============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 4 0.840 90.685 10.508 -14.682 -99.200 -91.000 PHE 8 1.000 83.700 2.681 -10.864 -99.200 -91.000 PHE 9 1.000 85.294 -3.257 -6.707 -99.200 -91.000 TRP 47 1.040 88.345 5.439 6.528 -99.200 -91.000 TRP6 47 1.020 86.247 4.482 5.881 -99.200 -91.000 TRP 55 1.040 90.691 -8.693 4.082 -99.200 -91.000 TRP6 55 1.020 92.889 -7.758 3.918 -99.200 -91.000 PHE 62 1.000 86.171 -6.236 2.098 -99.200 -91.000 PHE 66 1.000 89.094 1.732 8.105 -99.200 -91.000 TYR 69 0.840 84.724 0.243 21.175 -99.200 -91.000 TYR 73 0.840 85.331 -4.555 14.389 -99.200 -91.000 TYR 74 0.840 81.987 1.321 5.762 -99.200 -91.000 TYR 91 0.840 95.384 -1.201 -5.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g35A13 LEU 1 HA 0.05 0.01 0.10 -0.75 4.35 3.76 2g35A13 LEU 1 HB2 0.08 0.03 0.06 -0.04 1.64 1.76 2g35A13 LEU 1 HB3 0.22 -0.07 0.12 -0.04 1.64 1.87 2g35A13 LEU 1 HG 0.18 0.01 0.02 -0.04 1.64 1.81 2g35A13 LEU 1 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 2g35A13 LEU 1 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 2g35A13 LYS 2 H 0.01 0.24 0.06 -0.55 8.42 8.17 2g35A13 LYS 2 HA 0.01 0.09 0.40 -0.75 4.32 4.07 2g35A13 LYS 2 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.92 2g35A13 LYS 2 HB3 -0.01 -0.02 0.19 -0.04 1.79 1.90 2g35A13 LYS 2 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 2g35A13 LYS 2 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 2g35A13 LYS 2 HD2 0.00 0.02 -0.17 -0.04 1.69 1.50 2g35A13 LYS 2 HD3 -0.00 0.04 0.08 -0.04 1.68 1.76 2g35A13 LYS 2 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 2g35A13 LYS 2 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2g35A13 THR 3 H 0.05 0.03 -1.39 -0.55 8.28 6.42 2g35A13 THR 3 HA 0.04 0.14 0.44 -0.75 4.39 4.25 2g35A13 THR 3 HB 0.01 0.06 -0.22 -0.04 4.32 4.13 2g35A13 THR 3 HG23 -0.02 -0.01 -0.16 -0.04 1.22 1.00 2g35A13 TYR 4 H 0.15 0.26 -0.06 -0.55 8.29 8.09 2g35A13 TYR 4 HA 0.03 0.06 0.66 -0.75 4.56 4.54 2g35A13 TYR 4 HB2 0.00 0.10 0.11 -0.04 3.06 3.23 2g35A13 TYR 4 HB3 0.01 0.01 0.09 -0.04 2.98 3.04 2g35A13 TYR 4 HD2 0.01 0.03 -0.19 -0.04 7.15 6.95 2g35A13 TYR 4 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 2g35A13 GLY 5 H -0.30 0.14 0.16 -0.55 8.43 7.89 2g35A13 GLY 5 HA2 0.00 0.00 0.30 -0.51 4.01 3.80 2g35A13 GLY 5 HA3 0.14 0.10 0.50 -0.51 4.01 4.23 2g35A13 VAL 6 H 0.03 0.16 -0.07 -0.55 8.24 7.81 2g35A13 VAL 6 HA 0.02 0.19 0.75 -0.75 4.13 4.33 2g35A13 VAL 6 HB 0.10 0.08 -0.14 -0.04 2.12 2.12 2g35A13 VAL 6 HG13 0.08 -0.01 -0.32 -0.04 0.97 0.68 2g35A13 VAL 6 HG23 0.04 0.02 -0.53 -0.04 0.95 0.43 2g35A13 SER 7 H 0.03 0.33 0.11 -0.55 8.46 8.40 2g35A13 SER 7 HA -0.35 0.08 0.63 -0.75 4.49 4.09 2g35A13 SER 7 HB2 0.22 -0.01 0.23 -0.04 3.95 4.34 2g35A13 SER 7 HB3 0.02 0.02 0.06 -0.04 3.93 3.99 2g35A13 PHE 8 H -1.18 0.18 0.20 -0.55 8.34 6.99 2g35A13 PHE 8 HA 0.13 0.23 0.27 -0.75 4.62 4.49 2g35A13 PHE 8 HB2 -0.01 -0.06 -0.12 -0.04 3.15 2.91 2g35A13 PHE 8 HB3 -0.00 0.03 -0.14 -0.04 3.06 2.91 2g35A13 PHE 8 HD2 -0.09 0.05 -0.08 -0.04 7.28 7.12 2g35A13 PHE 8 HE2 -0.11 -0.01 0.04 -0.04 7.38 7.26 2g35A13 PHE 8 HZ -0.10 -0.01 0.03 -0.04 7.32 7.20 2g35A13 PHE 9 H 0.33 -0.02 0.20 -0.55 8.34 8.30 2g35A13 PHE 9 HA 0.05 0.13 0.79 -0.75 4.62 4.83 2g35A13 PHE 9 HB2 0.01 0.05 0.07 -0.04 3.15 3.23 2g35A13 PHE 9 HB3 -0.00 -0.03 -0.09 -0.04 3.06 2.89 2g35A13 PHE 9 HD2 -0.06 0.07 -0.29 -0.04 7.28 6.96 2g35A13 PHE 9 HE2 -0.11 -0.04 -0.11 -0.04 7.38 7.08 2g35A13 PHE 9 HZ -0.12 -0.02 -0.11 -0.04 7.32 7.03 2g35A13 LEU 10 H 0.11 0.14 0.13 -0.55 8.37 8.20 2g35A13 LEU 10 HA 0.11 0.21 0.70 -0.75 4.35 4.62 2g35A13 LEU 10 HB2 0.07 0.00 0.11 -0.04 1.64 1.79 2g35A13 LEU 10 HB3 0.07 -0.05 0.22 -0.04 1.64 1.84 2g35A13 LEU 10 HG 0.06 0.05 -0.22 -0.04 1.64 1.50 2g35A13 LEU 10 HD13 0.04 0.01 -0.02 -0.04 0.93 0.91 2g35A13 LEU 10 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2g35A13 VAL 11 H 0.12 0.87 0.57 -0.55 8.24 9.25 2g35A13 VAL 11 HA 0.09 0.23 1.01 -0.75 4.13 4.71 2g35A13 VAL 11 HB 0.11 0.06 0.01 -0.04 2.12 2.26 2g35A13 VAL 11 HG13 0.15 0.01 -0.26 -0.04 0.97 0.83 2g35A13 VAL 11 HG23 0.16 0.04 -0.16 -0.04 0.95 0.95 2g35A13 LYS 12 H 0.06 0.37 0.30 -0.55 8.42 8.60 2g35A13 LYS 12 HA 0.05 0.20 0.86 -0.75 4.32 4.68 2g35A13 LYS 12 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 2g35A13 LYS 12 HB3 0.03 0.04 -0.07 -0.04 1.79 1.75 2g35A13 LYS 12 HG2 0.03 -0.03 -0.31 -0.04 1.46 1.11 2g35A13 LYS 12 HG3 0.04 -0.03 -0.21 -0.04 1.46 1.22 2g35A13 LYS 12 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 2g35A13 LYS 12 HD3 0.02 0.02 -0.08 -0.04 1.68 1.61 2g35A13 LYS 12 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 2g35A13 LYS 12 HE3 0.02 0.01 -0.08 -0.04 2.99 2.91 2g35A13 GLU 13 H 0.04 0.83 0.35 -0.55 8.60 9.28 2g35A13 GLU 13 HA 0.01 0.17 0.92 -0.75 4.29 4.63 2g35A13 GLU 13 HB2 0.06 0.12 0.10 -0.04 2.09 2.33 2g35A13 GLU 13 HB3 0.06 -0.01 -0.04 -0.04 1.99 1.95 2g35A13 GLU 13 HG2 0.09 -0.01 -0.32 -0.04 2.34 2.07 2g35A13 GLU 13 HG3 0.15 -0.02 -0.11 -0.04 2.34 2.32 2g35A13 LYS 14 H 0.01 0.22 0.11 -0.55 8.42 8.20 2g35A13 LYS 14 HA 0.02 0.18 0.91 -0.75 4.32 4.67 2g35A13 LYS 14 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.94 2g35A13 LYS 14 HB3 0.01 0.12 -0.02 -0.04 1.79 1.86 2g35A13 LYS 14 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 2g35A13 LYS 14 HG3 0.01 0.19 -0.02 -0.04 1.46 1.60 2g35A13 LYS 14 HD2 0.01 0.12 -0.57 -0.04 1.69 1.21 2g35A13 LYS 14 HD3 0.00 -0.11 -0.30 -0.04 1.68 1.23 2g35A13 LYS 14 HE2 0.01 0.08 -0.11 -0.04 2.99 2.94 2g35A13 LYS 14 HE3 0.01 -0.07 -0.15 -0.04 2.99 2.74 2g35A13 MET 15 H 0.02 0.14 -0.01 -0.55 8.47 8.07 2g35A13 MET 15 HA 0.03 0.10 0.44 -0.75 4.52 4.34 2g35A13 MET 15 HB2 0.02 0.02 0.06 -0.04 2.15 2.21 2g35A13 MET 15 HB3 0.02 -0.04 -0.02 -0.04 2.03 1.94 2g35A13 MET 15 HG2 0.04 0.02 -0.02 -0.04 2.63 2.62 2g35A13 MET 15 HG3 0.03 0.01 0.01 -0.04 2.56 2.57 2g35A13 MET 15 HE3 0.04 0.02 0.01 -0.04 2.10 2.13 2g35A13 LYS 16 H 0.02 0.10 0.13 -0.55 8.42 8.12 2g35A13 LYS 16 HA 0.02 0.06 0.39 -0.75 4.32 4.03 2g35A13 LYS 16 HB2 0.01 -0.16 0.07 -0.04 1.87 1.76 2g35A13 LYS 16 HB3 0.01 0.06 0.07 -0.04 1.79 1.89 2g35A13 LYS 16 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 2g35A13 LYS 16 HG3 0.02 0.01 0.14 -0.04 1.46 1.58 2g35A13 LYS 16 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2g35A13 LYS 16 HD3 0.02 -0.11 -0.27 -0.04 1.68 1.27 2g35A13 LYS 16 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2g35A13 LYS 16 HE3 0.01 0.04 -0.01 -0.04 2.99 3.00 2g35A13 GLY 17 H 0.01 -0.21 0.09 -0.55 8.43 7.78 2g35A13 GLY 17 HA2 0.01 0.16 0.43 -0.51 4.01 4.10 2g35A13 GLY 17 HA3 0.01 -0.04 0.33 -0.51 4.01 3.79 2g35A13 LYS 18 H 0.01 -0.00 0.09 -0.55 8.42 7.96 2g35A13 LYS 18 HA 0.01 0.01 0.45 -0.75 4.32 4.03 2g35A13 LYS 18 HB2 0.01 -0.10 -0.02 -0.04 1.87 1.71 2g35A13 LYS 18 HB3 0.01 0.03 0.10 -0.04 1.79 1.89 2g35A13 LYS 18 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 2g35A13 LYS 18 HG3 0.01 -0.11 0.04 -0.04 1.46 1.37 2g35A13 LYS 18 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 2g35A13 LYS 18 HD3 0.01 0.13 0.05 -0.04 1.68 1.84 2g35A13 LYS 18 HE2 0.01 -0.08 -0.46 -0.04 2.99 2.42 2g35A13 LYS 18 HE3 0.02 -0.00 -0.17 -0.04 2.99 2.79 2g35A13 ASN 19 H 0.01 0.08 0.23 -0.55 8.53 8.31 2g35A13 ASN 19 HA 0.01 0.11 0.38 -0.75 4.76 4.51 2g35A13 ASN 19 HB2 0.01 0.00 0.11 -0.04 2.88 2.96 2g35A13 ASN 19 HB3 0.01 0.02 0.17 -0.04 2.79 2.94 2g35A13 ASN 19 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2g35A13 ASN 19 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 2g35A13 LYS 20 H 0.01 -0.26 -1.08 -0.55 8.42 6.53 2g35A13 LYS 20 HA 0.01 0.11 0.53 -0.75 4.32 4.22 2g35A13 LYS 20 HB2 0.01 -0.11 0.02 -0.04 1.87 1.75 2g35A13 LYS 20 HB3 0.01 0.08 0.05 -0.04 1.79 1.89 2g35A13 LYS 20 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 2g35A13 LYS 20 HG3 0.01 0.02 0.10 -0.04 1.46 1.55 2g35A13 LYS 20 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 2g35A13 LYS 20 HD3 0.01 -0.06 -0.18 -0.04 1.68 1.41 2g35A13 LYS 20 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 2g35A13 LYS 20 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2g35A13 LEU 21 H 0.01 0.14 0.20 -0.55 8.37 8.17 2g35A13 LEU 21 HA 0.02 0.26 0.88 -0.75 4.35 4.75 2g35A13 LEU 21 HB2 0.02 -0.07 -0.04 -0.04 1.64 1.51 2g35A13 LEU 21 HB3 0.02 -0.01 0.02 -0.04 1.64 1.62 2g35A13 LEU 21 HG 0.01 0.26 -0.63 -0.04 1.64 1.25 2g35A13 LEU 21 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2g35A13 LEU 21 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 2g35A13 VAL 22 H 0.03 0.93 0.38 -0.55 8.24 9.03 2g35A13 VAL 22 HA 0.03 0.20 0.98 -0.75 4.13 4.58 2g35A13 VAL 22 HB 0.04 -0.06 0.10 -0.04 2.12 2.16 2g35A13 VAL 22 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 2g35A13 VAL 22 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 2g35A13 PRO 23 HA 0.04 0.10 0.46 -0.51 4.44 4.54 2g35A13 PRO 23 HB2 0.02 -0.06 -0.01 -0.04 2.28 2.19 2g35A13 PRO 23 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2g35A13 PRO 23 HG2 0.02 0.03 0.08 -0.04 2.03 2.11 2g35A13 PRO 23 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 2g35A13 PRO 23 HD2 0.02 0.06 0.27 -0.04 3.68 3.99 2g35A13 PRO 23 HD3 0.02 0.28 0.15 -0.04 3.65 4.06 2g35A13 ARG 24 H 0.07 0.49 0.44 -0.55 8.46 8.91 2g35A13 ARG 24 HA 0.06 -0.16 0.76 -0.75 4.34 4.24 2g35A13 ARG 24 HB2 0.09 0.07 -0.26 -0.04 1.90 1.76 2g35A13 ARG 24 HB3 0.13 0.00 -0.09 -0.04 1.80 1.81 2g35A13 ARG 24 HG2 0.17 -0.04 -0.14 -0.04 1.67 1.61 2g35A13 ARG 24 HG3 0.10 0.20 -0.00 -0.04 1.67 1.93 2g35A13 ARG 24 HD2 0.06 -0.06 -0.21 -0.04 3.22 2.97 2g35A13 ARG 24 HD3 0.06 -0.04 0.15 -0.04 3.22 3.35 2g35A13 LEU 25 H 0.07 0.77 0.31 -0.55 8.37 8.98 2g35A13 LEU 25 HA 0.15 0.27 0.90 -0.75 4.35 4.90 2g35A13 LEU 25 HB2 0.04 0.12 -0.06 -0.04 1.64 1.71 2g35A13 LEU 25 HB3 0.12 -0.08 -0.09 -0.04 1.64 1.56 2g35A13 LEU 25 HG 0.03 -0.16 -0.31 -0.04 1.64 1.15 2g35A13 LEU 25 HD13 -0.11 0.06 -0.07 -0.04 0.93 0.77 2g35A13 LEU 25 HD23 0.07 -0.00 -0.20 -0.04 0.89 0.73 2g35A13 LEU 26 H 0.23 0.37 0.34 -0.55 8.37 8.78 2g35A13 LEU 26 HA 0.16 0.15 1.01 -0.75 4.35 4.91 2g35A13 LEU 26 HB2 0.21 -0.00 -0.03 -0.04 1.64 1.78 2g35A13 LEU 26 HB3 0.19 -0.06 0.18 -0.04 1.64 1.91 2g35A13 LEU 26 HG 0.14 0.11 -0.30 -0.04 1.64 1.54 2g35A13 LEU 26 HD13 0.27 0.05 -0.11 -0.04 0.93 1.10 2g35A13 LEU 26 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.84 2g35A13 GLY 27 H 0.11 0.49 0.25 -0.55 8.43 8.74 2g35A13 GLY 27 HA2 0.17 0.24 0.30 -0.51 4.01 4.20 2g35A13 GLY 27 HA3 0.10 -0.03 0.16 -0.51 4.01 3.73 2g35A13 ILE 28 H 0.10 0.24 0.15 -0.55 8.25 8.18 2g35A13 ILE 28 HA 0.04 0.10 1.01 -0.75 4.18 4.58 2g35A13 ILE 28 HB 0.10 -0.03 0.18 -0.04 1.89 2.10 2g35A13 ILE 28 HG12 -0.15 -0.04 -0.07 -0.04 1.49 1.20 2g35A13 ILE 28 HG13 0.01 0.04 -0.17 -0.04 1.21 1.06 2g35A13 ILE 28 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.79 2g35A13 ILE 28 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 2g35A13 THR 29 H -0.05 0.71 0.35 -0.55 8.28 8.74 2g35A13 THR 29 HA -0.22 0.20 0.86 -0.75 4.39 4.47 2g35A13 THR 29 HB -0.11 -0.13 0.13 -0.04 4.32 4.17 2g35A13 THR 29 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 2g35A13 LYS 30 H -0.34 0.21 0.19 -0.55 8.42 7.92 2g35A13 LYS 30 HA -0.88 0.13 0.49 -0.75 4.32 3.31 2g35A13 LYS 30 HB2 -0.02 0.05 0.10 -0.04 1.87 1.95 2g35A13 LYS 30 HB3 -0.24 0.04 0.14 -0.04 1.79 1.68 2g35A13 LYS 30 HG2 -0.15 0.01 0.16 -0.04 1.46 1.43 2g35A13 LYS 30 HG3 -0.10 -0.06 0.01 -0.04 1.46 1.27 2g35A13 LYS 30 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 2g35A13 LYS 30 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 2g35A13 LYS 30 HE2 0.08 0.02 0.03 -0.04 2.99 3.08 2g35A13 LYS 30 HE3 0.02 0.00 0.05 -0.04 2.99 3.02 2g35A13 GLU 31 H -0.12 -0.04 -0.37 -0.55 8.60 7.52 2g35A13 GLU 31 HA 0.01 0.20 0.81 -0.75 4.29 4.56 2g35A13 GLU 31 HB2 -0.02 -0.01 -0.01 -0.04 2.09 2.01 2g35A13 GLU 31 HB3 0.01 -0.02 0.15 -0.04 1.99 2.09 2g35A13 GLU 31 HG2 0.01 0.15 -0.10 -0.04 2.34 2.36 2g35A13 GLU 31 HG3 -0.02 -0.07 -0.27 -0.04 2.34 1.94 2g35A13 CYS 32 H -0.05 0.22 -0.10 -0.55 8.50 8.03 2g35A13 CYS 32 HA 0.10 -0.07 0.56 -0.75 4.58 4.42 2g35A13 CYS 32 HB2 0.03 -0.02 0.06 -0.04 2.97 3.00 2g35A13 CYS 32 HB3 0.05 0.02 0.15 -0.04 2.97 3.14 2g35A13 VAL 33 H 0.19 0.66 0.30 -0.55 8.24 8.84 2g35A13 VAL 33 HA 0.10 0.15 0.98 -0.75 4.13 4.61 2g35A13 VAL 33 HB 0.49 -0.07 -0.02 -0.04 2.12 2.48 2g35A13 VAL 33 HG13 0.27 0.03 -0.08 -0.04 0.97 1.16 2g35A13 VAL 33 HG23 0.17 0.01 -0.21 -0.04 0.95 0.89 2g35A13 MET 34 H 0.07 0.84 0.25 -0.55 8.47 9.09 2g35A13 MET 34 HA -0.21 0.14 0.85 -0.75 4.52 4.55 2g35A13 MET 34 HB2 -0.02 -0.10 -0.08 -0.04 2.15 1.91 2g35A13 MET 34 HB3 -0.11 0.23 0.18 -0.04 2.03 2.29 2g35A13 MET 34 HG2 -0.04 0.01 -0.63 -0.04 2.63 1.92 2g35A13 MET 34 HG3 0.00 -0.06 -0.33 -0.04 2.56 2.14 2g35A13 MET 34 HE3 -0.02 -0.02 -0.16 -0.04 2.10 1.86 2g35A13 ARG 35 H -0.30 0.37 0.19 -0.55 8.46 8.17 2g35A13 ARG 35 HA 0.02 0.17 0.83 -0.75 4.34 4.61 2g35A13 ARG 35 HB2 -0.27 -0.10 0.16 -0.04 1.90 1.65 2g35A13 ARG 35 HB3 -0.04 0.04 -0.05 -0.04 1.80 1.70 2g35A13 ARG 35 HG2 0.05 0.06 -0.11 -0.04 1.67 1.63 2g35A13 ARG 35 HG3 -0.52 -0.02 -0.14 -0.04 1.67 0.95 2g35A13 ARG 35 HD2 0.20 0.02 -0.10 -0.04 3.22 3.30 2g35A13 ARG 35 HD3 -0.15 0.04 -0.10 -0.04 3.22 2.97 2g35A13 VAL 36 H 0.06 0.82 0.45 -0.55 8.24 9.02 2g35A13 VAL 36 HA -0.02 0.23 1.07 -0.75 4.13 4.66 2g35A13 VAL 36 HB 0.06 -0.03 -0.03 -0.04 2.12 2.08 2g35A13 VAL 36 HG13 -0.02 0.05 -0.40 -0.04 0.97 0.56 2g35A13 VAL 36 HG23 0.02 -0.04 -0.38 -0.04 0.95 0.51 2g35A13 ASP 37 H -0.01 0.54 0.19 -0.55 8.40 8.57 2g35A13 ASP 37 HA 0.02 0.09 0.54 -0.75 4.63 4.53 2g35A13 ASP 37 HB2 -0.00 0.16 0.11 -0.04 2.71 2.93 2g35A13 ASP 37 HB3 -0.01 -0.22 0.08 -0.04 2.70 2.51 2g35A13 GLU 38 H 0.02 0.29 0.23 -0.55 8.60 8.60 2g35A13 GLU 38 HA -0.02 0.20 0.58 -0.75 4.29 4.29 2g35A13 GLU 38 HB2 0.03 -0.06 -0.27 -0.04 2.09 1.74 2g35A13 GLU 38 HB3 0.01 0.06 -0.15 -0.04 1.99 1.88 2g35A13 GLU 38 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.28 2g35A13 GLU 38 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.21 2g35A13 LYS 39 H 0.00 -0.04 -0.00 -0.55 8.42 7.82 2g35A13 LYS 39 HA -0.01 0.17 0.49 -0.75 4.32 4.21 2g35A13 LYS 39 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 2g35A13 LYS 39 HB3 -0.00 -0.12 0.13 -0.04 1.79 1.76 2g35A13 LYS 39 HG2 -0.01 0.04 -0.23 -0.04 1.46 1.22 2g35A13 LYS 39 HG3 -0.00 0.03 0.03 -0.04 1.46 1.48 2g35A13 LYS 39 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2g35A13 LYS 39 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2g35A13 LYS 39 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2g35A13 LYS 39 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 2g35A13 THR 40 H -0.01 -0.05 -0.11 -0.55 8.28 7.56 2g35A13 THR 40 HA -0.02 0.26 0.68 -0.75 4.39 4.56 2g35A13 THR 40 HB -0.02 0.06 0.07 -0.04 4.32 4.39 2g35A13 THR 40 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.11 2g35A13 LYS 41 H -0.03 -0.01 -0.61 -0.55 8.42 7.21 2g35A13 LYS 41 HA -0.06 0.19 0.26 -0.75 4.32 3.95 2g35A13 LYS 41 HB2 -0.07 -0.01 -0.48 -0.04 1.87 1.27 2g35A13 LYS 41 HB3 -0.07 0.05 0.03 -0.04 1.79 1.76 2g35A13 LYS 41 HG2 -0.16 -0.04 0.05 -0.04 1.46 1.27 2g35A13 LYS 41 HG3 -0.15 -0.00 -0.02 -0.04 1.46 1.25 2g35A13 LYS 41 HD2 -0.13 -0.01 -0.02 -0.04 1.69 1.49 2g35A13 LYS 41 HD3 -0.24 -0.04 -0.02 -0.04 1.68 1.34 2g35A13 LYS 41 HE2 -0.10 0.04 -0.09 -0.04 2.99 2.80 2g35A13 LYS 41 HE3 -0.08 0.03 -0.10 -0.04 2.99 2.80 2g35A13 GLU 42 H -0.03 -0.21 -0.74 -0.55 8.60 7.08 2g35A13 GLU 42 HA -0.03 0.18 0.69 -0.75 4.29 4.37 2g35A13 GLU 42 HB2 -0.02 0.08 -0.05 -0.04 2.09 2.06 2g35A13 GLU 42 HB3 -0.03 -0.06 -0.11 -0.04 1.99 1.76 2g35A13 GLU 42 HG2 -0.03 0.04 0.09 -0.04 2.34 2.41 2g35A13 GLU 42 HG3 -0.02 0.02 0.08 -0.04 2.34 2.38 2g35A13 VAL 43 H -0.03 0.14 0.11 -0.55 8.24 7.91 2g35A13 VAL 43 HA -0.05 0.11 0.66 -0.75 4.13 4.10 2g35A13 VAL 43 HB -0.05 -0.02 0.13 -0.04 2.12 2.14 2g35A13 VAL 43 HG13 -0.10 -0.00 -0.14 -0.04 0.97 0.69 2g35A13 VAL 43 HG23 -0.03 0.05 -0.09 -0.04 0.95 0.84 2g35A13 ILE 44 H -0.09 1.16 0.58 -0.55 8.25 9.36 2g35A13 ILE 44 HA -0.08 0.16 0.86 -0.75 4.18 4.37 2g35A13 ILE 44 HB -0.08 -0.03 -0.00 -0.04 1.89 1.74 2g35A13 ILE 44 HG12 -0.03 -0.02 -0.09 -0.04 1.49 1.31 2g35A13 ILE 44 HG13 -0.01 -0.06 -0.08 -0.04 1.21 1.02 2g35A13 ILE 44 HG23 -0.05 -0.01 -0.00 -0.04 0.93 0.83 2g35A13 ILE 44 HD13 -0.03 0.02 -0.30 -0.04 0.88 0.53 2g35A13 GLN 45 H -0.22 0.25 0.38 -0.55 8.47 8.34 2g35A13 GLN 45 HA -0.37 0.21 0.72 -0.75 4.36 4.17 2g35A13 GLN 45 HB2 -0.46 0.02 -0.22 -0.04 2.15 1.45 2g35A13 GLN 45 HB3 -1.06 -0.08 -0.04 -0.04 2.02 0.80 2g35A13 GLN 45 HG2 -1.36 0.01 -0.02 -0.04 2.40 0.99 2g35A13 GLN 45 HG3 -1.02 -0.14 0.18 -0.04 2.39 1.37 2g35A13 GLN 45 HE21 -0.21 0.00 0.08 -0.04 6.97 6.80 2g35A13 GLN 45 HE22 -0.10 0.00 0.06 -0.04 7.69 7.61 2g35A13 GLU 46 H -0.71 0.27 0.20 -0.55 8.60 7.82 2g35A13 GLU 46 HA -0.30 0.20 0.90 -0.75 4.29 4.34 2g35A13 GLU 46 HB2 -0.22 -0.03 0.00 -0.04 2.09 1.81 2g35A13 GLU 46 HB3 -0.14 0.02 -0.05 -0.04 1.99 1.77 2g35A13 GLU 46 HG2 -0.11 0.01 0.01 -0.04 2.34 2.20 2g35A13 GLU 46 HG3 -0.17 0.02 -0.37 -0.04 2.34 1.78 2g35A13 TRP 47 H -0.00 0.63 0.39 -0.55 7.97 8.44 2g35A13 TRP 47 HA -0.14 0.15 0.86 -0.75 4.62 4.73 2g35A13 TRP 47 HB2 0.03 -0.00 0.01 -0.04 3.23 3.23 2g35A13 TRP 47 HB3 -0.06 0.05 0.00 -0.04 3.23 3.18 2g35A13 TRP 47 HD1 -0.43 -0.01 0.16 -0.04 7.22 6.90 2g35A13 TRP 47 HE1 -0.39 -0.00 0.00 -0.04 10.20 9.77 2g35A13 TRP 47 HE3 0.11 -0.01 -0.25 -0.04 7.59 7.40 2g35A13 TRP 47 HZ2 -0.22 0.04 -0.05 -0.04 7.44 7.16 2g35A13 TRP 47 HZ3 -0.41 -0.00 -0.20 -0.04 7.13 6.48 2g35A13 TRP 47 HH2 -0.82 0.02 -0.10 -0.04 7.19 6.25 2g35A13 SER 48 H 0.20 0.16 0.18 -0.55 8.46 8.46 2g35A13 SER 48 HA 0.11 0.30 0.85 -0.75 4.49 5.00 2g35A13 SER 48 HB2 0.09 -0.10 0.08 -0.04 3.95 3.99 2g35A13 SER 48 HB3 0.08 0.10 0.12 -0.04 3.93 4.19 2g35A13 LEU 49 H 0.10 0.47 -0.01 -0.55 8.37 8.39 2g35A13 LEU 49 HA 0.17 0.09 0.37 -0.75 4.35 4.22 2g35A13 LEU 49 HB2 0.08 0.02 -0.09 -0.04 1.64 1.60 2g35A13 LEU 49 HB3 0.11 0.06 -0.11 -0.04 1.64 1.66 2g35A13 LEU 49 HG 0.09 -0.10 -0.28 -0.04 1.64 1.31 2g35A13 LEU 49 HD13 0.02 -0.01 -0.34 -0.04 0.93 0.56 2g35A13 LEU 49 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 2g35A13 THR 50 H 0.10 0.06 -0.18 -0.55 8.28 7.71 2g35A13 THR 50 HA 0.10 0.18 0.44 -0.75 4.39 4.36 2g35A13 THR 50 HB 0.07 0.05 0.08 -0.04 4.32 4.48 2g35A13 THR 50 HG23 0.07 0.00 0.02 -0.04 1.22 1.26 2g35A13 ASN 51 H 0.16 0.12 -0.75 -0.55 8.53 7.51 2g35A13 ASN 51 HA 0.12 0.15 0.58 -0.75 4.76 4.86 2g35A13 ASN 51 HB2 0.22 0.12 0.12 -0.04 2.88 3.30 2g35A13 ASN 51 HB3 0.23 -0.02 0.08 -0.04 2.79 3.03 2g35A13 ASN 51 HD21 0.03 -0.01 0.06 -0.04 7.03 7.08 2g35A13 ASN 51 HD22 0.05 0.00 0.03 -0.04 7.74 7.78 2g35A13 ILE 52 H 0.19 0.16 -0.29 -0.55 8.25 7.76 2g35A13 ILE 52 HA -0.11 0.07 0.52 -0.75 4.18 3.91 2g35A13 ILE 52 HB 0.20 0.11 0.09 -0.04 1.89 2.25 2g35A13 ILE 52 HG12 0.05 -0.06 -0.07 -0.04 1.49 1.37 2g35A13 ILE 52 HG13 0.22 0.06 0.09 -0.04 1.21 1.54 2g35A13 ILE 52 HG23 0.15 -0.05 -0.12 -0.04 0.93 0.87 2g35A13 ILE 52 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.87 2g35A13 LYS 53 H -0.06 0.87 0.46 -0.55 8.42 9.13 2g35A13 LYS 53 HA 0.01 0.16 0.58 -0.75 4.32 4.31 2g35A13 LYS 53 HB2 0.01 0.06 -0.09 -0.04 1.87 1.80 2g35A13 LYS 53 HB3 -0.02 -0.18 0.03 -0.04 1.79 1.59 2g35A13 LYS 53 HG2 -0.05 -0.02 -0.27 -0.04 1.46 1.07 2g35A13 LYS 53 HG3 -0.02 0.05 -0.00 -0.04 1.46 1.44 2g35A13 LYS 53 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 2g35A13 LYS 53 HD3 0.02 -0.10 -0.07 -0.04 1.68 1.49 2g35A13 LYS 53 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2g35A13 LYS 53 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.93 2g35A13 ARG 54 H -0.06 0.10 0.24 -0.55 8.46 8.19 2g35A13 ARG 54 HA -0.45 0.19 0.56 -0.75 4.34 3.89 2g35A13 ARG 54 HB2 -0.34 -0.00 0.11 -0.04 1.90 1.63 2g35A13 ARG 54 HB3 -0.23 0.14 -0.11 -0.04 1.80 1.56 2g35A13 ARG 54 HG2 -0.08 -0.05 -0.18 -0.04 1.67 1.32 2g35A13 ARG 54 HG3 -0.11 -0.08 -0.21 -0.04 1.67 1.23 2g35A13 ARG 54 HD2 -0.18 0.02 -0.17 -0.04 3.22 2.85 2g35A13 ARG 54 HD3 -0.15 0.05 -0.08 -0.04 3.22 3.00 2g35A13 TRP 55 H -0.72 0.28 0.22 -0.55 7.97 7.20 2g35A13 TRP 55 HA -0.29 0.13 0.65 -0.75 4.62 4.35 2g35A13 TRP 55 HB2 -0.55 0.06 0.19 -0.04 3.23 2.89 2g35A13 TRP 55 HB3 -0.16 -0.01 -0.06 -0.04 3.23 2.96 2g35A13 TRP 55 HD1 0.05 -0.09 -0.38 -0.04 7.22 6.76 2g35A13 TRP 55 HE1 0.06 -0.00 -0.03 -0.04 10.20 10.19 2g35A13 TRP 55 HE3 -0.01 -0.01 -0.31 -0.04 7.59 7.23 2g35A13 TRP 55 HZ2 0.03 0.01 0.01 -0.04 7.44 7.45 2g35A13 TRP 55 HZ3 0.03 0.09 -0.13 -0.04 7.13 7.08 2g35A13 TRP 55 HH2 0.03 0.03 -0.02 -0.04 7.19 7.19 2g35A13 ALA 56 H -0.20 0.55 0.28 -0.55 8.40 8.48 2g35A13 ALA 56 HA 0.07 0.12 0.75 -0.75 4.34 4.52 2g35A13 ALA 56 HB3 -0.10 0.01 -0.04 -0.04 1.41 1.25 2g35A13 ALA 57 H 0.23 0.19 0.11 -0.55 8.40 8.38 2g35A13 ALA 57 HA 0.28 0.13 0.98 -0.75 4.34 4.97 2g35A13 ALA 57 HB3 0.27 -0.03 -0.12 -0.04 1.41 1.49 2g35A13 SER 58 H 0.10 0.73 0.42 -0.55 8.46 9.17 2g35A13 SER 58 HA 0.04 0.24 0.88 -0.75 4.49 4.90 2g35A13 SER 58 HB2 0.03 0.05 0.16 -0.04 3.95 4.15 2g35A13 SER 58 HB3 0.02 -0.03 0.05 -0.04 3.93 3.94 2g35A13 PRO 59 HA 0.03 0.07 0.34 -0.51 4.44 4.36 2g35A13 PRO 59 HB2 0.02 0.04 0.18 -0.04 2.28 2.48 2g35A13 PRO 59 HB3 0.02 0.03 0.16 -0.04 2.02 2.19 2g35A13 PRO 59 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2g35A13 PRO 59 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 2g35A13 PRO 59 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 2g35A13 PRO 59 HD3 0.03 0.19 0.20 -0.04 3.65 4.02 2g35A13 LYS 60 H 0.04 0.16 -1.07 -0.55 8.42 6.99 2g35A13 LYS 60 HA 0.03 0.11 0.68 -0.75 4.32 4.39 2g35A13 LYS 60 HB2 0.02 -0.02 0.01 -0.04 1.87 1.84 2g35A13 LYS 60 HB3 0.02 0.08 -0.28 -0.04 1.79 1.56 2g35A13 LYS 60 HG2 0.02 -0.19 -0.03 -0.04 1.46 1.22 2g35A13 LYS 60 HG3 0.02 0.02 -0.20 -0.04 1.46 1.25 2g35A13 LYS 60 HD2 0.01 0.03 -0.09 -0.04 1.69 1.60 2g35A13 LYS 60 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.52 2g35A13 LYS 60 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 2g35A13 LYS 60 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 2g35A13 SER 61 H 0.04 -0.01 0.21 -0.55 8.46 8.16 2g35A13 SER 61 HA 0.07 -0.05 1.14 -0.75 4.49 4.90 2g35A13 SER 61 HB2 0.02 0.16 0.08 -0.04 3.95 4.17 2g35A13 SER 61 HB3 0.02 -0.02 -0.11 -0.04 3.93 3.78 2g35A13 PHE 62 H 0.14 0.55 0.37 -0.55 8.34 8.85 2g35A13 PHE 62 HA 0.01 0.20 1.06 -0.75 4.62 5.13 2g35A13 PHE 62 HB2 -0.03 -0.12 -0.00 -0.04 3.15 2.96 2g35A13 PHE 62 HB3 -0.00 -0.00 0.06 -0.04 3.06 3.07 2g35A13 PHE 62 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.16 2g35A13 PHE 62 HE2 -0.15 -0.02 -0.14 -0.04 7.38 7.03 2g35A13 PHE 62 HZ -0.53 0.01 -0.12 -0.04 7.32 6.63 2g35A13 THR 63 H -0.77 0.34 0.26 -0.55 8.28 7.56 2g35A13 THR 63 HA -0.23 0.22 0.99 -0.75 4.39 4.61 2g35A13 THR 63 HB -0.23 0.01 0.13 -0.04 4.32 4.19 2g35A13 THR 63 HG23 -0.19 -0.01 -0.19 -0.04 1.22 0.78 2g35A13 LEU 64 H -0.16 0.48 0.26 -0.55 8.37 8.41 2g35A13 LEU 64 HA -0.13 0.26 1.07 -0.75 4.35 4.79 2g35A13 LEU 64 HB2 -0.41 -0.00 0.01 -0.04 1.64 1.20 2g35A13 LEU 64 HB3 -0.06 0.02 -0.02 -0.04 1.64 1.53 2g35A13 LEU 64 HG -0.04 0.06 0.21 -0.04 1.64 1.82 2g35A13 LEU 64 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.67 2g35A13 LEU 64 HD23 0.15 -0.02 -0.20 -0.04 0.89 0.78 2g35A13 ASP 65 H -0.19 0.50 0.34 -0.55 8.40 8.50 2g35A13 ASP 65 HA -0.06 0.12 0.92 -0.75 4.63 4.85 2g35A13 ASP 65 HB2 0.10 0.08 -0.14 -0.04 2.71 2.71 2g35A13 ASP 65 HB3 -0.03 -0.15 0.16 -0.04 2.70 2.65 2g35A13 PHE 66 H -0.11 0.21 0.11 -0.55 8.34 8.00 2g35A13 PHE 66 HA -0.08 0.43 0.81 -0.75 4.62 5.03 2g35A13 PHE 66 HB2 -0.22 -0.02 0.06 -0.04 3.15 2.93 2g35A13 PHE 66 HB3 -0.17 0.04 0.11 -0.04 3.06 3.01 2g35A13 PHE 66 HD2 -0.35 0.10 -0.18 -0.04 7.28 6.81 2g35A13 PHE 66 HE2 -0.87 0.04 -0.14 -0.04 7.38 6.37 2g35A13 PHE 66 HZ -0.72 -0.00 -0.15 -0.04 7.32 6.41 2g35A13 GLY 67 H -0.00 -0.02 -0.09 -0.55 8.43 7.77 2g35A13 GLY 67 HA2 0.02 0.01 0.26 -0.51 4.01 3.78 2g35A13 GLY 67 HA3 0.04 0.23 0.50 -0.51 4.01 4.26 2g35A13 ASP 68 H 0.04 -0.02 -0.65 -0.55 8.40 7.23 2g35A13 ASP 68 HA 0.03 0.17 0.66 -0.75 4.63 4.73 2g35A13 ASP 68 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.80 2g35A13 ASP 68 HB3 0.00 -0.01 0.08 -0.04 2.70 2.74 2g35A13 TYR 69 H 0.09 0.39 0.09 -0.55 8.29 8.31 2g35A13 TYR 69 HA -0.18 0.02 0.27 -0.75 4.56 3.91 2g35A13 TYR 69 HB2 -0.06 0.04 0.10 -0.04 3.06 3.09 2g35A13 TYR 69 HB3 -0.04 -0.03 0.10 -0.04 2.98 2.97 2g35A13 TYR 69 HD2 -0.05 -0.03 -0.08 -0.04 7.15 6.94 2g35A13 TYR 69 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 2g35A13 GLN 70 H 0.06 0.01 -0.36 -0.55 8.47 7.63 2g35A13 GLN 70 HA -0.10 0.07 0.33 -0.75 4.36 3.91 2g35A13 GLN 70 HB2 -0.00 -0.14 0.10 -0.04 2.15 2.07 2g35A13 GLN 70 HB3 0.00 0.06 0.03 -0.04 2.02 2.06 2g35A13 GLN 70 HG2 0.07 -0.10 0.06 -0.04 2.40 2.39 2g35A13 GLN 70 HG3 0.04 0.04 0.03 -0.04 2.39 2.46 2g35A13 GLN 70 HE21 0.05 0.01 0.01 -0.04 6.97 7.00 2g35A13 GLN 70 HE22 0.07 0.02 0.00 -0.04 7.69 7.74 2g35A13 ASP 71 H -0.04 -0.03 -0.07 -0.55 8.40 7.71 2g35A13 ASP 71 HA -0.01 0.01 0.40 -0.75 4.63 4.27 2g35A13 ASP 71 HB2 -0.00 -0.11 0.13 -0.04 2.71 2.68 2g35A13 ASP 71 HB3 -0.02 0.05 0.05 -0.04 2.70 2.74 2g35A13 GLY 72 H -0.18 0.48 -0.46 -0.55 8.43 7.72 2g35A13 GLY 72 HA2 -0.46 -0.11 0.26 -0.51 4.01 3.19 2g35A13 GLY 72 HA3 -0.24 0.12 0.45 -0.51 4.01 3.82 2g35A13 TYR 73 H -0.41 0.06 0.13 -0.55 8.29 7.51 2g35A13 TYR 73 HA -0.06 -0.03 0.54 -0.75 4.56 4.26 2g35A13 TYR 73 HB2 -0.05 0.00 0.00 -0.04 3.06 2.97 2g35A13 TYR 73 HB3 -0.09 0.08 0.09 -0.04 2.98 3.02 2g35A13 TYR 73 HD2 -0.06 0.02 0.03 -0.04 7.15 7.09 2g35A13 TYR 73 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.76 2g35A13 TYR 74 H 0.10 0.43 0.23 -0.55 8.29 8.49 2g35A13 TYR 74 HA 0.06 0.19 0.87 -0.75 4.56 4.93 2g35A13 TYR 74 HB2 0.01 0.10 -0.12 -0.04 3.06 3.00 2g35A13 TYR 74 HB3 -0.07 -0.09 0.12 -0.04 2.98 2.90 2g35A13 TYR 74 HD2 0.18 0.02 -0.09 -0.04 7.15 7.21 2g35A13 TYR 74 HE2 0.25 -0.02 -0.13 -0.04 6.85 6.91 2g35A13 SER 75 H -0.26 0.26 0.15 -0.55 8.46 8.06 2g35A13 SER 75 HA -0.12 0.28 1.11 -0.75 4.49 5.01 2g35A13 SER 75 HB2 -0.11 -0.12 -0.05 -0.04 3.95 3.64 2g35A13 SER 75 HB3 -0.10 -0.01 0.01 -0.04 3.93 3.79 2g35A13 VAL 76 H -0.02 0.48 0.38 -0.55 8.24 8.52 2g35A13 VAL 76 HA -0.06 0.14 0.72 -0.75 4.13 4.17 2g35A13 VAL 76 HB 0.03 0.19 0.10 -0.04 2.12 2.39 2g35A13 VAL 76 HG13 -0.23 -0.02 -0.25 -0.04 0.97 0.43 2g35A13 VAL 76 HG23 0.13 -0.02 -0.19 -0.04 0.95 0.82 2g35A13 GLN 77 H 0.02 0.49 0.32 -0.55 8.47 8.76 2g35A13 GLN 77 HA 0.03 0.10 0.75 -0.75 4.36 4.49 2g35A13 GLN 77 HB2 0.03 -0.08 0.27 -0.04 2.15 2.33 2g35A13 GLN 77 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 2g35A13 GLN 77 HG2 0.02 0.03 -0.01 -0.04 2.40 2.39 2g35A13 GLN 77 HG3 0.01 -0.00 0.00 -0.04 2.39 2.36 2g35A13 GLN 77 HE21 0.01 0.02 -0.05 -0.04 6.97 6.92 2g35A13 GLN 77 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 2g35A13 THR 78 H 0.06 0.95 0.63 -0.55 8.28 9.37 2g35A13 THR 78 HA 0.07 0.15 0.78 -0.75 4.39 4.63 2g35A13 THR 78 HB 0.05 -0.05 -0.11 -0.04 4.32 4.17 2g35A13 THR 78 HG23 0.12 0.08 -0.36 -0.04 1.22 1.02 2g35A13 THR 79 H 0.06 0.24 0.15 -0.55 8.28 8.19 2g35A13 THR 79 HA 0.04 0.23 0.52 -0.75 4.39 4.42 2g35A13 THR 79 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 2g35A13 THR 79 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 2g35A13 GLU 80 H 0.06 0.08 -0.22 -0.55 8.60 7.97 2g35A13 GLU 80 HA 0.02 0.25 0.80 -0.75 4.29 4.60 2g35A13 GLU 80 HB2 0.14 0.04 0.05 -0.04 2.09 2.28 2g35A13 GLU 80 HB3 0.07 -0.09 0.19 -0.04 1.99 2.12 2g35A13 GLU 80 HG2 0.04 0.13 -0.13 -0.04 2.34 2.33 2g35A13 GLU 80 HG3 0.07 -0.03 -0.13 -0.04 2.34 2.21 2g35A13 GLY 81 H 0.02 0.43 -0.61 -0.55 8.43 7.72 2g35A13 GLY 81 HA2 -0.15 0.02 0.16 -0.51 4.01 3.53 2g35A13 GLY 81 HA3 0.10 0.21 0.09 -0.51 4.01 3.90 2g35A13 GLU 82 H -0.02 -0.02 -1.14 -0.55 8.60 6.87 2g35A13 GLU 82 HA 0.01 0.15 0.48 -0.75 4.29 4.17 2g35A13 GLU 82 HB2 0.02 0.08 -0.06 -0.04 2.09 2.10 2g35A13 GLU 82 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 2g35A13 GLU 82 HG2 -0.02 -0.02 -0.25 -0.04 2.34 2.01 2g35A13 GLU 82 HG3 0.00 0.00 -0.11 -0.04 2.34 2.19 2g35A13 GLN 83 H -0.07 0.15 0.04 -0.55 8.47 8.05 2g35A13 GLN 83 HA -0.09 0.06 0.41 -0.75 4.36 3.98 2g35A13 GLN 83 HB2 -0.00 0.04 0.12 -0.04 2.15 2.27 2g35A13 GLN 83 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 2g35A13 GLN 83 HG2 -0.00 0.05 0.06 -0.04 2.40 2.47 2g35A13 GLN 83 HG3 -0.01 -0.08 0.16 -0.04 2.39 2.42 2g35A13 GLN 83 HE21 0.02 0.01 0.05 -0.04 6.97 7.01 2g35A13 GLN 83 HE22 0.04 0.03 0.02 -0.04 7.69 7.74 2g35A13 ILE 84 H -0.38 0.50 -0.26 -0.55 8.25 7.56 2g35A13 ILE 84 HA -0.85 0.05 0.28 -0.75 4.18 2.90 2g35A13 ILE 84 HB -1.00 0.09 -0.11 -0.04 1.89 0.82 2g35A13 ILE 84 HG12 -1.61 0.04 -0.09 -0.04 1.49 -0.21 2g35A13 ILE 84 HG13 -0.50 0.12 -0.15 -0.04 1.21 0.64 2g35A13 ILE 84 HG23 -0.88 0.01 -0.10 -0.04 0.93 -0.08 2g35A13 ILE 84 HD13 -0.26 -0.01 -0.19 -0.04 0.88 0.38 2g35A13 ALA 85 H -0.43 0.27 -0.90 -0.55 8.40 6.80 2g35A13 ALA 85 HA -0.66 0.03 0.57 -0.75 4.34 3.53 2g35A13 ALA 85 HB3 -0.06 0.05 0.13 -0.04 1.41 1.49 2g35A13 GLN 86 H -0.22 0.43 0.05 -0.55 8.47 8.18 2g35A13 GLN 86 HA -0.09 0.09 0.53 -0.75 4.36 4.12 2g35A13 GLN 86 HB2 -0.07 -0.01 0.03 -0.04 2.15 2.06 2g35A13 GLN 86 HB3 -0.10 -0.01 0.10 -0.04 2.02 1.97 2g35A13 GLN 86 HG2 -0.08 0.01 -0.04 -0.04 2.40 2.25 2g35A13 GLN 86 HG3 -0.03 0.01 -0.00 -0.04 2.39 2.32 2g35A13 GLN 86 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.88 2g35A13 GLN 86 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 2g35A13 LEU 87 H -0.23 1.04 0.08 -0.55 8.37 8.71 2g35A13 LEU 87 HA -0.20 0.06 0.41 -0.75 4.35 3.86 2g35A13 LEU 87 HB2 -0.08 -0.04 0.01 -0.04 1.64 1.49 2g35A13 LEU 87 HB3 -0.25 0.02 0.04 -0.04 1.64 1.41 2g35A13 LEU 87 HG 0.15 0.03 -0.27 -0.04 1.64 1.50 2g35A13 LEU 87 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.77 2g35A13 LEU 87 HD23 0.20 -0.00 -0.04 -0.04 0.89 1.01 2g35A13 ILE 88 H -0.30 0.33 -0.36 -0.55 8.25 7.37 2g35A13 ILE 88 HA 0.04 0.08 0.47 -0.75 4.18 4.02 2g35A13 ILE 88 HB -0.50 0.11 0.22 -0.04 1.89 1.67 2g35A13 ILE 88 HG12 -0.08 -0.04 -0.01 -0.04 1.49 1.31 2g35A13 ILE 88 HG13 -0.26 -0.02 0.05 -0.04 1.21 0.94 2g35A13 ILE 88 HG23 -0.32 -0.02 -0.14 -0.04 0.93 0.41 2g35A13 ILE 88 HD13 -0.26 -0.02 -0.06 -0.04 0.88 0.50 2g35A13 ALA 89 H -0.37 0.55 -0.15 -0.55 8.40 7.88 2g35A13 ALA 89 HA -0.05 -0.01 0.36 -0.75 4.34 3.88 2g35A13 ALA 89 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 2g35A13 GLY 90 H -0.15 0.13 -1.20 -0.55 8.43 6.67 2g35A13 GLY 90 HA2 -0.07 0.06 0.61 -0.51 4.01 4.09 2g35A13 GLY 90 HA3 -0.20 0.09 0.27 -0.51 4.01 3.66 2g35A13 TYR 91 H -0.04 0.46 -0.07 -0.55 8.29 8.09 2g35A13 TYR 91 HA 0.00 0.07 0.69 -0.75 4.56 4.56 2g35A13 TYR 91 HB2 -0.03 0.10 0.20 -0.04 3.06 3.29 2g35A13 TYR 91 HB3 0.01 0.02 0.11 -0.04 2.98 3.07 2g35A13 TYR 91 HD2 -0.02 -0.01 0.00 -0.04 7.15 7.08 2g35A13 TYR 91 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 2g35A13 ILE 92 H 0.09 0.46 -0.11 -0.55 8.25 8.15 2g35A13 ILE 92 HA 0.12 0.04 0.40 -0.75 4.18 3.99 2g35A13 ILE 92 HB 0.14 0.09 0.02 -0.04 1.89 2.11 2g35A13 ILE 92 HG12 0.14 -0.02 -0.03 -0.04 1.49 1.54 2g35A13 ILE 92 HG13 0.08 0.18 0.03 -0.04 1.21 1.46 2g35A13 ILE 92 HG23 0.15 -0.00 -0.03 -0.04 0.93 1.00 2g35A13 ILE 92 HD13 0.25 -0.00 -0.09 -0.04 0.88 1.00 2g35A13 ASP 93 H 0.06 0.24 -0.58 -0.55 8.40 7.57 2g35A13 ASP 93 HA 0.06 0.10 0.58 -0.75 4.63 4.61 2g35A13 ASP 93 HB2 0.02 0.14 0.06 -0.04 2.71 2.89 2g35A13 ASP 93 HB3 0.03 -0.02 0.04 -0.04 2.70 2.70 2g35A13 ILE 94 H 0.07 0.26 -0.32 -0.55 8.25 7.71 2g35A13 ILE 94 HA 0.05 0.11 0.64 -0.75 4.18 4.22 2g35A13 ILE 94 HB 0.15 0.10 0.18 -0.04 1.89 2.27 2g35A13 ILE 94 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 2g35A13 ILE 94 HG13 0.02 0.15 0.12 -0.04 1.21 1.45 2g35A13 ILE 94 HG23 0.07 -0.01 0.05 -0.04 0.93 1.00 2g35A13 ILE 94 HD13 0.01 -0.03 0.04 -0.04 0.88 0.85 2g35A13 ILE 95 H 0.09 0.32 -0.18 -0.55 8.25 7.93 2g35A13 ILE 95 HA 0.05 0.11 0.63 -0.75 4.18 4.22 2g35A13 ILE 95 HB 0.05 -0.07 0.07 -0.04 1.89 1.91 2g35A13 ILE 95 HG12 0.09 0.07 0.18 -0.04 1.49 1.79 2g35A13 ILE 95 HG13 0.07 0.01 -0.02 -0.04 1.21 1.23 2g35A13 ILE 95 HG23 0.07 0.02 0.14 -0.04 0.93 1.12 2g35A13 ILE 95 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.89 2g35A13 LEU 96 H 0.06 0.24 -0.22 -0.55 8.37 7.90 2g35A13 LEU 96 HA 0.04 0.06 0.56 -0.75 4.35 4.25 2g35A13 LEU 96 HB2 0.05 0.13 0.15 -0.04 1.64 1.93 2g35A13 LEU 96 HB3 0.04 -0.02 0.01 -0.04 1.64 1.63 2g35A13 LEU 96 HG 0.05 -0.05 -0.01 -0.04 1.64 1.60 2g35A13 LEU 96 HD13 0.06 0.05 0.04 -0.04 0.93 1.04 2g35A13 LEU 96 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 2g35A13 LYS 97 H 0.04 0.15 -0.48 -0.55 8.42 7.58 2g35A13 LYS 97 HA 0.03 0.04 0.37 -0.75 4.32 4.01 2g35A13 LYS 97 HB2 0.03 0.12 0.16 -0.04 1.87 2.14 2g35A13 LYS 97 HB3 0.03 0.04 0.06 -0.04 1.79 1.88 2g35A13 LYS 97 HG2 0.02 0.06 0.09 -0.04 1.46 1.58 2g35A13 LYS 97 HG3 0.02 -0.07 0.02 -0.04 1.46 1.39 2g35A13 LYS 97 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 2g35A13 LYS 97 HD3 0.02 0.07 -0.44 -0.04 1.68 1.29 2g35A13 LYS 97 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.87 2g35A13 LYS 97 HE3 0.02 0.08 -0.03 -0.04 2.99 3.01 2g35A13 LYS 98 H 0.03 0.11 -0.61 -0.55 8.42 7.39 2g35A13 LYS 98 HA 0.02 0.05 0.41 -0.75 4.32 4.05 2g35A13 LYS 98 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 2g35A13 LYS 98 HB3 0.02 -0.06 0.02 -0.04 1.79 1.74 2g35A13 LYS 98 HG2 0.04 0.18 0.11 -0.04 1.46 1.75 2g35A13 LYS 98 HG3 0.03 -0.07 0.08 -0.04 1.46 1.46 2g35A13 LYS 98 HD2 0.02 -0.04 0.01 -0.04 1.69 1.65 2g35A13 LYS 98 HD3 0.03 -0.00 -0.11 -0.04 1.68 1.55 2g35A13 LYS 98 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 2g35A13 LYS 98 HE3 0.04 0.12 0.05 -0.04 2.99 3.16 2g35A13 LYS 99 H 0.03 0.14 -0.13 -0.55 8.42 7.91 2g35A13 LYS 99 HA 0.02 0.02 0.45 -0.75 4.32 4.05 2g35A13 LYS 99 HB2 0.02 0.01 0.11 -0.04 1.87 1.98 2g35A13 LYS 99 HB3 0.02 -0.05 0.04 -0.04 1.79 1.76 2g35A13 LYS 99 HG2 0.02 -0.03 0.02 -0.04 1.46 1.44 2g35A13 LYS 99 HG3 0.03 0.12 0.13 -0.04 1.46 1.70 2g35A13 LYS 99 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 2g35A13 LYS 99 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2g35A13 LYS 99 HE2 0.03 0.05 0.03 -0.04 2.99 3.05 2g35A13 LYS 99 HE3 0.03 -0.04 0.01 -0.04 2.99 2.94 2g35A13 LYS 100 H 0.02 0.48 -0.15 -0.55 8.42 8.21 2g35A13 LYS 100 HA 0.02 0.08 0.41 -0.75 4.32 4.07 2g35A13 LYS 100 HB2 0.02 0.14 0.05 -0.04 1.87 2.05 2g35A13 LYS 100 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2g35A13 LYS 100 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 2g35A13 LYS 100 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 2g35A13 LYS 100 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 2g35A13 LYS 100 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2g35A13 LYS 100 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2g35A13 LYS 100 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95