============================================================================= 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 94.379 10.370 -13.388 -99.200 -91.000 PHE 8 1.000 84.559 4.622 -9.857 -99.200 -91.000 PHE 9 1.000 84.920 -3.408 -6.478 -99.200 -91.000 TRP 47 1.040 87.952 5.234 6.022 -99.200 -91.000 TRP6 47 1.020 86.063 3.954 5.294 -99.200 -91.000 TRP 55 1.040 90.403 -8.339 3.922 -99.200 -91.000 TRP6 55 1.020 92.671 -7.573 3.891 -99.200 -91.000 PHE 62 1.000 85.596 -5.700 2.083 -99.200 -91.000 PHE 66 1.000 89.454 1.864 8.052 -99.200 -91.000 TYR 69 0.840 85.853 -0.301 21.952 -99.200 -91.000 TYR 73 0.840 85.533 -4.504 14.345 -99.200 -91.000 TYR 74 0.840 82.139 1.357 5.791 -99.200 -91.000 TYR 91 0.840 95.192 -1.272 -5.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g35A12 LEU 1 HA 0.06 -0.01 0.08 -0.75 4.35 3.72 2g35A12 LEU 1 HB2 0.18 -0.04 0.13 -0.04 1.64 1.87 2g35A12 LEU 1 HB3 0.12 0.03 0.04 -0.04 1.64 1.80 2g35A12 LEU 1 HG 0.04 0.00 -0.12 -0.04 1.64 1.53 2g35A12 LEU 1 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 2g35A12 LEU 1 HD23 0.04 0.01 -0.00 -0.04 0.89 0.89 2g35A12 LYS 2 H 0.03 0.28 0.04 -0.55 8.42 8.20 2g35A12 LYS 2 HA 0.03 0.09 0.41 -0.75 4.32 4.09 2g35A12 LYS 2 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 2g35A12 LYS 2 HB3 0.01 -0.04 0.19 -0.04 1.79 1.90 2g35A12 LYS 2 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 2g35A12 LYS 2 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 2g35A12 LYS 2 HD2 0.02 -0.01 -0.21 -0.04 1.69 1.45 2g35A12 LYS 2 HD3 0.01 0.06 0.06 -0.04 1.68 1.77 2g35A12 LYS 2 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2g35A12 LYS 2 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2g35A12 THR 3 H 0.08 0.06 -1.38 -0.55 8.28 6.49 2g35A12 THR 3 HA 0.14 0.10 0.38 -0.75 4.39 4.25 2g35A12 THR 3 HB 0.17 0.13 -0.13 -0.04 4.32 4.45 2g35A12 THR 3 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 2g35A12 TYR 4 H 0.17 0.26 -0.09 -0.55 8.29 8.08 2g35A12 TYR 4 HA 0.02 0.06 0.53 -0.75 4.56 4.42 2g35A12 TYR 4 HB2 0.01 0.08 0.13 -0.04 3.06 3.23 2g35A12 TYR 4 HB3 -0.00 -0.00 0.17 -0.04 2.98 3.11 2g35A12 TYR 4 HD2 0.00 0.02 -0.13 -0.04 7.15 7.00 2g35A12 TYR 4 HE2 0.00 0.00 -0.03 -0.04 6.85 6.79 2g35A12 GLY 5 H -0.09 0.28 0.21 -0.55 8.43 8.29 2g35A12 GLY 5 HA2 -0.04 0.01 0.30 -0.51 4.01 3.77 2g35A12 GLY 5 HA3 0.05 0.04 0.39 -0.51 4.01 3.98 2g35A12 VAL 6 H -0.07 0.15 -0.22 -0.55 8.24 7.55 2g35A12 VAL 6 HA -0.12 0.23 0.74 -0.75 4.13 4.23 2g35A12 VAL 6 HB -0.01 -0.02 -0.12 -0.04 2.12 1.94 2g35A12 VAL 6 HG13 -0.06 0.03 -0.35 -0.04 0.97 0.55 2g35A12 VAL 6 HG23 0.04 -0.00 -0.44 -0.04 0.95 0.51 2g35A12 SER 7 H -0.16 0.34 0.14 -0.55 8.46 8.23 2g35A12 SER 7 HA -0.53 0.09 0.70 -0.75 4.49 3.99 2g35A12 SER 7 HB2 0.16 -0.04 0.20 -0.04 3.95 4.24 2g35A12 SER 7 HB3 -0.06 0.03 0.06 -0.04 3.93 3.92 2g35A12 PHE 8 H -0.86 0.16 0.17 -0.55 8.34 7.26 2g35A12 PHE 8 HA 0.12 0.23 0.32 -0.75 4.62 4.53 2g35A12 PHE 8 HB2 -0.05 -0.01 -0.10 -0.04 3.15 2.95 2g35A12 PHE 8 HB3 0.02 -0.06 -0.10 -0.04 3.06 2.87 2g35A12 PHE 8 HD2 -0.02 -0.04 -0.12 -0.04 7.28 7.05 2g35A12 PHE 8 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.25 2g35A12 PHE 8 HZ -0.02 -0.03 0.03 -0.04 7.32 7.26 2g35A12 PHE 9 H 0.32 -0.16 0.19 -0.55 8.34 8.15 2g35A12 PHE 9 HA 0.07 0.12 0.77 -0.75 4.62 4.82 2g35A12 PHE 9 HB2 0.06 0.05 0.08 -0.04 3.15 3.30 2g35A12 PHE 9 HB3 0.04 -0.02 -0.10 -0.04 3.06 2.94 2g35A12 PHE 9 HD2 -0.01 0.06 -0.23 -0.04 7.28 7.06 2g35A12 PHE 9 HE2 -0.05 -0.04 -0.09 -0.04 7.38 7.17 2g35A12 PHE 9 HZ -0.06 -0.02 -0.10 -0.04 7.32 7.10 2g35A12 LEU 10 H 0.08 0.14 0.10 -0.55 8.37 8.15 2g35A12 LEU 10 HA 0.10 0.22 0.69 -0.75 4.35 4.61 2g35A12 LEU 10 HB2 0.04 -0.00 0.09 -0.04 1.64 1.73 2g35A12 LEU 10 HB3 0.06 -0.04 0.23 -0.04 1.64 1.84 2g35A12 LEU 10 HG 0.06 0.06 -0.13 -0.04 1.64 1.60 2g35A12 LEU 10 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2g35A12 LEU 10 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.83 2g35A12 VAL 11 H 0.13 0.89 0.57 -0.55 8.24 9.28 2g35A12 VAL 11 HA 0.11 0.19 1.00 -0.75 4.13 4.68 2g35A12 VAL 11 HB 0.13 0.09 0.01 -0.04 2.12 2.31 2g35A12 VAL 11 HG13 0.19 0.01 -0.23 -0.04 0.97 0.90 2g35A12 VAL 11 HG23 0.18 0.04 -0.14 -0.04 0.95 0.99 2g35A12 LYS 12 H 0.07 0.42 0.32 -0.55 8.42 8.67 2g35A12 LYS 12 HA 0.05 0.24 0.83 -0.75 4.32 4.69 2g35A12 LYS 12 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 2g35A12 LYS 12 HB3 0.03 0.02 -0.07 -0.04 1.79 1.74 2g35A12 LYS 12 HG2 0.03 -0.04 -0.33 -0.04 1.46 1.08 2g35A12 LYS 12 HG3 0.04 -0.02 -0.23 -0.04 1.46 1.21 2g35A12 LYS 12 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 2g35A12 LYS 12 HD3 0.03 0.02 -0.08 -0.04 1.68 1.60 2g35A12 LYS 12 HE2 0.02 0.02 -0.08 -0.04 2.99 2.92 2g35A12 LYS 12 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 2g35A12 GLU 13 H 0.04 0.58 0.33 -0.55 8.60 9.00 2g35A12 GLU 13 HA 0.01 0.15 0.95 -0.75 4.29 4.64 2g35A12 GLU 13 HB2 0.05 -0.01 0.05 -0.04 2.09 2.14 2g35A12 GLU 13 HB3 0.04 0.02 0.04 -0.04 1.99 2.04 2g35A12 GLU 13 HG2 0.05 0.04 -0.18 -0.04 2.34 2.20 2g35A12 GLU 13 HG3 0.08 0.08 -0.25 -0.04 2.34 2.20 2g35A12 LYS 14 H 0.00 0.22 0.11 -0.55 8.42 8.19 2g35A12 LYS 14 HA 0.01 0.21 0.87 -0.75 4.32 4.66 2g35A12 LYS 14 HB2 0.00 -0.01 0.14 -0.04 1.87 1.97 2g35A12 LYS 14 HB3 0.01 0.14 -0.01 -0.04 1.79 1.89 2g35A12 LYS 14 HG2 -0.01 -0.11 -0.02 -0.04 1.46 1.29 2g35A12 LYS 14 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.39 2g35A12 LYS 14 HD2 0.01 0.01 -0.43 -0.04 1.69 1.25 2g35A12 LYS 14 HD3 0.01 -0.06 -0.16 -0.04 1.68 1.42 2g35A12 LYS 14 HE2 0.01 0.25 -0.02 -0.04 2.99 3.19 2g35A12 LYS 14 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 2g35A12 MET 15 H 0.02 0.17 -0.01 -0.55 8.47 8.11 2g35A12 MET 15 HA 0.03 0.08 0.43 -0.75 4.52 4.30 2g35A12 MET 15 HB2 0.02 0.03 0.06 -0.04 2.15 2.22 2g35A12 MET 15 HB3 0.02 -0.06 -0.03 -0.04 2.03 1.92 2g35A12 MET 15 HG2 0.02 0.01 -0.00 -0.04 2.63 2.62 2g35A12 MET 15 HG3 0.03 -0.00 0.05 -0.04 2.56 2.59 2g35A12 MET 15 HE3 0.05 0.01 -0.03 -0.04 2.10 2.09 2g35A12 LYS 16 H 0.02 0.11 0.14 -0.55 8.42 8.13 2g35A12 LYS 16 HA 0.01 0.06 0.39 -0.75 4.32 4.03 2g35A12 LYS 16 HB2 0.01 -0.21 0.08 -0.04 1.87 1.71 2g35A12 LYS 16 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 2g35A12 LYS 16 HG2 0.01 0.04 0.04 -0.04 1.46 1.52 2g35A12 LYS 16 HG3 0.02 0.05 0.13 -0.04 1.46 1.62 2g35A12 LYS 16 HD2 0.02 -0.05 0.08 -0.04 1.69 1.70 2g35A12 LYS 16 HD3 0.01 -0.07 -0.15 -0.04 1.68 1.43 2g35A12 LYS 16 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 2g35A12 LYS 16 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2g35A12 GLY 17 H 0.01 -0.21 0.08 -0.55 8.43 7.76 2g35A12 GLY 17 HA2 0.01 0.19 0.59 -0.51 4.01 4.29 2g35A12 GLY 17 HA3 0.01 -0.06 0.29 -0.51 4.01 3.74 2g35A12 LYS 18 H 0.01 -0.05 0.05 -0.55 8.42 7.88 2g35A12 LYS 18 HA 0.01 -0.02 0.41 -0.75 4.32 3.96 2g35A12 LYS 18 HB2 0.01 0.05 -0.02 -0.04 1.87 1.87 2g35A12 LYS 18 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 2g35A12 LYS 18 HG2 0.01 0.11 -0.00 -0.04 1.46 1.54 2g35A12 LYS 18 HG3 0.01 0.02 -0.01 -0.04 1.46 1.43 2g35A12 LYS 18 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 2g35A12 LYS 18 HD3 0.01 -0.22 -0.02 -0.04 1.68 1.41 2g35A12 LYS 18 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2g35A12 LYS 18 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2g35A12 ASN 19 H 0.01 0.07 0.25 -0.55 8.53 8.31 2g35A12 ASN 19 HA 0.01 0.12 0.41 -0.75 4.76 4.54 2g35A12 ASN 19 HB2 0.01 -0.08 0.13 -0.04 2.88 2.90 2g35A12 ASN 19 HB3 0.01 -0.01 0.12 -0.04 2.79 2.87 2g35A12 ASN 19 HD21 0.01 -0.06 0.09 -0.04 7.03 7.03 2g35A12 ASN 19 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 2g35A12 LYS 20 H 0.01 -0.27 -1.10 -0.55 8.42 6.50 2g35A12 LYS 20 HA 0.01 0.11 0.53 -0.75 4.32 4.21 2g35A12 LYS 20 HB2 0.01 -0.11 0.01 -0.04 1.87 1.74 2g35A12 LYS 20 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 2g35A12 LYS 20 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 2g35A12 LYS 20 HG3 0.01 0.02 0.09 -0.04 1.46 1.54 2g35A12 LYS 20 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 2g35A12 LYS 20 HD3 0.01 -0.06 -0.20 -0.04 1.68 1.38 2g35A12 LYS 20 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.89 2g35A12 LYS 20 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 2g35A12 LEU 21 H 0.01 0.15 0.21 -0.55 8.37 8.19 2g35A12 LEU 21 HA 0.02 0.29 0.88 -0.75 4.35 4.78 2g35A12 LEU 21 HB2 0.02 -0.05 -0.04 -0.04 1.64 1.53 2g35A12 LEU 21 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 2g35A12 LEU 21 HG 0.01 -0.10 -0.34 -0.04 1.64 1.17 2g35A12 LEU 21 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 2g35A12 LEU 21 HD23 0.01 0.08 -0.15 -0.04 0.89 0.79 2g35A12 VAL 22 H 0.03 0.66 0.35 -0.55 8.24 8.72 2g35A12 VAL 22 HA 0.02 0.22 1.00 -0.75 4.13 4.62 2g35A12 VAL 22 HB 0.04 -0.06 0.14 -0.04 2.12 2.20 2g35A12 VAL 22 HG13 0.03 0.01 -0.04 -0.04 0.97 0.94 2g35A12 VAL 22 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 2g35A12 PRO 23 HA 0.04 0.12 0.44 -0.51 4.44 4.53 2g35A12 PRO 23 HB2 0.02 -0.06 -0.02 -0.04 2.28 2.18 2g35A12 PRO 23 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 2g35A12 PRO 23 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 2g35A12 PRO 23 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 2g35A12 PRO 23 HD2 0.02 0.07 0.26 -0.04 3.68 3.99 2g35A12 PRO 23 HD3 0.02 0.25 0.11 -0.04 3.65 3.99 2g35A12 ARG 24 H 0.07 0.49 0.43 -0.55 8.46 8.89 2g35A12 ARG 24 HA 0.06 -0.18 0.79 -0.75 4.34 4.25 2g35A12 ARG 24 HB2 0.09 0.06 -0.20 -0.04 1.90 1.80 2g35A12 ARG 24 HB3 0.13 0.01 -0.03 -0.04 1.80 1.86 2g35A12 ARG 24 HG2 0.17 -0.04 -0.10 -0.04 1.67 1.65 2g35A12 ARG 24 HG3 0.10 0.27 0.06 -0.04 1.67 2.06 2g35A12 ARG 24 HD2 0.05 -0.06 -0.17 -0.04 3.22 3.00 2g35A12 ARG 24 HD3 0.06 -0.07 0.17 -0.04 3.22 3.34 2g35A12 LEU 25 H 0.06 0.65 0.32 -0.55 8.37 8.84 2g35A12 LEU 25 HA 0.13 0.25 0.85 -0.75 4.35 4.83 2g35A12 LEU 25 HB2 0.02 0.11 -0.13 -0.04 1.64 1.59 2g35A12 LEU 25 HB3 0.09 -0.08 -0.10 -0.04 1.64 1.51 2g35A12 LEU 25 HG 0.02 -0.14 -0.30 -0.04 1.64 1.17 2g35A12 LEU 25 HD13 -0.11 0.06 -0.08 -0.04 0.93 0.76 2g35A12 LEU 25 HD23 0.04 -0.00 -0.19 -0.04 0.89 0.70 2g35A12 LEU 26 H 0.25 0.00 0.29 -0.55 8.37 8.37 2g35A12 LEU 26 HA 0.15 0.23 1.05 -0.75 4.35 5.03 2g35A12 LEU 26 HB2 0.25 0.02 -0.10 -0.04 1.64 1.77 2g35A12 LEU 26 HB3 0.25 -0.05 0.16 -0.04 1.64 1.96 2g35A12 LEU 26 HG 0.19 0.05 -0.30 -0.04 1.64 1.53 2g35A12 LEU 26 HD13 0.26 0.05 -0.13 -0.04 0.93 1.06 2g35A12 LEU 26 HD23 0.28 -0.02 -0.14 -0.04 0.89 0.97 2g35A12 GLY 27 H 0.14 0.49 0.15 -0.55 8.43 8.66 2g35A12 GLY 27 HA2 0.13 0.25 0.34 -0.51 4.01 4.22 2g35A12 GLY 27 HA3 0.15 -0.02 0.19 -0.51 4.01 3.82 2g35A12 ILE 28 H 0.07 0.62 0.28 -0.55 8.25 8.67 2g35A12 ILE 28 HA 0.03 0.04 0.88 -0.75 4.18 4.39 2g35A12 ILE 28 HB 0.12 -0.05 0.20 -0.04 1.89 2.12 2g35A12 ILE 28 HG12 0.19 0.26 0.09 -0.04 1.49 1.99 2g35A12 ILE 28 HG13 -0.12 -0.06 -0.02 -0.04 1.21 0.96 2g35A12 ILE 28 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 2g35A12 ILE 28 HD13 0.04 -0.04 -0.34 -0.04 0.88 0.50 2g35A12 THR 29 H -0.05 0.68 0.48 -0.55 8.28 8.84 2g35A12 THR 29 HA -0.19 0.18 0.76 -0.75 4.39 4.39 2g35A12 THR 29 HB -0.09 -0.29 0.16 -0.04 4.32 4.06 2g35A12 THR 29 HG23 -0.08 -0.01 0.05 -0.04 1.22 1.14 2g35A12 LYS 30 H -0.29 0.21 0.18 -0.55 8.42 7.97 2g35A12 LYS 30 HA -1.22 0.14 0.49 -0.75 4.32 2.97 2g35A12 LYS 30 HB2 -0.07 0.04 0.11 -0.04 1.87 1.91 2g35A12 LYS 30 HB3 -0.22 0.05 0.13 -0.04 1.79 1.71 2g35A12 LYS 30 HG2 -0.14 0.02 0.15 -0.04 1.46 1.45 2g35A12 LYS 30 HG3 -0.12 -0.05 -0.01 -0.04 1.46 1.24 2g35A12 LYS 30 HD2 -0.04 0.00 0.00 -0.04 1.69 1.61 2g35A12 LYS 30 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2g35A12 LYS 30 HE2 0.05 0.01 0.04 -0.04 2.99 3.04 2g35A12 LYS 30 HE3 -0.00 0.04 0.05 -0.04 2.99 3.03 2g35A12 GLU 31 H -0.15 -0.07 -0.39 -0.55 8.60 7.45 2g35A12 GLU 31 HA -0.02 0.20 0.74 -0.75 4.29 4.46 2g35A12 GLU 31 HB2 -0.04 -0.01 -0.03 -0.04 2.09 1.97 2g35A12 GLU 31 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.07 2g35A12 GLU 31 HG2 -0.01 0.19 -0.08 -0.04 2.34 2.39 2g35A12 GLU 31 HG3 -0.04 -0.08 -0.37 -0.04 2.34 1.81 2g35A12 CYS 32 H -0.08 0.15 -0.08 -0.55 8.50 7.94 2g35A12 CYS 32 HA 0.09 0.00 0.53 -0.75 4.58 4.45 2g35A12 CYS 32 HB2 0.02 -0.02 0.01 -0.04 2.97 2.94 2g35A12 CYS 32 HB3 0.04 0.03 0.17 -0.04 2.97 3.17 2g35A12 VAL 33 H 0.19 0.39 0.20 -0.55 8.24 8.48 2g35A12 VAL 33 HA 0.08 0.16 1.04 -0.75 4.13 4.66 2g35A12 VAL 33 HB 0.53 -0.07 0.05 -0.04 2.12 2.59 2g35A12 VAL 33 HG13 0.27 0.02 -0.22 -0.04 0.97 0.99 2g35A12 VAL 33 HG23 0.20 -0.01 -0.15 -0.04 0.95 0.94 2g35A12 MET 34 H 0.03 1.35 0.44 -0.55 8.47 9.75 2g35A12 MET 34 HA -0.17 0.15 1.03 -0.75 4.52 4.79 2g35A12 MET 34 HB2 0.04 -0.14 0.05 -0.04 2.15 2.05 2g35A12 MET 34 HB3 -0.04 0.05 0.04 -0.04 2.03 2.04 2g35A12 MET 34 HG2 -0.03 -0.04 -0.27 -0.04 2.63 2.25 2g35A12 MET 34 HG3 0.01 0.10 -0.10 -0.04 2.56 2.54 2g35A12 MET 34 HE3 -0.02 -0.00 -0.09 -0.04 2.10 1.95 2g35A12 ARG 35 H -0.30 1.28 0.48 -0.55 8.46 9.37 2g35A12 ARG 35 HA -0.09 0.15 0.81 -0.75 4.34 4.45 2g35A12 ARG 35 HB2 -0.36 -0.12 0.25 -0.04 1.90 1.63 2g35A12 ARG 35 HB3 -0.17 0.00 -0.01 -0.04 1.80 1.58 2g35A12 ARG 35 HG2 -0.49 0.04 -0.15 -0.04 1.67 1.03 2g35A12 ARG 35 HG3 -1.33 0.00 -0.24 -0.04 1.67 0.06 2g35A12 ARG 35 HD2 -0.15 0.02 -0.10 -0.04 3.22 2.95 2g35A12 ARG 35 HD3 -0.77 0.02 -0.12 -0.04 3.22 2.30 2g35A12 VAL 36 H 0.03 0.72 0.38 -0.55 8.24 8.82 2g35A12 VAL 36 HA -0.03 0.27 1.02 -0.75 4.13 4.63 2g35A12 VAL 36 HB 0.06 -0.08 -0.14 -0.04 2.12 1.91 2g35A12 VAL 36 HG13 -0.07 0.06 -0.45 -0.04 0.97 0.46 2g35A12 VAL 36 HG23 0.05 -0.04 -0.48 -0.04 0.95 0.45 2g35A12 ASP 37 H -0.02 0.52 0.21 -0.55 8.40 8.56 2g35A12 ASP 37 HA 0.02 0.12 0.59 -0.75 4.63 4.61 2g35A12 ASP 37 HB2 -0.01 0.16 0.14 -0.04 2.71 2.97 2g35A12 ASP 37 HB3 -0.02 -0.23 0.11 -0.04 2.70 2.53 2g35A12 GLU 38 H 0.01 0.32 0.24 -0.55 8.60 8.63 2g35A12 GLU 38 HA -0.02 0.18 0.55 -0.75 4.29 4.25 2g35A12 GLU 38 HB2 0.03 -0.06 -0.30 -0.04 2.09 1.71 2g35A12 GLU 38 HB3 0.01 0.08 -0.15 -0.04 1.99 1.89 2g35A12 GLU 38 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 2g35A12 GLU 38 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.20 2g35A12 LYS 39 H -0.00 -0.05 -0.03 -0.55 8.42 7.79 2g35A12 LYS 39 HA -0.01 0.17 0.51 -0.75 4.32 4.24 2g35A12 LYS 39 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 2g35A12 LYS 39 HB3 -0.00 -0.11 0.13 -0.04 1.79 1.76 2g35A12 LYS 39 HG2 -0.01 0.04 -0.23 -0.04 1.46 1.22 2g35A12 LYS 39 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 2g35A12 LYS 39 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2g35A12 LYS 39 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2g35A12 LYS 39 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2g35A12 LYS 39 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2g35A12 THR 40 H -0.02 -0.06 -0.10 -0.55 8.28 7.55 2g35A12 THR 40 HA -0.03 0.26 0.69 -0.75 4.39 4.56 2g35A12 THR 40 HB -0.03 -0.10 0.01 -0.04 4.32 4.17 2g35A12 THR 40 HG23 -0.02 0.03 0.05 -0.04 1.22 1.24 2g35A12 LYS 41 H -0.04 0.02 -0.53 -0.55 8.42 7.31 2g35A12 LYS 41 HA -0.10 0.15 0.26 -0.75 4.32 3.88 2g35A12 LYS 41 HB2 -0.09 0.17 -0.19 -0.04 1.87 1.72 2g35A12 LYS 41 HB3 -0.16 -0.06 0.09 -0.04 1.79 1.62 2g35A12 LYS 41 HG2 -0.09 0.01 -0.10 -0.04 1.46 1.24 2g35A12 LYS 41 HG3 -0.06 0.02 -0.53 -0.04 1.46 0.85 2g35A12 LYS 41 HD2 -0.13 -0.04 -0.06 -0.04 1.69 1.41 2g35A12 LYS 41 HD3 -0.08 0.00 -0.07 -0.04 1.68 1.49 2g35A12 LYS 41 HE2 -0.07 0.01 -0.12 -0.04 2.99 2.77 2g35A12 LYS 41 HE3 -0.06 -0.04 -0.06 -0.04 2.99 2.78 2g35A12 GLU 42 H -0.04 -0.20 -0.77 -0.55 8.60 7.03 2g35A12 GLU 42 HA -0.05 0.19 0.76 -0.75 4.29 4.44 2g35A12 GLU 42 HB2 -0.03 0.01 -0.04 -0.04 2.09 1.98 2g35A12 GLU 42 HB3 -0.03 0.01 -0.13 -0.04 1.99 1.80 2g35A12 GLU 42 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 2g35A12 GLU 42 HG3 -0.03 -0.06 0.10 -0.04 2.34 2.31 2g35A12 VAL 43 H -0.03 0.14 0.14 -0.55 8.24 7.94 2g35A12 VAL 43 HA -0.05 0.18 0.68 -0.75 4.13 4.19 2g35A12 VAL 43 HB -0.04 -0.03 0.17 -0.04 2.12 2.19 2g35A12 VAL 43 HG13 -0.08 0.00 -0.11 -0.04 0.97 0.74 2g35A12 VAL 43 HG23 -0.01 0.01 0.01 -0.04 0.95 0.91 2g35A12 ILE 44 H -0.09 1.03 0.52 -0.55 8.25 9.16 2g35A12 ILE 44 HA -0.06 0.15 0.81 -0.75 4.18 4.32 2g35A12 ILE 44 HB -0.08 -0.02 -0.03 -0.04 1.89 1.71 2g35A12 ILE 44 HG12 -0.04 0.01 -0.02 -0.04 1.49 1.40 2g35A12 ILE 44 HG13 -0.02 -0.06 -0.04 -0.04 1.21 1.05 2g35A12 ILE 44 HG23 -0.04 -0.00 0.03 -0.04 0.93 0.88 2g35A12 ILE 44 HD13 -0.03 0.00 -0.32 -0.04 0.88 0.49 2g35A12 GLN 45 H -0.20 0.29 0.33 -0.55 8.47 8.34 2g35A12 GLN 45 HA -0.23 0.12 0.48 -0.75 4.36 3.97 2g35A12 GLN 45 HB2 -0.25 0.09 -0.36 -0.04 2.15 1.58 2g35A12 GLN 45 HB3 -0.68 -0.05 -0.08 -0.04 2.02 1.16 2g35A12 GLN 45 HG2 -0.36 -0.00 0.03 -0.04 2.40 2.02 2g35A12 GLN 45 HG3 -0.38 -0.17 0.24 -0.04 2.39 2.04 2g35A12 GLN 45 HE21 -0.10 -0.02 0.10 -0.04 6.97 6.90 2g35A12 GLN 45 HE22 -0.06 -0.01 0.07 -0.04 7.69 7.66 2g35A12 GLU 46 H -0.43 0.26 0.23 -0.55 8.60 8.11 2g35A12 GLU 46 HA -0.41 0.29 0.99 -0.75 4.29 4.41 2g35A12 GLU 46 HB2 -0.16 -0.03 -0.03 -0.04 2.09 1.84 2g35A12 GLU 46 HB3 -0.11 0.02 -0.04 -0.04 1.99 1.82 2g35A12 GLU 46 HG2 -0.10 0.01 -0.03 -0.04 2.34 2.17 2g35A12 GLU 46 HG3 -0.16 0.04 -0.31 -0.04 2.34 1.87 2g35A12 TRP 47 H -0.03 0.47 0.32 -0.55 7.97 8.19 2g35A12 TRP 47 HA -0.16 0.16 0.83 -0.75 4.62 4.69 2g35A12 TRP 47 HB2 0.09 -0.05 0.02 -0.04 3.23 3.24 2g35A12 TRP 47 HB3 -0.07 0.05 -0.01 -0.04 3.23 3.16 2g35A12 TRP 47 HD1 -0.44 0.01 0.14 -0.04 7.22 6.89 2g35A12 TRP 47 HE1 -0.32 0.00 -0.03 -0.04 10.20 9.81 2g35A12 TRP 47 HE3 0.17 -0.03 -0.17 -0.04 7.59 7.52 2g35A12 TRP 47 HZ2 -0.32 0.03 -0.09 -0.04 7.44 7.02 2g35A12 TRP 47 HZ3 -0.21 0.00 -0.17 -0.04 7.13 6.71 2g35A12 TRP 47 HH2 -1.91 0.01 -0.12 -0.04 7.19 5.13 2g35A12 SER 48 H 0.16 0.17 0.16 -0.55 8.46 8.40 2g35A12 SER 48 HA 0.10 0.27 0.81 -0.75 4.49 4.91 2g35A12 SER 48 HB2 0.10 0.01 0.16 -0.04 3.95 4.17 2g35A12 SER 48 HB3 0.08 -0.07 0.06 -0.04 3.93 3.97 2g35A12 LEU 49 H 0.09 0.64 0.11 -0.55 8.37 8.67 2g35A12 LEU 49 HA 0.15 0.06 0.32 -0.75 4.35 4.13 2g35A12 LEU 49 HB2 0.05 0.01 -0.18 -0.04 1.64 1.49 2g35A12 LEU 49 HB3 0.08 0.08 -0.15 -0.04 1.64 1.60 2g35A12 LEU 49 HG 0.06 -0.09 -0.25 -0.04 1.64 1.32 2g35A12 LEU 49 HD13 -0.02 -0.02 -0.35 -0.04 0.93 0.50 2g35A12 LEU 49 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 2g35A12 THR 50 H 0.09 0.07 -0.20 -0.55 8.28 7.69 2g35A12 THR 50 HA 0.09 0.19 0.50 -0.75 4.39 4.42 2g35A12 THR 50 HB 0.07 -0.01 -0.04 -0.04 4.32 4.30 2g35A12 THR 50 HG23 0.06 0.02 0.07 -0.04 1.22 1.33 2g35A12 ASN 51 H 0.16 0.21 -0.73 -0.55 8.53 7.63 2g35A12 ASN 51 HA 0.13 0.18 0.66 -0.75 4.76 4.97 2g35A12 ASN 51 HB2 0.20 0.07 0.11 -0.04 2.88 3.22 2g35A12 ASN 51 HB3 0.20 -0.02 0.13 -0.04 2.79 3.05 2g35A12 ASN 51 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 2g35A12 ASN 51 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 2g35A12 ILE 52 H 0.18 0.21 -0.36 -0.55 8.25 7.73 2g35A12 ILE 52 HA -0.14 0.00 0.52 -0.75 4.18 3.81 2g35A12 ILE 52 HB 0.15 0.15 0.08 -0.04 1.89 2.24 2g35A12 ILE 52 HG12 -0.21 -0.08 -0.12 -0.04 1.49 1.04 2g35A12 ILE 52 HG13 0.26 0.08 -0.04 -0.04 1.21 1.46 2g35A12 ILE 52 HG23 0.15 -0.04 -0.23 -0.04 0.93 0.77 2g35A12 ILE 52 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.83 2g35A12 LYS 53 H -0.06 0.98 0.52 -0.55 8.42 9.30 2g35A12 LYS 53 HA 0.03 0.13 0.56 -0.75 4.32 4.28 2g35A12 LYS 53 HB2 0.03 0.02 -0.08 -0.04 1.87 1.80 2g35A12 LYS 53 HB3 -0.01 -0.12 0.10 -0.04 1.79 1.73 2g35A12 LYS 53 HG2 -0.04 -0.02 -0.26 -0.04 1.46 1.10 2g35A12 LYS 53 HG3 -0.00 0.04 -0.00 -0.04 1.46 1.45 2g35A12 LYS 53 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 2g35A12 LYS 53 HD3 0.04 -0.10 -0.08 -0.04 1.68 1.50 2g35A12 LYS 53 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 2g35A12 LYS 53 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 2g35A12 ARG 54 H -0.04 0.17 0.28 -0.55 8.46 8.32 2g35A12 ARG 54 HA -0.30 0.14 0.43 -0.75 4.34 3.86 2g35A12 ARG 54 HB2 -0.40 0.00 0.12 -0.04 1.90 1.59 2g35A12 ARG 54 HB3 -0.26 0.19 0.02 -0.04 1.80 1.71 2g35A12 ARG 54 HG2 -0.13 0.04 -0.16 -0.04 1.67 1.39 2g35A12 ARG 54 HG3 -0.09 -0.16 -0.16 -0.04 1.67 1.23 2g35A12 ARG 54 HD2 -0.19 0.00 -0.49 -0.04 3.22 2.50 2g35A12 ARG 54 HD3 -0.21 0.05 -0.15 -0.04 3.22 2.87 2g35A12 TRP 55 H -0.87 0.26 0.21 -0.55 7.97 7.02 2g35A12 TRP 55 HA -0.22 0.18 0.83 -0.75 4.62 4.66 2g35A12 TRP 55 HB2 -0.15 0.06 0.11 -0.04 3.23 3.21 2g35A12 TRP 55 HB3 -0.09 -0.07 -0.09 -0.04 3.23 2.94 2g35A12 TRP 55 HD1 0.19 -0.07 -0.32 -0.04 7.22 6.97 2g35A12 TRP 55 HE1 0.05 0.01 -0.02 -0.04 10.20 10.20 2g35A12 TRP 55 HE3 -0.02 -0.06 -0.32 -0.04 7.59 7.15 2g35A12 TRP 55 HZ2 0.02 0.03 0.02 -0.04 7.44 7.47 2g35A12 TRP 55 HZ3 0.01 0.11 -0.14 -0.04 7.13 7.07 2g35A12 TRP 55 HH2 0.02 0.04 -0.02 -0.04 7.19 7.19 2g35A12 ALA 56 H 0.02 0.50 0.28 -0.55 8.40 8.66 2g35A12 ALA 56 HA 0.05 0.13 0.78 -0.75 4.34 4.55 2g35A12 ALA 56 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.27 2g35A12 ALA 57 H 0.24 0.19 0.07 -0.55 8.40 8.36 2g35A12 ALA 57 HA 0.36 0.10 0.95 -0.75 4.34 5.00 2g35A12 ALA 57 HB3 0.21 -0.01 -0.14 -0.04 1.41 1.43 2g35A12 SER 58 H 0.13 0.77 0.42 -0.55 8.46 9.23 2g35A12 SER 58 HA 0.05 0.18 0.70 -0.75 4.49 4.66 2g35A12 SER 58 HB2 0.04 0.09 0.15 -0.04 3.95 4.20 2g35A12 SER 58 HB3 0.03 -0.24 0.13 -0.04 3.93 3.81 2g35A12 PRO 59 HA 0.03 0.08 0.36 -0.51 4.44 4.39 2g35A12 PRO 59 HB2 0.02 0.04 0.04 -0.04 2.28 2.33 2g35A12 PRO 59 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 2g35A12 PRO 59 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 2g35A12 PRO 59 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 2g35A12 PRO 59 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 2g35A12 PRO 59 HD3 0.03 0.20 0.23 -0.04 3.65 4.06 2g35A12 LYS 60 H 0.04 -0.23 -0.85 -0.55 8.42 6.83 2g35A12 LYS 60 HA 0.04 0.17 0.79 -0.75 4.32 4.57 2g35A12 LYS 60 HB2 0.03 -0.03 -0.01 -0.04 1.87 1.82 2g35A12 LYS 60 HB3 0.02 0.04 -0.18 -0.04 1.79 1.63 2g35A12 LYS 60 HG2 0.03 -0.19 0.04 -0.04 1.46 1.30 2g35A12 LYS 60 HG3 0.02 0.01 -0.18 -0.04 1.46 1.27 2g35A12 LYS 60 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2g35A12 LYS 60 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 2g35A12 LYS 60 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.84 2g35A12 LYS 60 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2g35A12 SER 61 H 0.05 -0.14 0.11 -0.55 8.46 7.94 2g35A12 SER 61 HA 0.08 -0.00 1.18 -0.75 4.49 4.99 2g35A12 SER 61 HB2 0.02 0.00 -0.03 -0.04 3.95 3.90 2g35A12 SER 61 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 2g35A12 PHE 62 H 0.11 0.61 0.38 -0.55 8.34 8.89 2g35A12 PHE 62 HA 0.03 0.29 0.98 -0.75 4.62 5.17 2g35A12 PHE 62 HB2 0.00 -0.01 0.06 -0.04 3.15 3.16 2g35A12 PHE 62 HB3 0.00 -0.04 -0.03 -0.04 3.06 2.95 2g35A12 PHE 62 HD2 0.04 -0.01 -0.16 -0.04 7.28 7.11 2g35A12 PHE 62 HE2 -0.12 -0.02 -0.19 -0.04 7.38 7.02 2g35A12 PHE 62 HZ -0.22 0.00 -0.21 -0.04 7.32 6.85 2g35A12 THR 63 H -0.48 0.40 0.32 -0.55 8.28 7.97 2g35A12 THR 63 HA -0.45 0.32 1.08 -0.75 4.39 4.58 2g35A12 THR 63 HB -0.18 -0.08 -0.13 -0.04 4.32 3.88 2g35A12 THR 63 HG23 -0.20 -0.01 -0.08 -0.04 1.22 0.89 2g35A12 LEU 64 H -0.24 0.53 0.36 -0.55 8.37 8.48 2g35A12 LEU 64 HA -0.11 0.22 1.04 -0.75 4.35 4.74 2g35A12 LEU 64 HB2 -0.63 -0.02 -0.05 -0.04 1.64 0.90 2g35A12 LEU 64 HB3 -0.14 0.03 -0.01 -0.04 1.64 1.48 2g35A12 LEU 64 HG -0.10 0.07 0.17 -0.04 1.64 1.75 2g35A12 LEU 64 HD13 -0.10 0.00 -0.11 -0.04 0.93 0.68 2g35A12 LEU 64 HD23 -0.12 -0.03 -0.21 -0.04 0.89 0.49 2g35A12 ASP 65 H -0.22 0.42 0.31 -0.55 8.40 8.36 2g35A12 ASP 65 HA -0.01 0.10 0.94 -0.75 4.63 4.90 2g35A12 ASP 65 HB2 0.01 0.07 -0.11 -0.04 2.71 2.64 2g35A12 ASP 65 HB3 -0.04 -0.06 0.22 -0.04 2.70 2.77 2g35A12 PHE 66 H -0.08 0.25 0.12 -0.55 8.34 8.08 2g35A12 PHE 66 HA -0.05 0.42 0.88 -0.75 4.62 5.12 2g35A12 PHE 66 HB2 -0.17 -0.05 0.08 -0.04 3.15 2.97 2g35A12 PHE 66 HB3 -0.12 0.07 0.16 -0.04 3.06 3.13 2g35A12 PHE 66 HD2 -0.30 0.15 -0.18 -0.04 7.28 6.91 2g35A12 PHE 66 HE2 -1.00 0.04 -0.15 -0.04 7.38 6.24 2g35A12 PHE 66 HZ -0.74 -0.00 -0.13 -0.04 7.32 6.40 2g35A12 GLY 67 H 0.05 -0.00 -0.20 -0.55 8.43 7.73 2g35A12 GLY 67 HA2 0.06 0.02 0.22 -0.51 4.01 3.80 2g35A12 GLY 67 HA3 0.06 0.22 0.52 -0.51 4.01 4.30 2g35A12 ASP 68 H 0.06 -0.02 -0.53 -0.55 8.40 7.36 2g35A12 ASP 68 HA 0.03 0.12 0.48 -0.75 4.63 4.50 2g35A12 ASP 68 HB2 -0.02 -0.20 0.11 -0.04 2.71 2.56 2g35A12 ASP 68 HB3 0.01 0.11 0.05 -0.04 2.70 2.82 2g35A12 TYR 69 H 0.10 0.43 0.24 -0.55 8.29 8.51 2g35A12 TYR 69 HA -0.17 0.03 0.27 -0.75 4.56 3.94 2g35A12 TYR 69 HB2 -0.05 0.05 0.12 -0.04 3.06 3.13 2g35A12 TYR 69 HB3 -0.04 -0.06 0.13 -0.04 2.98 2.97 2g35A12 TYR 69 HD2 -0.05 -0.03 -0.08 -0.04 7.15 6.95 2g35A12 TYR 69 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.76 2g35A12 GLN 70 H 0.07 0.01 -0.26 -0.55 8.47 7.73 2g35A12 GLN 70 HA -0.12 0.09 0.37 -0.75 4.36 3.94 2g35A12 GLN 70 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 2g35A12 GLN 70 HB3 0.01 -0.12 0.12 -0.04 2.02 1.98 2g35A12 GLN 70 HG2 -0.02 0.01 -0.17 -0.04 2.40 2.19 2g35A12 GLN 70 HG3 -0.02 0.04 -0.09 -0.04 2.39 2.28 2g35A12 GLN 70 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 2g35A12 GLN 70 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2g35A12 ASP 71 H -0.04 -0.03 -0.05 -0.55 8.40 7.73 2g35A12 ASP 71 HA -0.03 0.01 0.38 -0.75 4.63 4.23 2g35A12 ASP 71 HB2 -0.01 -0.10 0.13 -0.04 2.71 2.69 2g35A12 ASP 71 HB3 -0.02 0.06 0.06 -0.04 2.70 2.75 2g35A12 GLY 72 H -0.17 0.46 -0.51 -0.55 8.43 7.66 2g35A12 GLY 72 HA2 -0.48 -0.05 0.24 -0.51 4.01 3.21 2g35A12 GLY 72 HA3 -0.24 0.11 0.53 -0.51 4.01 3.90 2g35A12 TYR 73 H -0.48 0.06 0.11 -0.55 8.29 7.44 2g35A12 TYR 73 HA -0.05 -0.04 0.54 -0.75 4.56 4.25 2g35A12 TYR 73 HB2 -0.06 -0.00 -0.03 -0.04 3.06 2.92 2g35A12 TYR 73 HB3 -0.10 0.10 0.10 -0.04 2.98 3.04 2g35A12 TYR 73 HD2 -0.07 -0.02 0.02 -0.04 7.15 7.04 2g35A12 TYR 73 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 2g35A12 TYR 74 H 0.09 0.44 0.22 -0.55 8.29 8.49 2g35A12 TYR 74 HA 0.04 0.20 0.87 -0.75 4.56 4.91 2g35A12 TYR 74 HB2 -0.09 0.07 -0.10 -0.04 3.06 2.90 2g35A12 TYR 74 HB3 -0.19 -0.11 0.18 -0.04 2.98 2.82 2g35A12 TYR 74 HD2 0.15 -0.00 -0.05 -0.04 7.15 7.21 2g35A12 TYR 74 HE2 0.31 -0.01 -0.12 -0.04 6.85 6.99 2g35A12 SER 75 H -0.24 0.25 0.12 -0.55 8.46 8.04 2g35A12 SER 75 HA -0.23 0.24 1.08 -0.75 4.49 4.83 2g35A12 SER 75 HB2 -0.10 -0.05 -0.11 -0.04 3.95 3.65 2g35A12 SER 75 HB3 -0.10 0.02 0.00 -0.04 3.93 3.81 2g35A12 VAL 76 H -0.09 0.49 0.35 -0.55 8.24 8.45 2g35A12 VAL 76 HA -0.07 0.10 0.72 -0.75 4.13 4.13 2g35A12 VAL 76 HB 0.03 0.12 0.02 -0.04 2.12 2.26 2g35A12 VAL 76 HG13 -0.28 -0.01 -0.28 -0.04 0.97 0.36 2g35A12 VAL 76 HG23 0.14 0.01 -0.16 -0.04 0.95 0.90 2g35A12 GLN 77 H 0.03 0.74 0.36 -0.55 8.47 9.04 2g35A12 GLN 77 HA 0.04 0.04 0.71 -0.75 4.36 4.40 2g35A12 GLN 77 HB2 0.04 -0.05 0.25 -0.04 2.15 2.35 2g35A12 GLN 77 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 2g35A12 GLN 77 HG2 0.02 0.00 -0.05 -0.04 2.40 2.34 2g35A12 GLN 77 HG3 0.01 0.00 -0.04 -0.04 2.39 2.33 2g35A12 GLN 77 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 2g35A12 GLN 77 HE22 0.02 0.03 -0.06 -0.04 7.69 7.63 2g35A12 THR 78 H 0.07 0.85 0.68 -0.55 8.28 9.34 2g35A12 THR 78 HA 0.09 0.09 0.79 -0.75 4.39 4.61 2g35A12 THR 78 HB 0.06 -0.11 -0.17 -0.04 4.32 4.06 2g35A12 THR 78 HG23 0.18 0.08 -0.35 -0.04 1.22 1.09 2g35A12 THR 79 H 0.07 0.21 0.15 -0.55 8.28 8.16 2g35A12 THR 79 HA 0.04 0.24 0.58 -0.75 4.39 4.50 2g35A12 THR 79 HB 0.05 -0.04 0.12 -0.04 4.32 4.41 2g35A12 THR 79 HG23 0.03 0.02 0.06 -0.04 1.22 1.28 2g35A12 GLU 80 H 0.06 0.07 -0.23 -0.55 8.60 7.96 2g35A12 GLU 80 HA 0.03 0.24 0.77 -0.75 4.29 4.57 2g35A12 GLU 80 HB2 0.14 0.04 0.04 -0.04 2.09 2.27 2g35A12 GLU 80 HB3 0.08 -0.10 0.19 -0.04 1.99 2.12 2g35A12 GLU 80 HG2 0.05 0.11 -0.10 -0.04 2.34 2.36 2g35A12 GLU 80 HG3 0.08 -0.02 -0.07 -0.04 2.34 2.29 2g35A12 GLY 81 H 0.02 0.48 -0.78 -0.55 8.43 7.60 2g35A12 GLY 81 HA2 -0.15 -0.02 0.13 -0.51 4.01 3.47 2g35A12 GLY 81 HA3 0.07 0.28 0.09 -0.51 4.01 3.94 2g35A12 GLU 82 H -0.02 0.04 -0.98 -0.55 8.60 7.09 2g35A12 GLU 82 HA -0.00 0.13 0.47 -0.75 4.29 4.13 2g35A12 GLU 82 HB2 0.02 0.09 -0.03 -0.04 2.09 2.13 2g35A12 GLU 82 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 2g35A12 GLU 82 HG2 -0.01 -0.02 -0.26 -0.04 2.34 2.00 2g35A12 GLU 82 HG3 0.01 -0.00 -0.10 -0.04 2.34 2.20 2g35A12 GLN 83 H -0.05 0.15 0.03 -0.55 8.47 8.05 2g35A12 GLN 83 HA -0.07 0.05 0.39 -0.75 4.36 3.99 2g35A12 GLN 83 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 2g35A12 GLN 83 HB3 0.06 0.03 0.05 -0.04 2.02 2.12 2g35A12 GLN 83 HG2 0.01 0.04 0.06 -0.04 2.40 2.48 2g35A12 GLN 83 HG3 0.01 -0.07 0.16 -0.04 2.39 2.45 2g35A12 GLN 83 HE21 0.03 0.01 0.05 -0.04 6.97 7.02 2g35A12 GLN 83 HE22 0.05 0.03 0.02 -0.04 7.69 7.74 2g35A12 ILE 84 H -0.35 0.52 -0.28 -0.55 8.25 7.59 2g35A12 ILE 84 HA -0.86 0.04 0.29 -0.75 4.18 2.90 2g35A12 ILE 84 HB -1.07 0.12 -0.12 -0.04 1.89 0.78 2g35A12 ILE 84 HG12 -1.50 0.02 -0.09 -0.04 1.49 -0.13 2g35A12 ILE 84 HG13 -0.45 0.13 -0.18 -0.04 1.21 0.67 2g35A12 ILE 84 HG23 -0.95 0.00 -0.13 -0.04 0.93 -0.18 2g35A12 ILE 84 HD13 -0.24 -0.01 -0.20 -0.04 0.88 0.38 2g35A12 ALA 85 H -0.41 0.33 -0.70 -0.55 8.40 7.07 2g35A12 ALA 85 HA -0.66 0.02 0.56 -0.75 4.34 3.51 2g35A12 ALA 85 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2g35A12 GLN 86 H -0.19 0.42 -0.08 -0.55 8.47 8.07 2g35A12 GLN 86 HA -0.06 0.09 0.56 -0.75 4.36 4.19 2g35A12 GLN 86 HB2 -0.05 0.00 -0.00 -0.04 2.15 2.06 2g35A12 GLN 86 HB3 -0.07 0.00 0.11 -0.04 2.02 2.02 2g35A12 GLN 86 HG2 -0.05 0.00 -0.04 -0.04 2.40 2.26 2g35A12 GLN 86 HG3 -0.02 0.00 -0.00 -0.04 2.39 2.34 2g35A12 GLN 86 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.89 2g35A12 GLN 86 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 2g35A12 LEU 87 H -0.19 0.86 0.06 -0.55 8.37 8.55 2g35A12 LEU 87 HA -0.17 0.08 0.45 -0.75 4.35 3.96 2g35A12 LEU 87 HB2 -0.03 -0.03 0.04 -0.04 1.64 1.59 2g35A12 LEU 87 HB3 -0.16 0.04 0.07 -0.04 1.64 1.55 2g35A12 LEU 87 HG 0.17 0.02 -0.27 -0.04 1.64 1.51 2g35A12 LEU 87 HD13 -0.19 -0.01 0.03 -0.04 0.93 0.72 2g35A12 LEU 87 HD23 0.23 -0.00 -0.02 -0.04 0.89 1.06 2g35A12 ILE 88 H -0.27 0.35 -0.28 -0.55 8.25 7.50 2g35A12 ILE 88 HA 0.03 0.07 0.43 -0.75 4.18 3.96 2g35A12 ILE 88 HB -0.54 0.09 0.19 -0.04 1.89 1.59 2g35A12 ILE 88 HG12 -0.08 -0.06 -0.02 -0.04 1.49 1.28 2g35A12 ILE 88 HG13 -0.23 0.00 0.06 -0.04 1.21 1.00 2g35A12 ILE 88 HG23 -0.46 -0.01 -0.16 -0.04 0.93 0.26 2g35A12 ILE 88 HD13 -0.21 -0.02 -0.09 -0.04 0.88 0.52 2g35A12 ALA 89 H -0.31 0.45 -0.30 -0.55 8.40 7.70 2g35A12 ALA 89 HA -0.03 0.00 0.37 -0.75 4.34 3.92 2g35A12 ALA 89 HB3 0.10 -0.00 0.15 -0.04 1.41 1.62 2g35A12 GLY 90 H -0.13 0.16 -1.09 -0.55 8.43 6.82 2g35A12 GLY 90 HA2 -0.06 0.07 0.62 -0.51 4.01 4.12 2g35A12 GLY 90 HA3 -0.19 0.08 0.28 -0.51 4.01 3.68 2g35A12 TYR 91 H -0.03 0.43 -0.11 -0.55 8.29 8.03 2g35A12 TYR 91 HA -0.00 0.07 0.66 -0.75 4.56 4.54 2g35A12 TYR 91 HB2 -0.04 0.09 0.17 -0.04 3.06 3.24 2g35A12 TYR 91 HB3 -0.00 0.03 0.06 -0.04 2.98 3.03 2g35A12 TYR 91 HD2 -0.03 -0.02 0.01 -0.04 7.15 7.07 2g35A12 TYR 91 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.71 2g35A12 ILE 92 H 0.08 0.38 -0.20 -0.55 8.25 7.96 2g35A12 ILE 92 HA 0.10 0.06 0.43 -0.75 4.18 4.02 2g35A12 ILE 92 HB 0.12 0.10 0.03 -0.04 1.89 2.10 2g35A12 ILE 92 HG12 0.11 0.00 -0.03 -0.04 1.49 1.53 2g35A12 ILE 92 HG13 0.05 0.18 0.04 -0.04 1.21 1.44 2g35A12 ILE 92 HG23 0.14 -0.00 -0.02 -0.04 0.93 1.00 2g35A12 ILE 92 HD13 0.18 -0.01 -0.08 -0.04 0.88 0.93 2g35A12 ASP 93 H 0.05 0.24 -0.51 -0.55 8.40 7.64 2g35A12 ASP 93 HA 0.05 0.11 0.56 -0.75 4.63 4.60 2g35A12 ASP 93 HB2 0.02 0.13 0.07 -0.04 2.71 2.89 2g35A12 ASP 93 HB3 0.02 -0.03 0.04 -0.04 2.70 2.70 2g35A12 ILE 94 H 0.06 0.24 -0.37 -0.55 8.25 7.63 2g35A12 ILE 94 HA 0.04 0.10 0.64 -0.75 4.18 4.21 2g35A12 ILE 94 HB 0.13 0.12 0.16 -0.04 1.89 2.26 2g35A12 ILE 94 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 2g35A12 ILE 94 HG13 0.01 0.15 0.12 -0.04 1.21 1.45 2g35A12 ILE 94 HG23 0.06 -0.01 0.05 -0.04 0.93 0.99 2g35A12 ILE 94 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.85 2g35A12 ILE 95 H 0.08 0.30 -0.20 -0.55 8.25 7.88 2g35A12 ILE 95 HA 0.05 0.10 0.63 -0.75 4.18 4.20 2g35A12 ILE 95 HB 0.05 -0.04 0.05 -0.04 1.89 1.90 2g35A12 ILE 95 HG12 0.08 0.04 0.18 -0.04 1.49 1.74 2g35A12 ILE 95 HG13 0.06 0.04 -0.03 -0.04 1.21 1.23 2g35A12 ILE 95 HG23 0.06 0.05 0.11 -0.04 0.93 1.11 2g35A12 ILE 95 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.87 2g35A12 LEU 96 H 0.05 0.25 -0.23 -0.55 8.37 7.90 2g35A12 LEU 96 HA 0.04 0.09 0.44 -0.75 4.35 4.17 2g35A12 LEU 96 HB2 0.05 0.11 0.13 -0.04 1.64 1.88 2g35A12 LEU 96 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 2g35A12 LEU 96 HG 0.05 -0.06 -0.03 -0.04 1.64 1.56 2g35A12 LEU 96 HD13 0.06 0.06 0.02 -0.04 0.93 1.02 2g35A12 LEU 96 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2g35A12 LYS 97 H 0.04 0.12 -0.57 -0.55 8.42 7.45 2g35A12 LYS 97 HA 0.02 0.04 0.38 -0.75 4.32 4.01 2g35A12 LYS 97 HB2 0.02 0.10 0.16 -0.04 1.87 2.11 2g35A12 LYS 97 HB3 0.03 0.03 0.15 -0.04 1.79 1.96 2g35A12 LYS 97 HG2 0.02 -0.04 0.00 -0.04 1.46 1.40 2g35A12 LYS 97 HG3 0.02 0.01 -0.29 -0.04 1.46 1.16 2g35A12 LYS 97 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.60 2g35A12 LYS 97 HD3 0.02 0.02 0.07 -0.04 1.68 1.75 2g35A12 LYS 97 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2g35A12 LYS 97 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 2g35A12 LYS 98 H 0.03 0.24 -0.24 -0.55 8.42 7.89 2g35A12 LYS 98 HA 0.02 0.07 0.45 -0.75 4.32 4.10 2g35A12 LYS 98 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 2g35A12 LYS 98 HB3 0.02 -0.02 0.04 -0.04 1.79 1.78 2g35A12 LYS 98 HG2 0.03 0.12 0.14 -0.04 1.46 1.70 2g35A12 LYS 98 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 2g35A12 LYS 98 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2g35A12 LYS 98 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.55 2g35A12 LYS 98 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2g35A12 LYS 98 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2g35A12 LYS 99 H 0.02 0.31 -0.15 -0.55 8.42 8.05 2g35A12 LYS 99 HA 0.02 -0.01 0.32 -0.75 4.32 3.89 2g35A12 LYS 99 HB2 0.03 0.03 0.09 -0.04 1.87 1.97 2g35A12 LYS 99 HB3 0.02 -0.07 0.11 -0.04 1.79 1.81 2g35A12 LYS 99 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 2g35A12 LYS 99 HG3 0.02 0.14 0.15 -0.04 1.46 1.74 2g35A12 LYS 99 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 2g35A12 LYS 99 HD3 0.03 -0.04 0.02 -0.04 1.68 1.64 2g35A12 LYS 99 HE2 0.02 0.00 0.03 -0.04 2.99 3.01 2g35A12 LYS 99 HE3 0.03 -0.06 0.01 -0.04 2.99 2.92 2g35A12 LYS 100 H 0.02 0.05 -1.49 -0.55 8.42 6.45 2g35A12 LYS 100 HA 0.02 -0.02 0.13 -0.75 4.32 3.69 2g35A12 LYS 100 HB2 0.01 -0.14 0.08 -0.04 1.87 1.78 2g35A12 LYS 100 HB3 0.02 0.18 0.13 -0.04 1.79 2.08 2g35A12 LYS 100 HG2 0.01 0.07 0.14 -0.04 1.46 1.63 2g35A12 LYS 100 HG3 0.01 0.10 0.00 -0.04 1.46 1.54 2g35A12 LYS 100 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 2g35A12 LYS 100 HD3 0.01 -0.07 0.04 -0.04 1.68 1.62 2g35A12 LYS 100 HE2 0.01 -0.01 0.03 -0.04 2.99 2.99 2g35A12 LYS 100 HE3 0.01 0.01 0.02 -0.04 2.99 2.99