 0.03 0.03 -0.04 2.02 1.94 2g1dA3 PRO 31 HG2 -0.04 0.00 0.12 -0.04 2.03 2.07 2g1dA3 PRO 31 HG3 -0.06 0.05 0.04 -0.04 2.03 2.01 2g1dA3 PRO 31 HD2 -0.04 0.11 0.21 -0.04 3.68 3.91 2g1dA3 PRO 31 HD3 -0.08 0.19 -0.02 -0.04 3.65 3.71 2g1dA3 SER 32 H -0.02 0.16 0.23 -0.55 8.46 8.28 2g1dA3 SER 32 HA -0.01 0.26 0.96 -0.75 4.49 4.94 2g1dA3 SER 32 HB2 -0.01 0.24 0.02 -0.04 3.95 4.16 2g1dA3 SER 32 HB3 -0.00 -0.31 0.02 -0.04 3.93 3.60 2g1dA3 ARG 33 H -0.00 0.20 0.17 -0.55 8.46 8.27 2g1dA3 ARG 33 HA 0.00 0.18 0.55 -0.75 4.34 4.32 2g1dA3 ARG 33 HB2 0.00 -0.05 0.19 -0.04 1.90 2.01 2g1dA3 ARG 33 HB3 0.01 0.07 0.01 -0.04 1.80 1.84 2g1dA3 ARG 33 HG2 0.00 0.05 0.03 -0.04 1.67 1.71 2g1dA3 ARG 33 HG3 -0.00 0.04 0.01 -0.04 1.67 1.68 2g1dA3 ARG 33 HD2 -0.01 0.06 -0.03 -0.04 3.22 3.20 2g1dA3 ARG 33 HD3 -0.00 -0.10 0.11 -0.04 3.22 3.18 2g1dA3 GLU 34 H 0.00 0.09 0.08 -0.55 8.60 8.22 2g1dA3 GLU 34 HA 0.01 0.13 0.53 -0.75 4.29 4.20 2g1dA3 GLU 34 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 2g1dA3 GLU 34 HB3 0.01 0.03 0.04 -0.04 1.99 2.02 2g1dA3 GLU 34 HG2 0.01 0.06 -0.06 -0.04 2.34 2.31 2g1dA3 GLU 34 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 2g1dA3 GLU 35 H 0.00 0.04 -0.11 -0.55 8.60 7.99 2g1dA3 GLU 35 HA 0.01 0.11 0.36 -0.75 4.29 4.01 2g1dA3 GLU 35 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 2g1dA3 GLU 35 HB3 0.01 0.17 0.02 -0.04 1.99 2.15 2g1dA3 GLU 35 HG2 0.01 -0.16 0.07 -0.04 2.34 2.21 2g1dA3 GLU 35 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 2g1dA3 ILE 36 H 0.00 0.16 -0.25 -0.55 8.25 7.61 2g1dA3 ILE 36 HA 0.01 0.13 0.40 -0.75 4.18 3.97 2g1dA3 ILE 36 HB 0.00 -0.02 0.05 -0.04 1.89 1.88 2g1dA3 ILE 36 HG12 0.07 -0.02 -0.12 -0.04 1.49 1.38 2g1dA3 ILE 36 HG13 0.02 -0.00 -0.09 -0.04 1.21 1.10 2g1dA3 ILE 36 HG23 0.01 0.06 0.07 -0.04 0.93 1.03 2g1dA3 ILE 36 HD13 0.12 0.01 -0.20 -0.04 0.88 0.76 2g1dA3 LYS 37 H 0.02 0.23 -0.14 -0.55 8.42 7.98 2g1dA3 LYS 37 HA 0.03 0.04 0.36 -0.75 4.32 3.99 2g1dA3 LYS 37 HB2 0.01 0.11 0.24 -0.04 1.87 2.19 2g1dA3 LYS 37 HB3 0.02 0.00 0.06 -0.04 1.79 1.83 2g1dA3 LYS 37 HG2 0.02 -0.04 0.06 -0.04 1.46 1.45 2g1dA3 LYS 37 HG3 0.02 -0.01 0.22 -0.04 1.46 1.64 2g1dA3 LYS 37 HD2 0.01 -0.08 0.09 -0.04 1.69 1.67 2g1dA3 LYS 37 HD3 0.01 0.01 0.11 -0.04 1.68 1.77 2g1dA3 LYS 37 HE2 0.03 -0.04 0.04 -0.04 2.99 2.98 2g1dA3 LYS 37 HE3 0.03 0.03 0.05 -0.04 2.99 3.06 2g1dA3 GLU 38 H 0.01 0.38 -0.07 -0.55 8.60 8.38 2g1dA3 GLU 38 HA 0.02 0.01 0.45 -0.75 4.29 4.01 2g1dA3 GLU 38 HB2 0.02 -0.10 0.09 -0.04 2.09 2.05 2g1dA3 GLU 38 HB3 0.01 -0.01 0.24 -0.04 1.99 2.19 2g1dA3 GLU 38 HG2 0.02 0.11 0.07 -0.04 2.34 2.50 2g1dA3 GLU 38 HG3 0.04 -0.02 -0.28 -0.04 2.34 2.04 2g1dA3 LEU 39 H 0.01 0.39 -0.17 -0.55 8.37 8.05 2g1dA3 LEU 39 HA 0.05 -0.02 0.34 -0.75 4.35 3.96 2g1dA3 LEU 39 HB2 -0.06 -0.08 0.13 -0.04 1.64 1.59 2g1dA3 LEU 39 HB3 -0.03 0.47 0.28 -0.04 1.64 2.31 2g1dA3 LEU 39 HG -0.37 -0.04 -0.28 -0.04 1.64 0.91 2g1dA3 LEU 39 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.69 2g1dA3 LEU 39 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2g1dA3 ILE 40 H 0.01 0.39 -0.67 -0.55 8.25 7.43 2g1dA3 ILE 40 HA 0.04 0.03 0.48 -0.75 4.18 3.98 2g1dA3 ILE 40 HB 0.26 -0.09 -0.13 -0.04 1.89 1.89 2g1dA3 ILE 40 HG12 0.05 0.12 0.32 -0.04 1.49 1.93 2g1dA3 ILE 40 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.10 2g1dA3 ILE 40 HG23 0.18 -0.09 -0.15 -0.04 0.93 0.82 2g1dA3 ILE 40 HD13 0.05 -0.05 -0.20 -0.04 0.88 0.64 2g1dA3 ALA 41 H 0.03 0.78 0.05 -0.55 8.40 8.71 2g1dA3 ALA 41 HA 0.01 -0.01 0.23 -0.75 4.34 3.81 2g1dA3 ALA 41 HB3 -0.01 0.08 -0.20 -0.04 1.41 1.23 2g1dA3 LYS 42 H 0.06 0.55 -0.09 -0.55 8.42 8.38 2g1dA3 LYS 42 HA 0.04 0.56 0.49 -0.75 4.32 4.66 2g1dA3 LYS 42 HB2 0.17 0.03 0.05 -0.04 1.87 2.07 2g1dA3 LYS 42 HB3 0.07 -0.09 0.02 -0.04 1.79 1.74 2g1dA3 LYS 42 HG2 0.03 -0.11 0.03 -0.04 1.46 1.36 2g1dA3 LYS 42 HG3 0.04 0.39 0.18 -0.04 1.46 2.03 2g1dA3 LYS 42 HD2 0.05 -0.03 -0.19 -0.04 1.69 1.48 2g1dA3 LYS 42 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 2g1dA3 LYS 42 HE2 0.01 -0.09 0.01 -0.04 2.99 2.88 2g1dA3 LYS 42 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2g1dA3 HIS 43 H 0.29 0.34 -0.41 -0.55 8.41 8.09 2g1dA3 HIS 43 HA 0.02 0.00 0.37 -0.75 4.63 4.27 2g1dA3 HIS 43 HB2 0.05 0.20 0.19 -0.04 3.26 3.66 2g1dA3 HIS 43 HB3 0.04 -0.13 -0.02 -0.04 3.20 3.05 2g1dA3 HIS 43 HD2 0.03 -0.03 0.19 -0.04 6.97 7.12 2g1dA3 HIS 43 HE1 0.02 -0.09 0.06 -0.04 7.75 7.69 2g1dA3 GLU 44 H 0.13 0.59 -0.34 -0.55 8.60 8.43 2g1dA3 GLU 44 HA 0.08 -0.12 0.19 -0.75 4.29 3.69 2g1dA3 GLU 44 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 2g1dA3 GLU 44 HB3 0.02 -0.13 -0.10 -0.04 1.99 1.74 2g1dA3 GLU 44 HG2 0.01 -0.13 -0.22 -0.04 2.34 1.96 2g1dA3 GLU 44 HG3 0.09 0.12 -0.07 -0.04 2.34 2.44 2g1dA3 GLY 45 H 0.05 0.31 -1.23 -0.55 8.43 7.01 2g1dA3 GLY 45 HA2 0.01 0.01 0.27 -0.51 4.01 3.78 2g1dA3 GLY 45 HA3 0.01 0.04 0.77 -0.51 4.01 4.32 2g1dA3 VAL 46 H 0.02 0.60 0.08 -0.55 8.24 8.39 2g1dA3 VAL 46 HA -0.01 0.05 0.54 -0.75 4.13 3.95 2g1dA3 VAL 46 HB -0.05 -0.10 -0.15 -0.04 2.12 1.78 2g1dA3 VAL 46 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 2g1dA3 VAL 46 HG23 -0.00 -0.03 -0.43 -0.04 0.95 0.45 2g1dA3 ASP 47 H -0.04 0.08 0.04 -0.55 8.40 7.93 2g1dA3 ASP 47 HA -0.01 0.20 0.47 -0.75 4.63 4.53 2g1dA3 ASP 47 HB2 -0.06 -0.16 0.08 -0.04 2.71 2.53 2g1dA3 ASP 47 HB3 -0.02 -0.03 0.18 -0.04 2.70 2.79 2g1dA3 LYS 48 H -0.03 0.16 0.13 -0.55 8.42 8.14 2g1dA3 LYS 48 HA -0.03 0.16 0.37 -0.75 4.32 4.07 2g1dA3 LYS 48 HB2 -0.01 0.05 0.02 -0.04 1.87 1.88 2g1dA3 LYS 48 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 2g1dA3 LYS 48 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 2g1dA3 LYS 48 HG3 -0.03 -0.18 0.11 -0.04 1.46 1.32 2g1dA3 LYS 48 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2g1dA3 LYS 48 HD3 -0.01 0.03 -0.11 -0.04 1.68 1.55 2g1dA3 LYS 48 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2g1dA3 LYS 48 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2g1dA3 GLU 49 H -0.08 -0.01 -0.18 -0.55 8.60 7.79 2g1dA3 GLU 49 HA -0.12 0.14 0.48 -0.75 4.29 4.04 2g1dA3 GLU 49 HB2 -0.11 -0.07 0.10 -0.04 2.09 1.96 2g1dA3 GLU 49 HB3 -0.16 0.01 -0.05 -0.04 1.99 1.76 2g1dA3 GLU 49 HG2 -0.02 -0.00 -0.05 -0.04 2.34 2.22 2g1dA3 GLU 49 HG3 -0.02 0.07 -0.01 -0.04 2.34 2.33 2g1dA3 LEU 50 H -0.24 -0.07 -0.30 -0.55 8.37 7.21 2g1dA3 LEU 50 HA -0.98 0.44 0.63 -0.75 4.35 3.68 2g1dA3 LEU 50 HB2 -0.13 0.06 -0.12 -0.04 1.64 1.41 2g1dA3 LEU 50 HB3 -0.16 -0.16 -0.68 -0.04 1.64 0.60 2g1dA3 LEU 50 HG -0.11 -0.15 0.01 -0.04 1.64 1.35 2g1dA3 LEU 50 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.87 2g1dA3 LEU 50 HD23 -0.17 0.07 0.10 -0.04 0.89 0.84 2g1dA3 VAL 51 H -0.26 0.29 -0.87 -0.55 8.24 6.84 2g1dA3 VAL 51 HA -0.01 0.15 0.83 -0.75 4.13 4.35 2g1dA3 VAL 51 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 2g1dA3 VAL 51 HG13 -0.01 0.06 -0.02 -0.04 0.97 0.95 2g1dA3 VAL 51 HG23 -0.04 0.21 -0.04 -0.04 0.95 1.03 2g1dA3 ILE 52 H 0.08 0.61 0.31 -0.55 8.25 8.69 2g1dA3 ILE 52 HA 0.08 0.10 0.85 -0.75 4.18 4.45 2g1dA3 ILE 52 HB 0.03 0.02 -0.08 -0.04 1.89 1.82 2g1dA3 ILE 52 HG12 -0.06 -0.03 -0.08 -0.04 1.49 1.28 2g1dA3 ILE 52 HG13 0.00 -0.06 -0.11 -0.04 1.21 1.01 2g1dA3 ILE 52 HG23 0.20 -0.06 -0.28 -0.04 0.93 0.75 2g1dA3 ILE 52 HD13 -0.03 -0.02 -0.21 -0.04 0.88 0.58 2g1dA3 VAL 53 H -0.04 0.20 0.05 -0.55 8.24 7.90 2g1dA3 VAL 53 HA -0.18 0.08 1.24 -0.75 4.13 4.52 2g1dA3 VAL 53 HB -0.66 0.09 0.04 -0.04 2.12 1.55 2g1dA3 VAL 53 HG13 -0.26 0.02 -0.29 -0.04 0.97 0.39 2g1dA3 VAL 53 HG23 -0.08 0.00 -0.12 -0.04 0.95 0.71 2g1dA3 ASP 54 H -0.18 0.22 0.23 -0.55 8.40 8.13 2g1dA3 ASP 54 HA -0.08 0.13 0.92 -0.75 4.63 4.85 2g1dA3 ASP 54 HB2 -0.04 -0.00 0.06 -0.04 2.71 2.69 2g1dA3 ASP 54 HB3 -0.04 -0.00 -0.01 -0.04 2.70 2.61 2g1dA3 ASN 55 H -0.06 0.06 0.11 -0.55 8.53 8.09 2g1dA3 ASN 55 HA -0.03 -0.03 0.41 -0.75 4.76 4.35 2g1dA3 ASN 55 HB2 -0.03 -0.05 -0.26 -0.04 2.88 2.50 2g1dA3 ASN 55 HB3 -0.31 0.10 0.13 -0.04 2.79 2.66 2g1dA3 ASN 55 HD21 0.08 -0.01 -0.01 -0.04 7.03 7.05 2g1dA3 ASN 55 HD22 0.07 0.01 0.01 -0.04 7.74 7.79 2g1dA3 ASN 56 H -0.00 0.12 0.07 -0.55 8.53 8.18 2g1dA3 ASN 56 HA 0.04 0.08 0.84 -0.75 4.76 4.96 2g1dA3 ASN 56 HB2 0.02 0.06 -0.12 -0.04 2.88 2.81 2g1dA3 ASN 56 HB3 0.08 0.08 -0.24 -0.04 2.79 2.66 2g1dA3 ASN 56 HD21 0.01 -0.00 0.06 -0.04 7.03 7.05 2g1dA3 ASN 56 HD22 0.02 0.02 0.34 -0.04 7.74 8.08 2g1dA3 LYS 57 H 0.08 -0.00 0.28 -0.55 8.42 8.22 2g1dA3 LYS 57 HA 0.05 0.02 0.60 -0.75 4.32 4.24 2g1dA3 LYS 57 HB2 0.06 0.02 -0.02 -0.04 1.87 1.89 2g1dA3 LYS 57 HB3 0.11 -0.02 0.07 -0.04 1.79 1.90 2g1dA3 LYS 57 HG2 0.08 0.00 -0.44 -0.04 1.46 1.06 2g1dA3 LYS 57 HG3 0.06 -0.01 -0.10 -0.04 1.46 1.37 2g1dA3 LYS 57 HD2 0.12 0.02 -0.03 -0.04 1.69 1.76 2g1dA3 LYS 57 HD3 0.20 -0.08 -0.02 -0.04 1.68 1.74 2g1dA3 LYS 57 HE2 0.13 0.11 -0.01 -0.04 2.99 3.18 2g1dA3 LYS 57 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.99 2g1dA3 GLN 58 H 0.04 0.18 0.23 -0.55 8.47 8.38 2g1dA3 GLN 58 HA 0.03 -0.07 0.96 -0.75 4.36 4.53 2g1dA3 GLN 58 HB2 0.06 0.06 0.09 -0.04 2.15 2.32 2g1dA3 GLN 58 HB3 0.05 -0.01 0.22 -0.04 2.02 2.24 2g1dA3 GLN 58 HG2 0.05 0.07 -0.02 -0.04 2.40 2.46 2g1dA3 GLN 58 HG3 0.12 -0.05 0.01 -0.04 2.39 2.43 2g1dA3 GLN 58 HE21 0.08 0.06 -0.16 -0.04 6.97 6.91 2g1dA3 GLN 58 HE22 0.16 0.01 -0.15 -0.04 7.69 7.66 2g1dA3 LEU 59 H 0.01 0.23 0.11 -0.55 8.37 8.17 2g1dA3 LEU 59 HA 0.01 0.19 0.99 -0.75 4.35 4.78 2g1dA3 LEU 59 HB2 0.00 0.00 -0.02 -0.04 1.64 1.59 2g1dA3 LEU 59 HB3 0.01 0.03 -0.03 -0.04 1.64 1.62 2g1dA3 LEU 59 HG 0.02 0.01 -0.04 -0.04 1.64 1.59 2g1dA3 LEU 59 HD13 0.03 0.07 -0.37 -0.04 0.93 0.63 2g1dA3 LEU 59 HD23 0.01 0.01 0.11 -0.04 0.89 0.97 2g1dA3 THR 60 H -0.01 0.35 0.15 -0.55 8.28 8.22 2g1dA3 THR 60 HA -0.03 0.05 0.31 -0.75 4.39 3.96 2g1dA3 THR 60 HB -0.04 0.32 0.40 -0.04 4.32 4.96 2g1dA3 THR 60 HG23 -0.04 -0.05 -0.41 -0.04 1.22 0.68 2g1dA3 GLY 61 H -0.06 0.00 0.17 -0.55 8.43 8.00 2g1dA3 GLY 61 HA2 -0.07 0.27 0.92 -0.51 4.01 4.62 2g1dA3 GLY 61 HA3 -0.06 0.03 0.29 -0.51 4.01 3.76 2g1dA3 LYS 62 H -0.09 -0.13 0.12 -0.55 8.42 7.76 2g1dA3 LYS 62 HA -0.13 0.13 0.45 -0.75 4.32 4.02 2g1dA3 LYS 62 HB2 -0.07 0.02 0.12 -0.04 1.87 1.90 2g1dA3 LYS 62 HB3 -0.10 -0.15 0.18 -0.04 1.79 1.69 2g1dA3 LYS 62 HG2 -0.10 -0.00 -0.09 -0.04 1.46 1.22 2g1dA3 LYS 62 HG3 -0.06 0.07 -0.10 -0.04 1.46 1.33 2g1dA3 LYS 62 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.58 2g1dA3 LYS 62 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 2g1dA3 LYS 62 HE2 -0.08 -0.06 -0.02 -0.04 2.99 2.79 2g1dA3 LYS 62 HE3 -0.07 0.03 -0.07 -0.04 2.99 2.85 2g1dA3 HIS 63 H -0.13 -0.02 0.01 -0.55 8.41 7.73 2g1dA3 HIS 63 HA -0.10 0.08 0.19 -0.75 4.63 4.05 2g1dA3 HIS 63 HB2 -0.09 -0.06 -0.40 -0.04 3.26 2.68 2g1dA3 HIS 63 HB3 -0.12 0.01 0.23 -0.04 3.20 3.28 2g1dA3 HIS 63 HD2 0.06 -0.05 -0.03 -0.04 6.97 6.90 2g1dA3 HIS 63 HE1 0.03 -0.06 0.04 -0.04 7.75 7.71 2g1dA3 GLU 64 H -0.19 0.13 0.12 -0.55 8.60 8.11 2g1dA3 GLU 64 HA -1.41 0.20 1.08 -0.75 4.29 3.40 2g1dA3 GLU 64 HB2 -0.19 -0.02 -0.02 -0.04 2.09 1.82 2g1dA3 GLU 64 HB3 -0.26 0.14 -0.07 -0.04 1.99 1.76 2g1dA3 GLU 64 HG2 -0.36 -0.07 -0.00 -0.04 2.34 1.86 2g1dA3 GLU 64 HG3 -0.32 -0.25 -0.50 -0.04 2.34 1.23 2g1dA3 ILE 65 H 0.12 0.60 0.30 -0.55 8.25 8.72 2g1dA3 ILE 65 HA 0.07 0.13 0.99 -0.75 4.18 4.62 2g1dA3 ILE 65 HB 0.39 -0.02 -0.05 -0.04 1.89 2.17 2g1dA3 ILE 65 HG12 0.01 0.18 -0.20 -0.04 1.49 1.45 2g1dA3 ILE 65 HG13 0.09 -0.02 -0.04 -0.04 1.21 1.19 2g1dA3 ILE 65 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.79 2g1dA3 ILE 65 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 2g1dA3 GLU 66 H -0.00 0.15 0.16 -0.55 8.60 8.36 2g1dA3 GLU 66 HA -0.12 0.29 1.12 -0.75 4.29 4.82 2g1dA3 GLU 66 HB2 -0.02 -0.08 0.03 -0.04 2.09 1.98 2g1dA3 GLU 66 HB3 0.01 0.21 0.28 -0.04 1.99 2.45 2g1dA3 GLU 66 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 2g1dA3 GLU 66 HG3 0.04 -0.01 0.19 -0.04 2.34 2.51 2g1dA3 GLY 67 H 0.09 0.38 0.36 -0.55 8.43 8.71 2g1dA3 GLY 67 HA2 0.15 -0.11 0.45 -0.51 4.01 3.99 2g1dA3 GLY 67 HA3 0.16 0.15 0.62 -0.51 4.01 4.43 2g1dA3 TYR 68 H -0.18 0.33 0.23 -0.55 8.29 8.12 2g1dA3 TYR 68 HA 0.10 0.10 1.23 -0.75 4.56 5.23 2g1dA3 TYR 68 HB2 0.02 0.09 0.05 -0.04 3.06 3.17 2g1dA3 TYR 68 HB3 0.05 -0.05 -0.02 -0.04 2.98 2.91 2g1dA3 TYR 68 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 2g1dA3 TYR 68 HE2 0.01 -0.06 -0.01 -0.04 6.85 6.75 2g1dA3 THR 69 H 0.02 0.72 0.46 -0.55 8.28 8.93 2g1dA3 THR 69 HA -0.34 0.11 1.08 -0.75 4.39 4.48 2g1dA3 THR 69 HB -0.21 0.03 -0.07 -0.04 4.32 4.03 2g1dA3 THR 69 HG23 -0.18 0.00 -0.22 -0.04 1.22 0.78 2g1dA3 LYS 70 H -0.09 0.41 0.50 -0.55 8.42 8.69 2g1dA3 LYS 70 HA 0.04 0.21 1.07 -0.75 4.32 4.88 2g1dA3 LYS 70 HB2 0.05 -0.10 0.15 -0.04 1.87 1.94 2g1dA3 LYS 70 HB3 0.04 -0.02 0.13 -0.04 1.79 1.89 2g1dA3 LYS 70 HG2 0.05 0.07 0.19 -0.04 1.46 1.73 2g1dA3 LYS 70 HG3 0.08 -0.02 0.06 -0.04 1.46 1.54 2g1dA3 LYS 70 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 2g1dA3 LYS 70 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2g1dA3 LYS 70 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 2g1dA3 LYS 70 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 2g1dA3 ILE 71 H 0.05 0.40 0.34 -0.55 8.25 8.49 2g1dA3 ILE 71 HA 0.13 0.17 1.08 -0.75 4.18 4.81 2g1dA3 ILE 71 HB 0.02 -0.07 -0.05 -0.04 1.89 1.74 2g1dA3 ILE 71 HG12 -0.03 -0.02 -0.13 -0.04 1.49 1.27 2g1dA3 ILE 71 HG13 0.01 -0.02 0.10 -0.04 1.21 1.26 2g1dA3 ILE 71 HG23 -0.03 -0.08 -0.26 -0.04 0.93 0.52 2g1dA3 ILE 71 HD13 -0.01 -0.01 -0.29 -0.04 0.88 0.53 2g1dA3 TYR 72 H 0.12 0.35 0.10 -0.55 8.29 8.31 2g1dA3 TYR 72 HA -0.01 0.22 1.05 -0.75 4.56 5.07 2g1dA3 TYR 72 HB2 -0.00 -0.10 0.02 -0.04 3.06 2.94 2g1dA3 TYR 72 HB3 -0.00 0.06 -0.03 -0.04 2.98 2.96 2g1dA3 TYR 72 HD2 -0.00 -0.08 -0.12 -0.04 7.15 6.90 2g1dA3 TYR 72 HE2 -0.00 0.03 -0.34 -0.04 6.85 6.50 2g1dA3 ALA 73 H 0.04 0.54 0.25 -0.55 8.40 8.69 2g1dA3 ALA 73 HA -0.08 0.03 0.71 -0.75 4.34 4.25 2g1dA3 ALA 73 HB3 -0.02 0.08 0.10 -0.04 1.41 1.53 2g1dA3 ASP 74 H 0.06 0.17 -0.04 -0.55 8.40 8.05 2g1dA3 ASP 74 HA -0.00 0.11 0.45 -0.75 4.63 4.43 2g1dA3 ASP 74 HB2 0.03 0.02 0.06 -0.04 2.71 2.79 2g1dA3 ASP 74 HB3 0.02 0.09 0.10 -0.04 2.70 2.87 2g1dA3 LYS 75 H 0.05 0.13 -0.59 -0.55 8.42 7.46 2g1dA3 LYS 75 HA 0.11 0.10 0.37 -0.75 4.32 4.14 2g1dA3 LYS 75 HB2 0.10 0.08 -0.05 -0.04 1.87 1.96 2g1dA3 LYS 75 HB3 -0.07 -0.04 -0.07 -0.04 1.79 1.57 2g1dA3 LYS 75 HG2 0.13 -0.05 0.01 -0.04 1.46 1.50 2g1dA3 LYS 75 HG3 0.39 0.02 -0.01 -0.04 1.46 1.83 2g1dA3 LYS 75 HD2 0.24 0.14 0.05 -0.04 1.69 2.09 2g1dA3 LYS 75 HD3 -0.01 -0.12 -0.02 -0.04 1.68 1.49 2g1dA3 LYS 75 HE2 0.06 -0.05 -0.05 -0.04 2.99 2.91 2g1dA3 LYS 75 HE3 0.11 0.02 -0.01 -0.04 2.99 3.07 2g1dA3 PRO 76 HA 0.04 0.07 0.40 -0.51 4.44 4.44 2g1dA3 PRO 76 HB2 0.05 0.09 -0.03 -0.04 2.28 2.36 2g1dA3 PRO 76 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 2g1dA3 PRO 76 HG2 -0.01 0.22 0.13 -0.04 2.03 2.32 2g1dA3 PRO 76 HG3 -0.04 -0.04 0.09 -0.04 2.03 2.00 2g1dA3 PRO 76 HD2 -0.04 0.06 -0.36 -0.04 3.68 3.29 2g1dA3 PRO 76 HD3 -0.10 0.05 0.02 -0.04 3.65 3.58 2g1dA3 SER 77 H 0.02 0.32 -0.23 -0.55 8.46 8.03 2g1dA3 SER 77 HA 0.14 0.02 0.33 -0.75 4.49 4.22 2g1dA3 SER 77 HB2 -0.21 0.01 0.01 -0.04 3.95 3.72 2g1dA3 SER 77 HB3 -0.14 0.03 0.07 -0.04 3.93 3.84 2g1dA3 ALA 78 H 0.06 0.24 -0.67 -0.55 8.40 7.49 2g1dA3 ALA 78 HA 0.08 0.12 0.17 -0.75 4.34 3.96 2g1dA3 ALA 78 HB3 0.06 0.05 0.10 -0.04 1.41 1.57 2g1dA3 MET 79 H 0.08 0.47 -0.00 -0.55 8.47 8.47 2g1dA3 MET 79 HA 0.05 0.06 0.51 -0.75 4.52 4.38 2g1dA3 MET 79 HB2 0.05 0.07 0.14 -0.04 2.15 2.37 2g1dA3 MET 79 HB3 0.04 -0.02 0.05 -0.04 2.03 2.07 2g1dA3 MET 79 HG2 0.02 -0.00 -0.01 -0.04 2.63 2.60 2g1dA3 MET 79 HG3 0.03 0.00 0.07 -0.04 2.56 2.62 2g1dA3 MET 79 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 2g1dA3 LEU 80 H 0.12 0.84 0.07 -0.55 8.37 8.86 2g1dA3 LEU 80 HA -0.02 0.07 0.56 -0.75 4.35 4.20 2g1dA3 LEU 80 HB2 0.08 -0.04 0.09 -0.04 1.64 1.73 2g1dA3 LEU 80 HB3 0.17 0.00 -0.02 -0.04 1.64 1.76 2g1dA3 LEU 80 HG -0.06 -0.04 -0.03 -0.04 1.64 1.46 2g1dA3 LEU 80 HD13 -0.42 0.01 -0.08 -0.04 0.93 0.40 2g1dA3 LEU 80 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 2g1dA3 TYR 81 H 0.37 0.34 -0.16 -0.55 8.29 8.30 2g1dA3 TYR 81 HA 0.05 0.10 0.81 -0.75 4.56 4.76 2g1dA3 TYR 81 HB2 0.06 0.32 0.15 -0.04 3.06 3.55 2g1dA3 TYR 81 HB3 0.11 -0.11 0.17 -0.04 2.98 3.11 2g1dA3 TYR 81 HD2 0.06 -0.00 0.04 -0.04 7.15 7.20 2g1dA3 TYR 81 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.75 2g1dA3 GLU 82 H 0.12 0.03 -0.64 -0.55 8.60 7.56 2g1dA3 GLU 82 HA 0.07 0.17 0.47 -0.75 4.29 4.25 2g1dA3 GLU 82 HB2 0.06 0.11 -0.48 -0.04 2.09 1.75 2g1dA3 GLU 82 HB3 0.07 -0.23 0.06 -0.04 1.99 1.84 2g1dA3 GLU 82 HG2 0.02 0.09 -0.02 -0.04 2.34 2.40 2g1dA3 GLU 82 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 2g1dA3 PRO 83 HA 0.06 0.11 0.42 -0.51 4.44 4.52 2g1dA3 PRO 83 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 2g1dA3 PRO 83 HB3 0.04 -0.00 0.12 -0.04 2.02 2.14 2g1dA3 PRO 83 HG2 0.04 -0.00 0.06 -0.04 2.03 2.08 2g1dA3 PRO 83 HG3 0.05 -0.01 0.05 -0.04 2.03 2.08 2g1dA3 PRO 83 HD2 0.05 0.03 0.20 -0.04 3.68 3.91 2g1dA3 PRO 83 HD3 0.05 0.36 0.26 -0.04 3.65 4.29 2g1dA3 ASP 84 H 0.08 0.08 -0.55 -0.55 8.40 7.46 2g1dA3 ASP 84 HA 0.07 0.10 0.56 -0.75 4.63 4.61 2g1dA3 ASP 84 HB2 0.05 -0.05 0.05 -0.04 2.71 2.72 2g1dA3 ASP 84 HB3 0.06 0.04 0.03 -0.04 2.70 2.78 2g1dA3 TYR 85 H 0.16 0.37 -0.54 -0.55 8.29 7.73 2g1dA3 TYR 85 HA 0.02 0.05 0.70 -0.75 4.56 4.58 2g1dA3 TYR 85 HB2 0.05 -0.01 -0.20 -0.04 3.06 2.86 2g1dA3 TYR 85 HB3 0.08 0.12 0.04 -0.04 2.98 3.17 2g1dA3 TYR 85 HD2 0.06 0.10 0.09 -0.04 7.15 7.35 2g1dA3 TYR 85 HE2 0.03 -0.02 0.01 -0.04 6.85 6.83 2g1dA3 GLU 86 H -0.42 0.18 -0.01 -0.55 8.60 7.80 2g1dA3 GLU 86 HA -0.11 0.17 0.85 -0.75 4.29 4.45 2g1dA3 GLU 86 HB2 -0.09 -0.01 0.09 -0.04 2.09 2.03 2g1dA3 GLU 86 HB3 -0.06 0.10 -0.11 -0.04 1.99 1.89 2g1dA3 GLU 86 HG2 -0.15 -0.03 0.07 -0.04 2.34 2.19 2g1dA3 GLU 86 HG3 -0.11 0.00 0.10 -0.04 2.34 2.29 2g1dA3 LEU 87 H -0.20 0.25 -0.01 -0.55 8.37 7.87 2g1dA3 LEU 87 HA -0.25 0.12 0.44 -0.75 4.35 3.90 2g1dA3 LEU 87 HB2 -0.05 0.04 0.12 -0.04 1.64 1.71 2g1dA3 LEU 87 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.52 2g1dA3 LEU 87 HG -0.05 0.01 0.02 -0.04 1.64 1.58 2g1dA3 LEU 87 HD13 0.20 0.01 0.02 -0.04 0.93 1.12 2g1dA3 LEU 87 HD23 -0.00 0.01 0.06 -0.04 0.89 0.92 2g1dA3 ILE 88 H -0.13 0.04 -0.30 -0.55 8.25 7.31 2g1dA3 ILE 88 HA -0.09 0.03 0.19 -0.75 4.18 3.57 2g1dA3 ILE 88 HB -0.08 0.01 -0.12 -0.04 1.89 1.66 2g1dA3 ILE 88 HG12 -0.04 -0.02 0.15 -0.04 1.49 1.53 2g1dA3 ILE 88 HG13 -0.05 0.02 0.06 -0.04 1.21 1.20 2g1dA3 ILE 88 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.64 2g1dA3 ILE 88 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.79 2g1dA3 ARG 89 H -0.09 -0.08 -0.68 -0.55 8.46 7.06 2g1dA3 ARG 89 HA -0.03 0.13 0.62 -0.75 4.34 4.29 2g1dA3 ARG 89 HB2 -0.03 -0.08 0.09 -0.04 1.90 1.85 2g1dA3 ARG 89 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.74 2g1dA3 ARG 89 HG2 -0.03 0.24 -0.04 -0.04 1.67 1.80 2g1dA3 ARG 89 HG3 -0.00 -0.09 0.00 -0.04 1.67 1.54 2g1dA3 ARG 89 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 2g1dA3 ARG 89 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 2g1dA3 ASN 90 H -0.03 0.32 0.27 -0.55 8.53 8.55 2g1dA3 ASN 90 HA -0.02 0.15 0.68 -0.75 4.76 4.82 2g1dA3 ASN 90 HB2 -0.04 0.05 -0.24 -0.04 2.88 2.61 2g1dA3 ASN 90 HB3 -0.02 -0.02 -0.08 -0.04 2.79 2.62 2g1dA3 ASN 90 HD21 -0.07 0.00 -0.51 -0.04 7.03 6.42 2g1dA3 ASN 90 HD22 -0.06 -0.06 -0.08 -0.04 7.74 7.50 2g1dA3 GLY 91 H -0.01 0.24 0.11 -0.55 8.43 8.22 2g1dA3 GLY 91 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.78 2g1dA3 GLY 91 HA3 -0.01 0.16 0.59 -0.51 4.01 4.25 2g1dA3 LEU 92 H -0.00 0.12 0.11 -0.55 8.37 8.04 2g1dA3 LEU 92 HA -0.00 -0.03 0.39 -0.75 4.35 3.95 2g1dA3 LEU 92 HB2 -0.00 -0.03 -0.27 -0.04 1.64 1.30 2g1dA3 LEU 92 HB3 -0.00 0.14 0.31 -0.04 1.64 2.05 2g1dA3 LEU 92 HG 0.00 0.03 0.01 -0.04 1.64 1.64 2g1dA3 LEU 92 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2g1dA3 LEU 92 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.87 2g1dA3 LYS 93 H -0.00 0.10 -0.03 -0.55 8.42 7.93 2g1dA3 LYS 93 HA -0.00 0.19 0.59 -0.75 4.32 4.34 2g1dA3 LYS 93 HB2 -0.01 0.06 -0.37 -0.04 1.87 1.51 2g1dA3 LYS 93 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.88 2g1dA3 LYS 93 HG2 -0.01 0.03 0.03 -0.04 1.46 1.48 2g1dA3 LYS 93 HG3 -0.00 -0.17 0.07 -0.04 1.46 1.32 2g1dA3 LYS 93 HD2 -0.00 0.20 0.13 -0.04 1.69 1.98 2g1dA3 LYS 93 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.63 2g1dA3 LYS 93 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 2g1dA3 LYS 93 HE3 -0.00 -0.14 0.01 -0.04 2.99 2.82 2g1dA3 GLN 94 H -0.00 0.19 -0.06 -0.55 8.47 8.05 2g1dA3 GLN 94 HA -0.00 0.12 0.54 -0.75 4.36 4.26 2g1dA3 GLN 94 HB2 -0.00 0.04 0.21 -0.04 2.15 2.36 2g1dA3 GLN 94 HB3 -0.00 0.08 0.16 -0.04 2.02 2.22 2g1dA3 GLN 94 HG2 -0.00 0.03 0.04 -0.04 2.40 2.42 2g1dA3 GLN 94 HG3 -0.00 -0.14 0.07 -0.04 2.39 2.28 2g1dA3 GLN 94 HE21 -0.00 -0.03 0.03 -0.04 6.97 6.92 2g1dA3 GLN 94 HE22 -0.00 0.03 0.02 -0.04 7.69 7.70 2g1dA3 LYS 95 H -0.00 0.57 0.14 -0.55 8.42 8.58 2g1dA3 LYS 95 HA -0.00 0.03 0.36 -0.75 4.32 3.96 2g1dA3 LYS 95 HB2 -0.00 -0.05 -0.39 -0.04 1.87 1.39 2g1dA3 LYS 95 HB3 -0.00 0.08 0.24 -0.04 1.79 2.07 2g1dA3 LYS 95 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 2g1dA3 LYS 95 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 2g1dA3 LYS 95 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2g1dA3 LYS 95 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 2g1dA3 LYS 95 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 2g1dA3 LYS 95 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 2g1dA3 GLU 96 H -0.00 0.12 -0.05 -0.55 8.60 8.12 2g1dA3 GLU 96 HA -0.00 0.02 0.22 -0.75 4.29 3.77 2g1dA3 GLU 96 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 2g1dA3 GLU 96 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.89 2g1dA3 GLU 96 HG2 -0.00 -0.03 -0.63 -0.04 2.34 1.64 2g1dA3 GLU 96 HG3 -0.01 0.05 -0.19 -0.04 2.34 2.16 2g1dA3 ALA 97 H -0.00 -0.15 -1.16 -0.55 8.40 6.54 2g1dA3 ALA 97 HA -0.00 -0.05 0.20 -0.75 4.34 3.73 2g1dA3 ALA 97 HB3 -0.00 0.00 -0.13 -0.04 1.41 1.24 2g1dA3 LYS 98 H -0.00 0.30 0.32 -0.55 8.42 8.48 2g1dA3 LYS 98 HA -0.00 0.20 0.50 -0.75 4.32 4.26 2g1dA3 LYS 98 HB2 -0.00 -0.06 -0.03 -0.04 1.87 1.74 2g1dA3 LYS 98 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.79 2g1dA3 LYS 98 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 2g1dA3 LYS 98 HG3 -0.00 0.36 0.03 -0.04 1.46 1.81 2g1dA3 LYS 98 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 2g1dA3 LYS 98 HD3 -0.00 -0.08 -0.27 -0.04 1.68 1.28 2g1dA3 LYS 98 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 2g1dA3 LYS 98 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93