============================================================================= 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 3 0.840 -0.908 -16.134 -13.007 -99.200 -91.000 HIS 19 0.900 0.106 8.239 -15.497 -99.200 -91.000 PHE 31 1.000 1.031 4.532 -3.268 -99.200 -91.000 PHE 46 1.000 -5.358 0.189 6.451 -99.200 -91.000 TYR 56 0.840 0.159 -2.735 6.158 -99.200 -91.000 TRP 83 1.040 10.466 -2.201 -5.049 -99.200 -91.000 TRP6 83 1.020 12.089 -2.728 -3.442 -99.200 -91.000 HIS 90 0.900 6.613 2.784 6.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kg2A12 GLY 1 HA2 0.02 -0.04 0.13 -0.51 4.01 3.61 2kg2A12 GLY 1 HA3 0.03 -0.04 0.11 -0.51 4.01 3.59 2kg2A12 SER 2 H 0.02 0.13 0.01 -0.55 8.46 8.07 2kg2A12 SER 2 HA 0.05 0.24 1.01 -0.75 4.49 5.03 2kg2A12 SER 2 HB2 0.02 0.05 -0.02 -0.04 3.95 3.96 2kg2A12 SER 2 HB3 0.02 0.02 -0.04 -0.04 3.93 3.89 2kg2A12 TYR 3 H 0.15 0.25 0.01 -0.55 8.29 8.14 2kg2A12 TYR 3 HA -0.00 0.04 0.75 -0.75 4.56 4.59 2kg2A12 TYR 3 HB2 -0.00 0.01 0.02 -0.04 3.06 3.04 2kg2A12 TYR 3 HB3 -0.01 0.05 0.09 -0.04 2.98 3.07 2kg2A12 TYR 3 HD2 -0.01 0.10 -0.33 -0.04 7.15 6.87 2kg2A12 TYR 3 HE2 -0.01 -0.14 -0.45 -0.04 6.85 6.21 2kg2A12 ILE 4 H -0.24 0.10 0.13 -0.55 8.25 7.69 2kg2A12 ILE 4 HA 0.03 0.14 0.58 -0.75 4.18 4.19 2kg2A12 ILE 4 HB -0.10 -0.01 0.12 -0.04 1.89 1.86 2kg2A12 ILE 4 HG12 -0.06 0.10 0.02 -0.04 1.49 1.50 2kg2A12 ILE 4 HG13 -0.04 -0.04 -0.00 -0.04 1.21 1.09 2kg2A12 ILE 4 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2kg2A12 ILE 4 HD13 -0.00 -0.00 -0.15 -0.04 0.88 0.68 2kg2A12 PRO 5 HA 0.06 0.07 0.27 -0.51 4.44 4.33 2kg2A12 PRO 5 HB2 0.11 -0.18 0.17 -0.04 2.28 2.34 2kg2A12 PRO 5 HB3 -0.00 0.06 0.04 -0.04 2.02 2.07 2kg2A12 PRO 5 HG2 -0.34 0.04 0.02 -0.04 2.03 1.71 2kg2A12 PRO 5 HG3 -0.17 0.09 0.07 -0.04 2.03 1.97 2kg2A12 PRO 5 HD2 -0.68 -0.02 0.15 -0.04 3.68 3.08 2kg2A12 PRO 5 HD3 -0.19 0.11 0.14 -0.04 3.65 3.67 2kg2A12 GLY 6 H 0.13 0.08 -0.04 -0.55 8.43 8.05 2kg2A12 GLY 6 HA2 0.06 0.15 0.24 -0.51 4.01 3.95 2kg2A12 GLY 6 HA3 0.04 0.05 0.39 -0.51 4.01 3.99 2kg2A12 GLN 7 H 0.21 0.11 0.04 -0.55 8.47 8.28 2kg2A12 GLN 7 HA 0.04 0.09 0.49 -0.75 4.36 4.22 2kg2A12 GLN 7 HB2 0.06 -0.15 0.16 -0.04 2.15 2.17 2kg2A12 GLN 7 HB3 0.11 0.01 0.16 -0.04 2.02 2.26 2kg2A12 GLN 7 HG2 0.04 0.20 -0.33 -0.04 2.40 2.26 2kg2A12 GLN 7 HG3 0.03 0.18 0.13 -0.04 2.39 2.68 2kg2A12 GLN 7 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 2kg2A12 GLN 7 HE22 0.02 0.11 -0.08 -0.04 7.69 7.70 2kg2A12 PRO 8 HA 0.00 0.17 0.67 -0.51 4.44 4.77 2kg2A12 PRO 8 HB2 0.00 -0.13 0.25 -0.04 2.28 2.36 2kg2A12 PRO 8 HB3 -0.00 0.10 0.12 -0.04 2.02 2.20 2kg2A12 PRO 8 HG2 0.01 -0.25 0.17 -0.04 2.03 1.92 2kg2A12 PRO 8 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 2kg2A12 PRO 8 HD2 0.02 0.29 0.09 -0.04 3.68 4.04 2kg2A12 PRO 8 HD3 0.01 0.29 0.23 -0.04 3.65 4.14 2kg2A12 VAL 9 H 0.01 -0.07 0.18 -0.55 8.24 7.80 2kg2A12 VAL 9 HA 0.01 0.25 0.81 -0.75 4.13 4.45 2kg2A12 VAL 9 HB 0.00 0.03 0.00 -0.04 2.12 2.11 2kg2A12 VAL 9 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 2kg2A12 VAL 9 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 2kg2A12 THR 10 H 0.00 0.03 0.21 -0.55 8.28 7.98 2kg2A12 THR 10 HA 0.00 0.12 0.43 -0.75 4.39 4.19 2kg2A12 THR 10 HB 0.00 -0.03 0.15 -0.04 4.32 4.40 2kg2A12 THR 10 HG23 0.00 -0.01 0.05 -0.04 1.22 1.22 2kg2A12 ALA 11 H 0.01 -0.11 -0.19 -0.55 8.40 7.55 2kg2A12 ALA 11 HA 0.00 0.52 1.00 -0.75 4.34 5.11 2kg2A12 ALA 11 HB3 0.01 -0.04 -0.12 -0.04 1.41 1.21 2kg2A12 VAL 12 H -0.00 0.31 0.20 -0.55 8.24 8.21 2kg2A12 VAL 12 HA 0.01 0.16 0.95 -0.75 4.13 4.50 2kg2A12 VAL 12 HB -0.01 0.00 0.09 -0.04 2.12 2.16 2kg2A12 VAL 12 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 2kg2A12 VAL 12 HG23 0.00 0.03 -0.17 -0.04 0.95 0.76 2kg2A12 VAL 13 H 0.01 0.18 0.13 -0.55 8.24 8.01 2kg2A12 VAL 13 HA -0.00 0.36 1.01 -0.75 4.13 4.74 2kg2A12 VAL 13 HB 0.02 -0.05 0.08 -0.04 2.12 2.13 2kg2A12 VAL 13 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 2kg2A12 VAL 13 HG23 0.03 -0.04 -0.23 -0.04 0.95 0.67 2kg2A12 GLN 14 H -0.02 0.75 0.35 -0.55 8.47 9.01 2kg2A12 GLN 14 HA -0.02 0.16 0.89 -0.75 4.36 4.64 2kg2A12 GLN 14 HB2 -0.03 0.06 0.05 -0.04 2.15 2.20 2kg2A12 GLN 14 HB3 -0.02 0.02 -0.20 -0.04 2.02 1.78 2kg2A12 GLN 14 HG2 -0.03 0.03 -0.11 -0.04 2.40 2.25 2kg2A12 GLN 14 HG3 -0.03 -0.03 0.03 -0.04 2.39 2.32 2kg2A12 GLN 14 HE21 -0.05 0.08 -0.11 -0.04 6.97 6.85 2kg2A12 GLN 14 HE22 -0.04 -0.02 -0.06 -0.04 7.69 7.54 2kg2A12 ARG 15 H -0.02 0.18 0.17 -0.55 8.46 8.23 2kg2A12 ARG 15 HA -0.02 0.22 1.01 -0.75 4.34 4.80 2kg2A12 ARG 15 HB2 -0.01 0.02 -0.01 -0.04 1.90 1.86 2kg2A12 ARG 15 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.67 2kg2A12 ARG 15 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.59 2kg2A12 ARG 15 HG3 -0.02 -0.02 0.11 -0.04 1.67 1.69 2kg2A12 ARG 15 HD2 -0.01 0.04 -0.55 -0.04 3.22 2.65 2kg2A12 ARG 15 HD3 -0.00 -0.01 -0.18 -0.04 3.22 2.98 2kg2A12 VAL 16 H -0.02 0.68 0.44 -0.55 8.24 8.79 2kg2A12 VAL 16 HA -0.04 0.28 0.85 -0.75 4.13 4.47 2kg2A12 VAL 16 HB -0.07 0.08 -0.32 -0.04 2.12 1.77 2kg2A12 VAL 16 HG13 -0.10 0.02 -0.09 -0.04 0.97 0.75 2kg2A12 VAL 16 HG23 -0.09 0.02 -0.20 -0.04 0.95 0.64 2kg2A12 GLU 17 H -0.04 0.24 0.09 -0.55 8.60 8.35 2kg2A12 GLU 17 HA 0.04 0.33 1.25 -0.75 4.29 5.16 2kg2A12 GLU 17 HB2 0.03 -0.02 -0.19 -0.04 2.09 1.87 2kg2A12 GLU 17 HB3 -0.00 0.01 0.11 -0.04 1.99 2.07 2kg2A12 GLU 17 HG2 0.18 -0.04 -0.26 -0.04 2.34 2.19 2kg2A12 GLU 17 HG3 0.11 0.09 -0.11 -0.04 2.34 2.39 2kg2A12 ILE 18 H 0.08 0.49 0.28 -0.55 8.25 8.55 2kg2A12 ILE 18 HA -0.00 0.18 0.97 -0.75 4.18 4.57 2kg2A12 ILE 18 HB 0.17 -0.05 0.12 -0.04 1.89 2.09 2kg2A12 ILE 18 HG12 0.28 0.07 0.05 -0.04 1.49 1.85 2kg2A12 ILE 18 HG13 0.06 0.02 -0.38 -0.04 1.21 0.87 2kg2A12 ILE 18 HG23 0.12 0.01 -0.07 -0.04 0.93 0.95 2kg2A12 ILE 18 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.63 2kg2A12 HIS 19 H 0.04 0.14 0.22 -0.55 8.41 8.27 2kg2A12 HIS 19 HA 0.02 0.08 0.86 -0.75 4.63 4.83 2kg2A12 HIS 19 HB2 0.02 -0.02 0.11 -0.04 3.26 3.34 2kg2A12 HIS 19 HB3 0.01 0.05 0.01 -0.04 3.20 3.24 2kg2A12 HIS 19 HD2 0.01 0.01 -0.01 -0.04 6.97 6.94 2kg2A12 HIS 19 HE1 0.01 0.00 -0.08 -0.04 7.75 7.64 2kg2A12 LYS 20 H 0.07 0.02 -0.10 -0.55 8.42 7.85 2kg2A12 LYS 20 HA 0.03 0.09 0.36 -0.75 4.32 4.05 2kg2A12 LYS 20 HB2 0.01 0.03 -0.07 -0.04 1.87 1.81 2kg2A12 LYS 20 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2kg2A12 LYS 20 HG2 0.00 -0.09 0.05 -0.04 1.46 1.38 2kg2A12 LYS 20 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2kg2A12 LYS 20 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 2kg2A12 LYS 20 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.60 2kg2A12 LYS 20 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.87 2kg2A12 LYS 20 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2kg2A12 LEU 21 H 0.02 0.32 0.26 -0.55 8.37 8.42 2kg2A12 LEU 21 HA 0.02 0.14 0.99 -0.75 4.35 4.75 2kg2A12 LEU 21 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 2kg2A12 LEU 21 HB3 0.02 0.25 0.23 -0.04 1.64 2.10 2kg2A12 LEU 21 HG 0.01 0.01 -0.39 -0.04 1.64 1.23 2kg2A12 LEU 21 HD13 0.02 -0.01 0.08 -0.04 0.93 0.98 2kg2A12 LEU 21 HD23 0.02 -0.06 -0.05 -0.04 0.89 0.76 2kg2A12 ARG 22 H 0.01 0.18 0.13 -0.55 8.46 8.23 2kg2A12 ARG 22 HA -0.00 0.28 1.01 -0.75 4.34 4.88 2kg2A12 ARG 22 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 2kg2A12 ARG 22 HB3 -0.00 0.10 -0.07 -0.04 1.80 1.78 2kg2A12 ARG 22 HG2 -0.00 0.06 -0.13 -0.04 1.67 1.55 2kg2A12 ARG 22 HG3 0.00 -0.04 -0.10 -0.04 1.67 1.49 2kg2A12 ARG 22 HD2 -0.00 0.04 -0.07 -0.04 3.22 3.15 2kg2A12 ARG 22 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2kg2A12 GLN 23 H -0.01 0.61 0.04 -0.55 8.47 8.57 2kg2A12 GLN 23 HA -0.00 0.18 0.94 -0.75 4.36 4.72 2kg2A12 GLN 23 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 2kg2A12 GLN 23 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 2kg2A12 GLN 23 HG2 -0.00 0.02 -0.46 -0.04 2.40 1.92 2kg2A12 GLN 23 HG3 -0.01 -0.05 -0.08 -0.04 2.39 2.21 2kg2A12 GLN 23 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2kg2A12 GLN 23 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 2kg2A12 GLY 24 H -0.00 0.24 -0.02 -0.55 8.43 8.10 2kg2A12 GLY 24 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 2kg2A12 GLY 24 HA3 -0.00 0.02 0.46 -0.51 4.01 3.98 2kg2A12 GLU 25 H -0.01 0.18 0.33 -0.55 8.60 8.56 2kg2A12 GLU 25 HA -0.01 0.23 0.88 -0.75 4.29 4.64 2kg2A12 GLU 25 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 2kg2A12 GLU 25 HB3 -0.01 0.01 0.15 -0.04 1.99 2.10 2kg2A12 GLU 25 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.31 2kg2A12 GLU 25 HG3 -0.01 -0.09 -0.14 -0.04 2.34 2.06 2kg2A12 ASN 26 H -0.01 0.36 -0.04 -0.55 8.53 8.29 2kg2A12 ASN 26 HA -0.02 0.20 0.67 -0.75 4.76 4.86 2kg2A12 ASN 26 HB2 -0.02 -0.02 -0.11 -0.04 2.88 2.69 2kg2A12 ASN 26 HB3 -0.03 0.05 0.04 -0.04 2.79 2.81 2kg2A12 ASN 26 HD21 -0.01 0.34 0.20 -0.04 7.03 7.51 2kg2A12 ASN 26 HD22 -0.01 -0.09 0.09 -0.04 7.74 7.69 2kg2A12 LEU 27 H -0.03 0.25 0.07 -0.55 8.37 8.12 2kg2A12 LEU 27 HA -0.02 0.22 1.03 -0.75 4.35 4.83 2kg2A12 LEU 27 HB2 -0.02 -0.02 -0.04 -0.04 1.64 1.52 2kg2A12 LEU 27 HB3 -0.03 -0.01 0.21 -0.04 1.64 1.77 2kg2A12 LEU 27 HG -0.02 0.11 0.00 -0.04 1.64 1.69 2kg2A12 LEU 27 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 2kg2A12 LEU 27 HD23 -0.00 -0.00 -0.20 -0.04 0.89 0.65 2kg2A12 ILE 28 H -0.02 0.74 0.36 -0.55 8.25 8.78 2kg2A12 ILE 28 HA -0.08 0.32 1.07 -0.75 4.18 4.75 2kg2A12 ILE 28 HB -0.04 -0.12 -0.01 -0.04 1.89 1.67 2kg2A12 ILE 28 HG12 -0.04 0.05 -0.35 -0.04 1.49 1.10 2kg2A12 ILE 28 HG13 -0.02 0.00 -0.12 -0.04 1.21 1.03 2kg2A12 ILE 28 HG23 -0.11 0.01 0.08 -0.04 0.93 0.87 2kg2A12 ILE 28 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.78 2kg2A12 LEU 29 H -0.17 0.35 0.22 -0.55 8.37 8.23 2kg2A12 LEU 29 HA 0.03 0.20 0.66 -0.75 4.35 4.49 2kg2A12 LEU 29 HB2 -0.52 -0.00 0.11 -0.04 1.64 1.19 2kg2A12 LEU 29 HB3 0.22 -0.10 0.17 -0.04 1.64 1.89 2kg2A12 LEU 29 HG -0.14 0.44 0.17 -0.04 1.64 2.07 2kg2A12 LEU 29 HD13 0.04 -0.05 0.04 -0.04 0.93 0.92 2kg2A12 LEU 29 HD23 0.03 -0.02 -0.20 -0.04 0.89 0.66 2kg2A12 GLY 30 H -0.06 0.08 -0.46 -0.55 8.43 7.45 2kg2A12 GLY 30 HA2 0.02 0.06 0.30 -0.51 4.01 3.87 2kg2A12 GLY 30 HA3 0.08 0.03 0.59 -0.51 4.01 4.19 2kg2A12 PHE 31 H 0.06 0.19 -0.64 -0.55 8.34 7.40 2kg2A12 PHE 31 HA 0.00 0.15 0.82 -0.75 4.62 4.84 2kg2A12 PHE 31 HB2 -0.01 0.14 0.25 -0.04 3.15 3.50 2kg2A12 PHE 31 HB3 -0.01 -0.15 0.10 -0.04 3.06 2.96 2kg2A12 PHE 31 HD2 -0.01 0.18 -0.01 -0.04 7.28 7.40 2kg2A12 PHE 31 HE2 0.00 0.00 -0.08 -0.04 7.38 7.26 2kg2A12 PHE 31 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 2kg2A12 SER 32 H 0.20 0.55 0.34 -0.55 8.46 9.01 2kg2A12 SER 32 HA -0.10 0.22 0.82 -0.75 4.49 4.68 2kg2A12 SER 32 HB2 0.05 0.01 0.20 -0.04 3.95 4.17 2kg2A12 SER 32 HB3 0.03 0.08 -0.05 -0.04 3.93 3.95 2kg2A12 ILE 33 H 0.00 0.29 0.23 -0.55 8.25 8.22 2kg2A12 ILE 33 HA 0.07 0.26 1.10 -0.75 4.18 4.86 2kg2A12 ILE 33 HB -0.14 -0.04 0.08 -0.04 1.89 1.74 2kg2A12 ILE 33 HG12 -0.42 0.01 -0.04 -0.04 1.49 1.00 2kg2A12 ILE 33 HG13 -0.77 -0.03 -0.40 -0.04 1.21 -0.02 2kg2A12 ILE 33 HG23 -0.02 0.02 -0.34 -0.04 0.93 0.55 2kg2A12 ILE 33 HD13 -0.47 0.01 -0.14 -0.04 0.88 0.23 2kg2A12 GLY 34 H -0.06 0.61 0.38 -0.55 8.43 8.81 2kg2A12 GLY 34 HA2 0.27 0.21 0.96 -0.51 4.01 4.94 2kg2A12 GLY 34 HA3 0.35 0.04 0.31 -0.51 4.01 4.21 2kg2A12 GLY 35 H -0.31 -0.03 0.21 -0.55 8.43 7.76 2kg2A12 GLY 35 HA2 -0.01 -0.12 0.30 -0.51 4.01 3.67 2kg2A12 GLY 35 HA3 0.12 0.31 0.98 -0.51 4.01 4.92 2kg2A12 GLY 36 H -0.01 -0.11 0.02 -0.55 8.43 7.78 2kg2A12 GLY 36 HA2 -0.12 0.35 0.46 -0.51 4.01 4.20 2kg2A12 GLY 36 HA3 -0.04 0.18 0.38 -0.51 4.01 4.02 2kg2A12 ILE 37 H 0.02 0.26 0.16 -0.55 8.25 8.14 2kg2A12 ILE 37 HA 0.04 0.21 0.42 -0.75 4.18 4.09 2kg2A12 ILE 37 HB 0.02 0.11 0.09 -0.04 1.89 2.08 2kg2A12 ILE 37 HG12 0.03 0.06 -0.39 -0.04 1.49 1.15 2kg2A12 ILE 37 HG13 0.02 0.08 -0.10 -0.04 1.21 1.16 2kg2A12 ILE 37 HG23 0.01 0.01 0.02 -0.04 0.93 0.94 2kg2A12 ILE 37 HD13 0.03 -0.11 -0.20 -0.04 0.88 0.56 2kg2A12 ASP 38 H 0.04 -0.15 -0.12 -0.55 8.40 7.62 2kg2A12 ASP 38 HA 0.03 0.23 0.44 -0.75 4.63 4.58 2kg2A12 ASP 38 HB2 0.04 0.11 0.16 -0.04 2.71 2.97 2kg2A12 ASP 38 HB3 0.04 -0.09 0.15 -0.04 2.70 2.76 2kg2A12 GLN 39 H 0.05 0.02 -0.81 -0.55 8.47 7.18 2kg2A12 GLN 39 HA 0.05 0.17 0.71 -0.75 4.36 4.53 2kg2A12 GLN 39 HB2 0.13 0.19 -0.24 -0.04 2.15 2.18 2kg2A12 GLN 39 HB3 0.13 0.02 -0.05 -0.04 2.02 2.08 2kg2A12 GLN 39 HG2 0.05 -0.34 -0.31 -0.04 2.40 1.76 2kg2A12 GLN 39 HG3 0.06 0.12 -0.25 -0.04 2.39 2.27 2kg2A12 GLN 39 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.91 2kg2A12 GLN 39 HE22 0.07 0.05 0.04 -0.04 7.69 7.81 2kg2A12 ASP 40 H 0.07 0.21 -0.03 -0.55 8.40 8.10 2kg2A12 ASP 40 HA 0.05 0.34 0.93 -0.75 4.63 5.20 2kg2A12 ASP 40 HB2 0.03 0.04 -0.10 -0.04 2.71 2.64 2kg2A12 ASP 40 HB3 0.03 -0.16 0.03 -0.04 2.70 2.57 2kg2A12 PRO 41 HA 0.05 -0.00 0.06 -0.51 4.44 4.04 2kg2A12 PRO 41 HB2 0.02 0.08 -0.13 -0.04 2.28 2.21 2kg2A12 PRO 41 HB3 0.04 0.13 -0.03 -0.04 2.02 2.12 2kg2A12 PRO 41 HG2 0.02 -0.01 0.04 -0.04 2.03 2.05 2kg2A12 PRO 41 HG3 0.04 0.16 0.06 -0.04 2.03 2.25 2kg2A12 PRO 41 HD2 0.04 0.10 0.20 -0.04 3.68 3.97 2kg2A12 PRO 41 HD3 0.06 0.21 0.02 -0.04 3.65 3.90 2kg2A12 SER 42 H 0.02 0.04 -0.52 -0.55 8.46 7.46 2kg2A12 SER 42 HA 0.00 0.13 0.31 -0.75 4.49 4.18 2kg2A12 SER 42 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.87 2kg2A12 SER 42 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 2kg2A12 GLN 43 H 0.02 0.48 -0.28 -0.55 8.47 8.14 2kg2A12 GLN 43 HA -0.00 0.22 0.81 -0.75 4.36 4.64 2kg2A12 GLN 43 HB2 0.01 -0.02 0.16 -0.04 2.15 2.27 2kg2A12 GLN 43 HB3 0.01 -0.01 -0.09 -0.04 2.02 1.89 2kg2A12 GLN 43 HG2 0.03 0.19 0.03 -0.04 2.40 2.61 2kg2A12 GLN 43 HG3 0.02 -0.04 0.00 -0.04 2.39 2.34 2kg2A12 GLN 43 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 2kg2A12 GLN 43 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2kg2A12 ASN 44 H 0.01 0.30 -0.37 -0.55 8.53 7.93 2kg2A12 ASN 44 HA 0.06 0.28 1.06 -0.75 4.76 5.40 2kg2A12 ASN 44 HB2 0.10 0.03 -0.23 -0.04 2.88 2.74 2kg2A12 ASN 44 HB3 0.17 -0.12 -0.17 -0.04 2.79 2.64 2kg2A12 ASN 44 HD21 0.37 -0.06 -0.05 -0.04 7.03 7.25 2kg2A12 ASN 44 HD22 0.17 0.04 -0.01 -0.04 7.74 7.90 2kg2A12 PRO 45 HA -0.25 0.14 0.27 -0.51 4.44 4.09 2kg2A12 PRO 45 HB2 -0.97 0.07 -0.00 -0.04 2.28 1.34 2kg2A12 PRO 45 HB3 -0.22 0.07 0.10 -0.04 2.02 1.93 2kg2A12 PRO 45 HG2 0.20 -0.12 0.11 -0.04 2.03 2.17 2kg2A12 PRO 45 HG3 0.14 0.08 0.09 -0.04 2.03 2.30 2kg2A12 PRO 45 HD2 0.21 0.08 0.17 -0.04 3.68 4.10 2kg2A12 PRO 45 HD3 0.05 0.24 0.22 -0.04 3.65 4.13 2kg2A12 PHE 46 H -0.22 0.15 -0.03 -0.55 8.34 7.69 2kg2A12 PHE 46 HA -0.17 0.24 0.87 -0.75 4.62 4.80 2kg2A12 PHE 46 HB2 -0.83 -0.01 0.02 -0.04 3.15 2.29 2kg2A12 PHE 46 HB3 -0.29 0.07 0.18 -0.04 3.06 2.98 2kg2A12 PHE 46 HD2 -0.03 -0.00 -0.03 -0.04 7.28 7.18 2kg2A12 PHE 46 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 2kg2A12 PHE 46 HZ 0.02 0.04 -0.05 -0.04 7.32 7.29 2kg2A12 SER 47 H -0.16 0.15 -0.64 -0.55 8.46 7.26 2kg2A12 SER 47 HA -0.08 0.35 0.92 -0.75 4.49 4.93 2kg2A12 SER 47 HB2 0.02 -0.09 -0.25 -0.04 3.95 3.60 2kg2A12 SER 47 HB3 0.06 -0.03 -0.18 -0.04 3.93 3.74 2kg2A12 GLU 48 H -0.10 0.07 -0.20 -0.55 8.60 7.82 2kg2A12 GLU 48 HA -0.02 0.36 0.48 -0.75 4.29 4.35 2kg2A12 GLU 48 HB2 -0.04 -0.07 0.09 -0.04 2.09 2.03 2kg2A12 GLU 48 HB3 -0.05 0.17 0.08 -0.04 1.99 2.15 2kg2A12 GLU 48 HG2 -0.14 0.15 0.15 -0.04 2.34 2.46 2kg2A12 GLU 48 HG3 -0.08 -0.08 -0.10 -0.04 2.34 2.04 2kg2A12 ASP 49 H -0.04 0.01 -0.31 -0.55 8.40 7.52 2kg2A12 ASP 49 HA -0.02 0.10 0.55 -0.75 4.63 4.50 2kg2A12 ASP 49 HB2 -0.02 0.01 0.06 -0.04 2.71 2.72 2kg2A12 ASP 49 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 2kg2A12 LYS 50 H -0.01 0.20 -0.10 -0.55 8.42 7.96 2kg2A12 LYS 50 HA 0.00 0.21 0.65 -0.75 4.32 4.43 2kg2A12 LYS 50 HB2 0.00 -0.00 -0.04 -0.04 1.87 1.80 2kg2A12 LYS 50 HB3 0.01 -0.07 0.01 -0.04 1.79 1.69 2kg2A12 LYS 50 HG2 0.00 0.09 0.04 -0.04 1.46 1.55 2kg2A12 LYS 50 HG3 -0.00 -0.02 -0.43 -0.04 1.46 0.96 2kg2A12 LYS 50 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2kg2A12 LYS 50 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2kg2A12 LYS 50 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.86 2kg2A12 LYS 50 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2kg2A12 THR 51 H 0.01 0.15 0.08 -0.55 8.28 7.97 2kg2A12 THR 51 HA 0.02 0.17 0.07 -0.75 4.39 3.89 2kg2A12 THR 51 HB 0.02 -0.01 0.19 -0.04 4.32 4.48 2kg2A12 THR 51 HG23 0.01 0.00 -0.02 -0.04 1.22 1.18 2kg2A12 ASP 52 H 0.02 0.29 -0.88 -0.55 8.40 7.29 2kg2A12 ASP 52 HA 0.04 0.03 0.55 -0.75 4.63 4.49 2kg2A12 ASP 52 HB2 0.02 -0.07 -0.02 -0.04 2.71 2.60 2kg2A12 ASP 52 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 2kg2A12 LYS 53 H 0.06 0.10 0.21 -0.55 8.42 8.23 2kg2A12 LYS 53 HA 0.22 0.19 0.57 -0.75 4.32 4.54 2kg2A12 LYS 53 HB2 0.06 -0.04 0.03 -0.04 1.87 1.88 2kg2A12 LYS 53 HB3 0.09 -0.06 -0.24 -0.04 1.79 1.54 2kg2A12 LYS 53 HG2 0.13 -0.03 -0.17 -0.04 1.46 1.35 2kg2A12 LYS 53 HG3 0.07 0.11 -0.06 -0.04 1.46 1.55 2kg2A12 LYS 53 HD2 0.06 -0.09 0.13 -0.04 1.69 1.75 2kg2A12 LYS 53 HD3 0.06 0.01 -0.06 -0.04 1.68 1.66 2kg2A12 LYS 53 HE2 0.04 0.16 0.16 -0.04 2.99 3.31 2kg2A12 LYS 53 HE3 0.04 -0.01 0.09 -0.04 2.99 3.06 2kg2A12 GLY 54 H 0.09 0.09 -0.02 -0.55 8.43 8.04 2kg2A12 GLY 54 HA2 0.00 -0.06 0.42 -0.51 4.01 3.87 2kg2A12 GLY 54 HA3 0.05 0.26 0.73 -0.51 4.01 4.54 2kg2A12 ILE 55 H -0.04 0.29 0.16 -0.55 8.25 8.10 2kg2A12 ILE 55 HA -0.33 0.03 0.11 -0.75 4.18 3.24 2kg2A12 ILE 55 HB -0.00 0.18 0.13 -0.04 1.89 2.15 2kg2A12 ILE 55 HG12 -0.02 0.07 0.02 -0.04 1.49 1.51 2kg2A12 ILE 55 HG13 0.03 -0.00 -0.11 -0.04 1.21 1.09 2kg2A12 ILE 55 HG23 -0.07 -0.05 -0.20 -0.04 0.93 0.57 2kg2A12 ILE 55 HD13 -0.10 -0.09 -0.46 -0.04 0.88 0.20 2kg2A12 TYR 56 H -0.82 0.16 0.36 -0.55 8.29 7.45 2kg2A12 TYR 56 HA -0.01 0.25 1.15 -0.75 4.56 5.20 2kg2A12 TYR 56 HB2 -0.08 0.01 -0.17 -0.04 3.06 2.78 2kg2A12 TYR 56 HB3 0.00 0.07 -0.15 -0.04 2.98 2.87 2kg2A12 TYR 56 HD2 0.13 0.02 -0.16 -0.04 7.15 7.09 2kg2A12 TYR 56 HE2 0.14 -0.04 -0.06 -0.04 6.85 6.85 2kg2A12 VAL 57 H 0.04 0.61 0.24 -0.55 8.24 8.58 2kg2A12 VAL 57 HA 0.15 0.30 0.86 -0.75 4.13 4.68 2kg2A12 VAL 57 HB -0.02 0.04 0.10 -0.04 2.12 2.21 2kg2A12 VAL 57 HG13 -0.15 0.02 0.16 -0.04 0.97 0.96 2kg2A12 VAL 57 HG23 0.12 0.01 -0.13 -0.04 0.95 0.91 2kg2A12 THR 58 H 0.14 0.16 -0.12 -0.55 8.28 7.91 2kg2A12 THR 58 HA 0.22 0.22 0.88 -0.75 4.39 4.96 2kg2A12 THR 58 HB 0.27 0.06 -0.04 -0.04 4.32 4.56 2kg2A12 THR 58 HG23 0.48 0.01 -0.20 -0.04 1.22 1.47 2kg2A12 ARG 59 H 0.13 0.02 0.08 -0.55 8.46 8.14 2kg2A12 ARG 59 HA 0.09 0.22 0.72 -0.75 4.34 4.61 2kg2A12 ARG 59 HB2 0.09 -0.11 -0.02 -0.04 1.90 1.82 2kg2A12 ARG 59 HB3 0.08 0.07 -0.13 -0.04 1.80 1.77 2kg2A12 ARG 59 HG2 0.08 0.07 0.06 -0.04 1.67 1.85 2kg2A12 ARG 59 HG3 0.11 0.02 -0.28 -0.04 1.67 1.47 2kg2A12 ARG 59 HD2 0.06 -0.03 -0.07 -0.04 3.22 3.13 2kg2A12 ARG 59 HD3 0.05 0.01 -0.06 -0.04 3.22 3.18 2kg2A12 VAL 60 H 0.06 0.33 0.09 -0.55 8.24 8.16 2kg2A12 VAL 60 HA 0.15 0.07 0.82 -0.75 4.13 4.42 2kg2A12 VAL 60 HB 0.01 0.02 -0.08 -0.04 2.12 2.03 2kg2A12 VAL 60 HG13 0.01 0.14 -0.19 -0.04 0.97 0.89 2kg2A12 VAL 60 HG23 -0.04 -0.01 -0.55 -0.04 0.95 0.30 2kg2A12 SER 61 H 0.11 0.09 -0.16 -0.55 8.46 7.96 2kg2A12 SER 61 HA 0.04 0.10 0.43 -0.75 4.49 4.31 2kg2A12 SER 61 HB2 0.07 0.09 0.12 -0.04 3.95 4.18 2kg2A12 SER 61 HB3 0.05 -0.19 0.14 -0.04 3.93 3.89 2kg2A12 GLU 62 H 0.03 0.19 0.23 -0.55 8.60 8.50 2kg2A12 GLU 62 HA 0.02 0.12 0.32 -0.75 4.29 4.00 2kg2A12 GLU 62 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 2kg2A12 GLU 62 HB3 0.02 0.04 0.17 -0.04 1.99 2.17 2kg2A12 GLU 62 HG2 0.02 -0.13 0.07 -0.04 2.34 2.26 2kg2A12 GLU 62 HG3 0.02 0.06 -0.23 -0.04 2.34 2.15 2kg2A12 GLY 63 H 0.02 -0.10 -0.78 -0.55 8.43 7.03 2kg2A12 GLY 63 HA2 0.01 0.17 0.39 -0.51 4.01 4.07 2kg2A12 GLY 63 HA3 0.01 0.04 0.35 -0.51 4.01 3.91 2kg2A12 GLY 64 H 0.02 0.32 -0.07 -0.55 8.43 8.15 2kg2A12 GLY 64 HA2 0.02 0.36 1.00 -0.51 4.01 4.87 2kg2A12 GLY 64 HA3 0.03 -0.05 0.30 -0.51 4.01 3.79 2kg2A12 PRO 65 HA -0.03 0.12 0.25 -0.51 4.44 4.28 2kg2A12 PRO 65 HB2 0.03 -0.09 0.15 -0.04 2.28 2.33 2kg2A12 PRO 65 HB3 0.02 0.12 0.20 -0.04 2.02 2.31 2kg2A12 PRO 65 HG2 0.08 0.17 0.08 -0.04 2.03 2.33 2kg2A12 PRO 65 HG3 0.05 0.27 0.09 -0.04 2.03 2.40 2kg2A12 PRO 65 HD2 0.05 -0.00 0.15 -0.04 3.68 3.84 2kg2A12 PRO 65 HD3 0.03 0.22 0.22 -0.04 3.65 4.07 2kg2A12 ALA 66 H 0.06 0.13 -0.18 -0.55 8.40 7.86 2kg2A12 ALA 66 HA 0.00 0.06 0.44 -0.75 4.34 4.09 2kg2A12 ALA 66 HB3 0.12 0.05 0.14 -0.04 1.41 1.67 2kg2A12 GLU 67 H 0.01 0.16 -0.03 -0.55 8.60 8.20 2kg2A12 GLU 67 HA -0.04 0.14 0.52 -0.75 4.29 4.15 2kg2A12 GLU 67 HB2 -0.02 0.03 0.00 -0.04 2.09 2.07 2kg2A12 GLU 67 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.93 2kg2A12 GLU 67 HG2 0.01 0.29 0.10 -0.04 2.34 2.69 2kg2A12 GLU 67 HG3 -0.01 0.05 -0.18 -0.04 2.34 2.17 2kg2A12 ILE 68 H -0.02 0.30 -0.27 -0.55 8.25 7.71 2kg2A12 ILE 68 HA -0.03 0.07 0.45 -0.75 4.18 3.92 2kg2A12 ILE 68 HB -0.05 -0.06 0.05 -0.04 1.89 1.79 2kg2A12 ILE 68 HG12 -0.01 0.17 -0.18 -0.04 1.49 1.43 2kg2A12 ILE 68 HG13 -0.02 -0.05 -0.19 -0.04 1.21 0.90 2kg2A12 ILE 68 HG23 -0.06 0.00 -0.12 -0.04 0.93 0.70 2kg2A12 ILE 68 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.75 2kg2A12 ALA 69 H -0.06 0.50 -0.14 -0.55 8.40 8.15 2kg2A12 ALA 69 HA -0.07 0.08 0.58 -0.75 4.34 4.17 2kg2A12 ALA 69 HB3 -0.07 -0.03 0.18 -0.04 1.41 1.45 2kg2A12 GLY 70 H -0.06 0.36 0.12 -0.55 8.43 8.29 2kg2A12 GLY 70 HA2 -0.05 0.12 0.18 -0.51 4.01 3.75 2kg2A12 GLY 70 HA3 -0.05 0.17 0.78 -0.51 4.01 4.39 2kg2A12 LEU 71 H -0.09 0.50 0.25 -0.55 8.37 8.48 2kg2A12 LEU 71 HA -0.15 0.09 0.63 -0.75 4.35 4.17 2kg2A12 LEU 71 HB2 -0.26 -0.01 0.04 -0.04 1.64 1.37 2kg2A12 LEU 71 HB3 -0.19 -0.11 0.01 -0.04 1.64 1.31 2kg2A12 LEU 71 HG -0.45 -0.09 -0.19 -0.04 1.64 0.86 2kg2A12 LEU 71 HD13 -0.31 0.02 -0.04 -0.04 0.93 0.56 2kg2A12 LEU 71 HD23 -1.36 -0.01 -0.05 -0.04 0.89 -0.58 2kg2A12 GLN 72 H -0.12 0.18 0.12 -0.55 8.47 8.10 2kg2A12 GLN 72 HA -0.07 0.15 0.79 -0.75 4.36 4.48 2kg2A12 GLN 72 HB2 -0.08 -0.01 -0.05 -0.04 2.15 1.98 2kg2A12 GLN 72 HB3 -0.05 0.04 -0.00 -0.04 2.02 1.96 2kg2A12 GLN 72 HG2 -0.06 0.12 -0.32 -0.04 2.40 2.10 2kg2A12 GLN 72 HG3 -0.04 0.05 -0.10 -0.04 2.39 2.26 2kg2A12 GLN 72 HE21 -0.05 0.07 -1.05 -0.04 6.97 5.90 2kg2A12 GLN 72 HE22 -0.03 -0.01 -0.15 -0.04 7.69 7.46 2kg2A12 ILE 73 H -0.06 0.17 0.02 -0.55 8.25 7.83 2kg2A12 ILE 73 HA -0.16 -0.05 0.26 -0.75 4.18 3.48 2kg2A12 ILE 73 HB -0.02 0.04 0.04 -0.04 1.89 1.90 2kg2A12 ILE 73 HG12 0.01 -0.16 -0.38 -0.04 1.49 0.91 2kg2A12 ILE 73 HG13 -0.01 0.01 -0.04 -0.04 1.21 1.13 2kg2A12 ILE 73 HG23 -0.08 -0.00 -0.26 -0.04 0.93 0.55 2kg2A12 ILE 73 HD13 0.07 0.05 0.03 -0.04 0.88 0.99 2kg2A12 GLY 74 H -0.54 0.46 0.20 -0.55 8.43 8.00 2kg2A12 GLY 74 HA2 -1.31 0.01 0.32 -0.51 4.01 2.53 2kg2A12 GLY 74 HA3 -0.51 0.17 0.75 -0.51 4.01 3.92 2kg2A12 ASP 75 H -0.21 0.22 -0.02 -0.55 8.40 7.85 2kg2A12 ASP 75 HA -0.07 0.12 0.52 -0.75 4.63 4.44 2kg2A12 ASP 75 HB2 -0.14 0.02 0.18 -0.04 2.71 2.73 2kg2A12 ASP 75 HB3 -0.09 -0.06 -0.09 -0.04 2.70 2.42 2kg2A12 LYS 76 H -0.01 0.43 0.34 -0.55 8.42 8.62 2kg2A12 LYS 76 HA 0.13 0.08 0.84 -0.75 4.32 4.62 2kg2A12 LYS 76 HB2 0.04 -0.03 0.20 -0.04 1.87 2.04 2kg2A12 LYS 76 HB3 0.10 0.08 -0.13 -0.04 1.79 1.81 2kg2A12 LYS 76 HG2 0.20 -0.00 -0.08 -0.04 1.46 1.53 2kg2A12 LYS 76 HG3 0.04 -0.01 0.14 -0.04 1.46 1.59 2kg2A12 LYS 76 HD2 0.06 -0.10 -0.03 -0.04 1.69 1.58 2kg2A12 LYS 76 HD3 0.15 0.11 -0.16 -0.04 1.68 1.74 2kg2A12 LYS 76 HE2 -0.01 0.11 0.05 -0.04 2.99 3.10 2kg2A12 LYS 76 HE3 0.01 -0.16 0.07 -0.04 2.99 2.87 2kg2A12 ILE 77 H 0.05 0.72 0.38 -0.55 8.25 8.84 2kg2A12 ILE 77 HA -0.00 0.09 0.57 -0.75 4.18 4.09 2kg2A12 ILE 77 HB 0.05 0.05 0.06 -0.04 1.89 2.02 2kg2A12 ILE 77 HG12 -0.05 -0.04 -0.14 -0.04 1.49 1.22 2kg2A12 ILE 77 HG13 0.01 0.12 -0.00 -0.04 1.21 1.30 2kg2A12 ILE 77 HG23 0.06 -0.07 -0.19 -0.04 0.93 0.69 2kg2A12 ILE 77 HD13 0.13 -0.02 -0.17 -0.04 0.88 0.78 2kg2A12 MET 78 H -0.01 0.78 0.44 -0.55 8.47 9.14 2kg2A12 MET 78 HA -0.04 0.16 0.65 -0.75 4.52 4.54 2kg2A12 MET 78 HB2 -0.02 0.04 -0.01 -0.04 2.15 2.12 2kg2A12 MET 78 HB3 -0.03 -0.03 0.05 -0.04 2.03 1.98 2kg2A12 MET 78 HG2 0.00 0.10 -0.19 -0.04 2.63 2.50 2kg2A12 MET 78 HG3 -0.00 0.00 -0.11 -0.04 2.56 2.41 2kg2A12 MET 78 HE3 0.02 0.09 -0.33 -0.04 2.10 1.83 2kg2A12 GLN 79 H -0.01 0.37 0.22 -0.55 8.47 8.51 2kg2A12 GLN 79 HA -0.09 -0.00 0.88 -0.75 4.36 4.38 2kg2A12 GLN 79 HB2 -0.02 0.03 -0.18 -0.04 2.15 1.94 2kg2A12 GLN 79 HB3 0.01 -0.03 -0.09 -0.04 2.02 1.87 2kg2A12 GLN 79 HG2 -0.06 0.11 -0.09 -0.04 2.40 2.32 2kg2A12 GLN 79 HG3 -0.01 0.10 -0.13 -0.04 2.39 2.31 2kg2A12 GLN 79 HE21 -0.00 0.05 -0.99 -0.04 6.97 5.99 2kg2A12 GLN 79 HE22 -0.07 0.12 -0.29 -0.04 7.69 7.41 2kg2A12 VAL 80 H 0.07 0.17 0.01 -0.55 8.24 7.94 2kg2A12 VAL 80 HA 0.16 0.16 0.83 -0.75 4.13 4.52 2kg2A12 VAL 80 HB 0.62 -0.06 -0.05 -0.04 2.12 2.58 2kg2A12 VAL 80 HG13 0.21 0.03 -0.19 -0.04 0.97 0.98 2kg2A12 VAL 80 HG23 0.22 -0.01 -0.26 -0.04 0.95 0.86 2kg2A12 ASN 81 H 0.12 0.74 0.22 -0.55 8.53 9.06 2kg2A12 ASN 81 HA 0.09 -0.03 0.44 -0.75 4.76 4.50 2kg2A12 ASN 81 HB2 0.10 -0.04 -0.12 -0.04 2.88 2.78 2kg2A12 ASN 81 HB3 0.11 0.11 0.00 -0.04 2.79 2.97 2kg2A12 ASN 81 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 2kg2A12 ASN 81 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2kg2A12 GLY 82 H 0.10 0.06 -0.28 -0.55 8.43 7.77 2kg2A12 GLY 82 HA2 0.06 -0.00 0.21 -0.51 4.01 3.77 2kg2A12 GLY 82 HA3 0.08 0.12 0.50 -0.51 4.01 4.21 2kg2A12 TRP 83 H 0.31 0.53 -0.32 -0.55 7.97 7.95 2kg2A12 TRP 83 HA 0.01 0.23 0.82 -0.75 4.62 4.93 2kg2A12 TRP 83 HB2 0.00 0.01 0.06 -0.04 3.23 3.26 2kg2A12 TRP 83 HB3 0.01 0.10 0.07 -0.04 3.23 3.36 2kg2A12 TRP 83 HD1 0.01 0.23 0.10 -0.04 7.22 7.52 2kg2A12 TRP 83 HE1 0.00 -0.07 -0.18 -0.04 10.20 9.91 2kg2A12 TRP 83 HE3 0.00 0.01 -0.04 -0.04 7.59 7.52 2kg2A12 TRP 83 HZ2 -0.01 -0.14 -0.13 -0.04 7.44 7.12 2kg2A12 TRP 83 HZ3 -0.00 -0.03 -0.02 -0.04 7.13 7.03 2kg2A12 TRP 83 HH2 -0.00 -0.13 -0.06 -0.04 7.19 6.95 2kg2A12 ASP 84 H -1.63 0.10 -0.04 -0.55 8.40 6.28 2kg2A12 ASP 84 HA -0.38 0.06 0.42 -0.75 4.63 3.98 2kg2A12 ASP 84 HB2 -0.38 0.37 0.33 -0.04 2.71 2.98 2kg2A12 ASP 84 HB3 -0.92 -0.04 0.05 -0.04 2.70 1.74 2kg2A12 MET 85 H -0.27 0.62 -0.11 -0.55 8.47 8.17 2kg2A12 MET 85 HA -0.19 0.20 0.70 -0.75 4.52 4.48 2kg2A12 MET 85 HB2 0.04 -0.17 -0.45 -0.04 2.15 1.53 2kg2A12 MET 85 HB3 -0.01 0.13 -0.72 -0.04 2.03 1.40 2kg2A12 MET 85 HG2 0.14 -0.00 -0.20 -0.04 2.63 2.52 2kg2A12 MET 85 HG3 0.08 -0.02 0.00 -0.04 2.56 2.59 2kg2A12 MET 85 HE3 0.15 0.02 -0.14 -0.04 2.10 2.09 2kg2A12 THR 86 H -0.21 0.14 -0.02 -0.55 8.28 7.65 2kg2A12 THR 86 HA -0.05 0.20 0.48 -0.75 4.39 4.27 2kg2A12 THR 86 HB -0.06 -0.01 0.21 -0.04 4.32 4.42 2kg2A12 THR 86 HG23 -0.12 0.00 0.05 -0.04 1.22 1.12 2kg2A12 MET 87 H -0.18 0.12 -0.36 -0.55 8.47 7.50 2kg2A12 MET 87 HA -0.04 0.17 0.97 -0.75 4.52 4.87 2kg2A12 MET 87 HB2 -0.06 0.05 -0.13 -0.04 2.15 1.97 2kg2A12 MET 87 HB3 -0.10 0.02 0.13 -0.04 2.03 2.04 2kg2A12 MET 87 HG2 -0.04 0.03 -0.01 -0.04 2.63 2.58 2kg2A12 MET 87 HG3 -0.03 -0.05 -0.10 -0.04 2.56 2.34 2kg2A12 MET 87 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 2kg2A12 VAL 88 H -0.02 0.25 0.00 -0.55 8.24 7.93 2kg2A12 VAL 88 HA 0.05 0.11 0.49 -0.75 4.13 4.02 2kg2A12 VAL 88 HB -0.04 0.26 -0.19 -0.04 2.12 2.11 2kg2A12 VAL 88 HG13 0.11 0.00 -0.19 -0.04 0.97 0.86 2kg2A12 VAL 88 HG23 0.40 0.04 -0.04 -0.04 0.95 1.31 2kg2A12 THR 89 H 0.09 0.23 0.14 -0.55 8.28 8.19 2kg2A12 THR 89 HA 0.06 -0.04 0.68 -0.75 4.39 4.33 2kg2A12 THR 89 HB 0.08 -0.16 0.12 -0.04 4.32 4.31 2kg2A12 THR 89 HG23 0.05 0.07 0.08 -0.04 1.22 1.37 2kg2A12 HIS 90 H 0.13 0.17 0.18 -0.55 8.41 8.34 2kg2A12 HIS 90 HA -0.00 0.11 0.43 -0.75 4.63 4.41 2kg2A12 HIS 90 HB2 -0.02 -0.07 0.12 -0.04 3.26 3.25 2kg2A12 HIS 90 HB3 0.00 0.06 0.09 -0.04 3.20 3.31 2kg2A12 HIS 90 HD2 -0.00 -0.01 -0.33 -0.04 6.97 6.58 2kg2A12 HIS 90 HE1 0.02 0.25 -0.20 -0.04 7.75 7.78 2kg2A12 ASP 91 H 0.13 0.06 -0.15 -0.55 8.40 7.89 2kg2A12 ASP 91 HA 0.11 0.14 0.25 -0.75 4.63 4.38 2kg2A12 ASP 91 HB2 0.06 0.04 0.09 -0.04 2.71 2.86 2kg2A12 ASP 91 HB3 0.06 -0.08 0.07 -0.04 2.70 2.71 2kg2A12 GLN 92 H 0.07 -0.04 -0.25 -0.55 8.47 7.71 2kg2A12 GLN 92 HA 0.00 0.17 0.41 -0.75 4.36 4.19 2kg2A12 GLN 92 HB2 0.12 -0.19 0.13 -0.04 2.15 2.17 2kg2A12 GLN 92 HB3 0.20 0.11 -0.04 -0.04 2.02 2.24 2kg2A12 GLN 92 HG2 0.12 0.07 0.02 -0.04 2.40 2.57 2kg2A12 GLN 92 HG3 0.03 0.07 0.02 -0.04 2.39 2.48 2kg2A12 GLN 92 HE21 0.04 0.02 -0.00 -0.04 6.97 6.98 2kg2A12 GLN 92 HE22 0.06 0.07 0.00 -0.04 7.69 7.78 2kg2A12 ALA 93 H 0.07 0.37 -0.39 -0.55 8.40 7.91 2kg2A12 ALA 93 HA 0.15 0.11 0.21 -0.75 4.34 4.05 2kg2A12 ALA 93 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 2kg2A12 ARG 94 H -0.04 0.63 -0.21 -0.55 8.46 8.28 2kg2A12 ARG 94 HA -0.11 -0.02 0.50 -0.75 4.34 3.95 2kg2A12 ARG 94 HB2 0.01 0.20 0.17 -0.04 1.90 2.24 2kg2A12 ARG 94 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 2kg2A12 ARG 94 HG2 -0.11 0.12 0.02 -0.04 1.67 1.66 2kg2A12 ARG 94 HG3 0.17 -0.01 -0.03 -0.04 1.67 1.75 2kg2A12 ARG 94 HD2 -0.12 -0.08 0.05 -0.04 3.22 3.03 2kg2A12 ARG 94 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.20 2kg2A12 LYS 95 H -0.07 0.37 -0.39 -0.55 8.42 7.78 2kg2A12 LYS 95 HA -0.10 0.06 0.19 -0.75 4.32 3.71 2kg2A12 LYS 95 HB2 -0.11 -0.02 0.19 -0.04 1.87 1.89 2kg2A12 LYS 95 HB3 -0.07 -0.02 0.04 -0.04 1.79 1.71 2kg2A12 LYS 95 HG2 -0.06 0.17 0.15 -0.04 1.46 1.68 2kg2A12 LYS 95 HG3 -0.13 0.10 0.06 -0.04 1.46 1.45 2kg2A12 LYS 95 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.60 2kg2A12 LYS 95 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.59 2kg2A12 LYS 95 HE2 -0.01 0.03 -0.24 -0.04 2.99 2.73 2kg2A12 LYS 95 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2kg2A12 ARG 96 H -0.14 0.20 -1.17 -0.55 8.46 6.79 2kg2A12 ARG 96 HA -0.34 0.14 0.81 -0.75 4.34 4.19 2kg2A12 ARG 96 HB2 -0.13 0.03 0.04 -0.04 1.90 1.79 2kg2A12 ARG 96 HB3 -0.71 -0.07 0.01 -0.04 1.80 0.99 2kg2A12 ARG 96 HG2 -0.47 0.27 -0.36 -0.04 1.67 1.07 2kg2A12 ARG 96 HG3 -1.39 -0.09 -0.15 -0.04 1.67 -0.00 2kg2A12 ARG 96 HD2 -1.78 -0.06 0.00 -0.04 3.22 1.34 2kg2A12 ARG 96 HD3 -0.65 0.11 0.14 -0.04 3.22 2.78 2kg2A12 LEU 97 H -0.11 0.43 0.22 -0.55 8.37 8.37 2kg2A12 LEU 97 HA -0.07 0.24 1.04 -0.75 4.35 4.80 2kg2A12 LEU 97 HB2 -0.22 -0.04 0.03 -0.04 1.64 1.37 2kg2A12 LEU 97 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.55 2kg2A12 LEU 97 HG -0.12 -0.05 -0.20 -0.04 1.64 1.22 2kg2A12 LEU 97 HD13 -0.14 0.02 0.02 -0.04 0.93 0.79 2kg2A12 LEU 97 HD23 -0.70 -0.04 -0.31 -0.04 0.89 -0.19 2kg2A12 THR 98 H -0.14 0.58 0.33 -0.55 8.28 8.50 2kg2A12 THR 98 HA -0.15 0.25 1.25 -0.75 4.39 5.00 2kg2A12 THR 98 HB -0.17 -0.03 0.06 -0.04 4.32 4.15 2kg2A12 THR 98 HG23 -0.08 -0.02 0.06 -0.04 1.22 1.14 2kg2A12 LYS 99 H -0.12 -0.05 -0.37 -0.55 8.42 7.33 2kg2A12 LYS 99 HA -0.08 0.07 0.54 -0.75 4.32 4.10 2kg2A12 LYS 99 HB2 -0.10 -0.22 0.03 -0.04 1.87 1.55 2kg2A12 LYS 99 HB3 -0.13 0.20 -0.22 -0.04 1.79 1.59 2kg2A12 LYS 99 HG2 -0.14 -0.07 -0.54 -0.04 1.46 0.67 2kg2A12 LYS 99 HG3 -0.09 0.03 -0.41 -0.04 1.46 0.95 2kg2A12 LYS 99 HD2 -0.14 0.11 -0.08 -0.04 1.69 1.54 2kg2A12 LYS 99 HD3 -0.10 -0.22 -0.11 -0.04 1.68 1.21 2kg2A12 LYS 99 HE2 -0.16 -0.07 0.04 -0.04 2.99 2.76 2kg2A12 LYS 99 HE3 -0.27 0.21 0.19 -0.04 2.99 3.07 2kg2A12 ARG 100 H -0.06 0.06 0.16 -0.55 8.46 8.07 2kg2A12 ARG 100 HA -0.04 0.37 0.90 -0.75 4.34 4.81 2kg2A12 ARG 100 HB2 -0.03 0.03 0.15 -0.04 1.90 2.00 2kg2A12 ARG 100 HB3 -0.04 0.00 0.03 -0.04 1.80 1.75 2kg2A12 ARG 100 HG2 -0.04 -0.07 0.07 -0.04 1.67 1.59 2kg2A12 ARG 100 HG3 -0.03 0.03 -0.12 -0.04 1.67 1.50 2kg2A12 ARG 100 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.16 2kg2A12 ARG 100 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 2kg2A12 SER 101 H -0.06 -0.10 0.01 -0.55 8.46 7.76 2kg2A12 SER 101 HA -0.04 0.07 0.38 -0.75 4.49 4.15 2kg2A12 SER 101 HB2 -0.07 -0.01 0.07 -0.04 3.95 3.89 2kg2A12 SER 101 HB3 -0.06 0.04 0.06 -0.04 3.93 3.93 2kg2A12 GLU 102 H -0.05 0.01 -0.32 -0.55 8.60 7.70 2kg2A12 GLU 102 HA -0.02 0.22 0.73 -0.75 4.29 4.47 2kg2A12 GLU 102 HB2 -0.03 0.01 -0.11 -0.04 2.09 1.92 2kg2A12 GLU 102 HB3 -0.01 -0.07 -0.03 -0.04 1.99 1.85 2kg2A12 GLU 102 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.29 2kg2A12 GLU 102 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 2kg2A12 GLU 103 H -0.00 0.09 0.05 -0.55 8.60 8.19 2kg2A12 GLU 103 HA 0.00 0.25 0.85 -0.75 4.29 4.65 2kg2A12 GLU 103 HB2 -0.01 -0.08 0.02 -0.04 2.09 1.98 2kg2A12 GLU 103 HB3 -0.01 0.14 -0.12 -0.04 1.99 1.96 2kg2A12 GLU 103 HG2 -0.01 0.01 0.07 -0.04 2.34 2.36 2kg2A12 GLU 103 HG3 -0.02 -0.09 0.13 -0.04 2.34 2.32 2kg2A12 VAL 104 H 0.00 0.10 0.19 -0.55 8.24 7.98 2kg2A12 VAL 104 HA 0.09 0.43 1.17 -0.75 4.13 5.07 2kg2A12 VAL 104 HB -0.00 -0.03 0.13 -0.04 2.12 2.18 2kg2A12 VAL 104 HG13 0.13 0.03 -0.14 -0.04 0.97 0.95 2kg2A12 VAL 104 HG23 -0.13 -0.03 0.05 -0.04 0.95 0.81 2kg2A12 VAL 105 H 0.10 0.79 0.37 -0.55 8.24 8.95 2kg2A12 VAL 105 HA 0.07 0.18 0.99 -0.75 4.13 4.61 2kg2A12 VAL 105 HB 0.10 -0.11 -0.04 -0.04 2.12 2.04 2kg2A12 VAL 105 HG13 0.04 0.04 -0.34 -0.04 0.97 0.67 2kg2A12 VAL 105 HG23 0.13 0.02 -0.03 -0.04 0.95 1.03 2kg2A12 ARG 106 H 0.08 0.10 0.21 -0.55 8.46 8.29 2kg2A12 ARG 106 HA 0.05 0.47 1.24 -0.75 4.34 5.34 2kg2A12 ARG 106 HB2 0.05 -0.12 0.14 -0.04 1.90 1.93 2kg2A12 ARG 106 HB3 0.03 0.06 0.00 -0.04 1.80 1.86 2kg2A12 ARG 106 HG2 0.04 0.09 -0.09 -0.04 1.67 1.67 2kg2A12 ARG 106 HG3 0.05 -0.06 -0.29 -0.04 1.67 1.33 2kg2A12 ARG 106 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 2kg2A12 ARG 106 HD3 0.02 0.02 -0.08 -0.04 3.22 3.14 2kg2A12 LEU 107 H 0.02 0.66 0.34 -0.55 8.37 8.84 2kg2A12 LEU 107 HA 0.06 0.17 1.15 -0.75 4.35 4.98 2kg2A12 LEU 107 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.54 2kg2A12 LEU 107 HB3 0.05 0.10 0.13 -0.04 1.64 1.87 2kg2A12 LEU 107 HG 0.22 0.04 -0.08 -0.04 1.64 1.77 2kg2A12 LEU 107 HD13 0.16 -0.05 -0.31 -0.04 0.93 0.69 2kg2A12 LEU 107 HD23 0.07 0.03 -0.16 -0.04 0.89 0.79 2kg2A12 LEU 108 H 0.02 0.69 0.34 -0.55 8.37 8.87 2kg2A12 LEU 108 HA -0.01 0.37 1.22 -0.75 4.35 5.18 2kg2A12 LEU 108 HB2 0.00 -0.10 0.08 -0.04 1.64 1.57 2kg2A12 LEU 108 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.49 2kg2A12 LEU 108 HG -0.01 0.08 -0.24 -0.04 1.64 1.43 2kg2A12 LEU 108 HD13 0.00 0.01 -0.36 -0.04 0.93 0.54 2kg2A12 LEU 108 HD23 0.00 0.00 -0.21 -0.04 0.89 0.65 2kg2A12 VAL 109 H -0.03 0.80 0.33 -0.55 8.24 8.79 2kg2A12 VAL 109 HA -0.02 0.22 1.09 -0.75 4.13 4.67 2kg2A12 VAL 109 HB -0.06 -0.03 -0.16 -0.04 2.12 1.84 2kg2A12 VAL 109 HG13 -0.10 -0.02 -0.31 -0.04 0.97 0.50 2kg2A12 VAL 109 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.79 2kg2A12 THR 110 H -0.01 0.77 0.30 -0.55 8.28 8.79 2kg2A12 THR 110 HA -0.01 0.35 1.15 -0.75 4.39 5.12 2kg2A12 THR 110 HB 0.00 -0.01 -0.15 -0.04 4.32 4.12 2kg2A12 THR 110 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.96 2kg2A12 ARG 111 H -0.01 0.74 0.21 -0.55 8.46 8.84 2kg2A12 ARG 111 HA -0.02 0.10 0.99 -0.75 4.34 4.66 2kg2A12 ARG 111 HB2 -0.01 0.03 0.17 -0.04 1.90 2.04 2kg2A12 ARG 111 HB3 -0.02 -0.09 -0.46 -0.04 1.80 1.20 2kg2A12 ARG 111 HG2 -0.04 -0.04 -0.15 -0.04 1.67 1.40 2kg2A12 ARG 111 HG3 -0.03 -0.05 -0.22 -0.04 1.67 1.33 2kg2A12 ARG 111 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 2kg2A12 ARG 111 HD3 -0.03 0.38 0.03 -0.04 3.22 3.56 2kg2A12 GLN 112 H -0.00 0.31 0.18 -0.55 8.47 8.41 2kg2A12 GLN 112 HA 0.00 0.10 0.49 -0.75 4.36 4.20 2kg2A12 GLN 112 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 2kg2A12 GLN 112 HB3 0.01 0.02 0.00 -0.04 2.02 2.01 2kg2A12 GLN 112 HG2 0.01 0.08 -0.00 -0.04 2.40 2.44 2kg2A12 GLN 112 HG3 0.02 0.09 -0.00 -0.04 2.39 2.46 2kg2A12 GLN 112 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 2kg2A12 GLN 112 HE22 0.01 0.02 -0.04 -0.04 7.69 7.65 2kg2A12 SER 113 H 0.00 0.10 0.09 -0.55 8.46 8.10 2kg2A12 SER 113 HA 0.01 0.24 0.72 -0.75 4.49 4.70 2kg2A12 SER 113 HB2 0.01 0.05 -0.14 -0.04 3.95 3.83 2kg2A12 SER 113 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 2kg2A12 LEU 114 H -0.00 0.06 -0.18 -0.55 8.37 7.71 2kg2A12 LEU 114 HA 0.00 0.22 0.79 -0.75 4.35 4.62 2kg2A12 LEU 114 HB2 -0.03 -0.08 0.02 -0.04 1.64 1.51 2kg2A12 LEU 114 HB3 -0.03 0.06 0.10 -0.04 1.64 1.72 2kg2A12 LEU 114 HG -0.08 0.05 -0.00 -0.04 1.64 1.56 2kg2A12 LEU 114 HD13 0.05 0.04 0.03 -0.04 0.93 1.02 2kg2A12 LEU 114 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 2kg2A12 GLN 115 H -0.00 0.17 -0.29 -0.55 8.47 7.80 2kg2A12 GLN 115 HA -0.01 0.06 0.36 -0.75 4.36 4.01 2kg2A12 GLN 115 HB2 -0.00 0.05 0.01 -0.04 2.15 2.17 2kg2A12 GLN 115 HB3 -0.00 0.05 0.00 -0.04 2.02 2.03 2kg2A12 GLN 115 HG2 -0.00 0.04 0.01 -0.04 2.40 2.41 2kg2A12 GLN 115 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.35 2kg2A12 GLN 115 HE21 -0.00 0.48 0.07 -0.04 6.97 7.48 2kg2A12 GLN 115 HE22 -0.00 -0.27 -0.04 -0.04 7.69 7.34 2kg2A12 LYS 116 H -0.00 -0.09 -0.33 -0.55 8.42 7.44 2kg2A12 LYS 116 HA -0.00 -0.01 0.20 -0.75 4.32 3.75 2kg2A12 LYS 116 HB2 -0.01 0.25 0.05 -0.04 1.87 2.11 2kg2A12 LYS 116 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 2kg2A12 LYS 116 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 2kg2A12 LYS 116 HG3 -0.00 -0.04 -0.03 -0.04 1.46 1.34 2kg2A12 LYS 116 HD2 -0.01 -0.14 -0.53 -0.04 1.69 0.97 2kg2A12 LYS 116 HD3 -0.02 0.07 -0.26 -0.04 1.68 1.43 2kg2A12 LYS 116 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.88 2kg2A12 LYS 116 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 2kg2A12 ALA 117 H -0.00 0.35 0.15 -0.55 8.40 8.36 2kg2A12 ALA 117 HA -0.00 0.13 0.43 -0.75 4.34 4.15 2kg2A12 ALA 117 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 2kg2A12 VAL 118 H -0.00 0.12 0.08 -0.55 8.24 7.89 2kg2A12 VAL 118 HA -0.00 -0.04 0.43 -0.75 4.13 3.76 2kg2A12 VAL 118 HB -0.00 0.22 0.25 -0.04 2.12 2.55 2kg2A12 VAL 118 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 2kg2A12 VAL 118 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.82 2kg2A12 GLN 119 H -0.00 0.11 0.04 -0.55 8.47 8.07 2kg2A12 GLN 119 HA -0.01 0.26 0.61 -0.75 4.36 4.47 2kg2A12 GLN 119 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.11 2kg2A12 GLN 119 HB3 -0.01 0.03 0.10 -0.04 2.02 2.11 2kg2A12 GLN 119 HG2 -0.00 -0.12 -0.14 -0.04 2.40 2.09 2kg2A12 GLN 119 HG3 -0.01 0.04 -0.05 -0.04 2.39 2.33 2kg2A12 GLN 119 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 2kg2A12 GLN 119 HE22 -0.01 0.05 -0.06 -0.04 7.69 7.63 2kg2A12 GLN 120 H -0.00 -0.06 -0.44 -0.55 8.47 7.41 2kg2A12 GLN 120 HA -0.00 0.19 0.56 -0.75 4.36 4.35 2kg2A12 GLN 120 HB2 -0.00 -0.02 0.15 -0.04 2.15 2.24 2kg2A12 GLN 120 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 2kg2A12 GLN 120 HG2 -0.00 -0.15 0.05 -0.04 2.40 2.25 2kg2A12 GLN 120 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 2kg2A12 GLN 120 HE21 -0.00 -0.09 -0.02 -0.04 6.97 6.82 2kg2A12 GLN 120 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.69 2kg2A12 SER 121 H -0.00 0.65 0.14 -0.55 8.46 8.70 2kg2A12 SER 121 HA -0.00 0.15 0.62 -0.75 4.49 4.51 2kg2A12 SER 121 HB2 -0.00 0.05 -0.20 -0.04 3.95 3.75 2kg2A12 SER 121 HB3 -0.01 0.03 -0.05 -0.04 3.93 3.87 2kg2A12 MET 122 H -0.00 0.26 0.21 -0.55 8.47 8.39 2kg2A12 MET 122 HA -0.00 0.12 0.58 -0.75 4.52 4.47 2kg2A12 MET 122 HB2 -0.01 -0.11 0.12 -0.04 2.15 2.12 2kg2A12 MET 122 HB3 -0.01 0.13 -0.22 -0.04 2.03 1.89 2kg2A12 MET 122 HG2 -0.01 0.06 -0.01 -0.04 2.63 2.63 2kg2A12 MET 122 HG3 -0.01 0.01 -0.27 -0.04 2.56 2.25 2kg2A12 MET 122 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 2kg2A12 LEU 123 H -0.00 0.13 0.10 -0.55 8.37 8.05 2kg2A12 LEU 123 HA -0.00 -0.01 0.39 -0.75 4.35 3.97 2kg2A12 LEU 123 HB2 -0.00 -0.01 -0.01 -0.04 1.64 1.58 2kg2A12 LEU 123 HB3 -0.00 0.15 0.09 -0.04 1.64 1.83 2kg2A12 LEU 123 HG -0.00 0.00 0.04 -0.04 1.64 1.64 2kg2A12 LEU 123 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2kg2A12 LEU 123 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 2kg2A12 SER 124 H -0.00 0.17 -0.05 -0.55 8.46 8.02 2kg2A12 SER 124 HA -0.00 0.18 0.23 -0.75 4.49 4.14 2kg2A12 SER 124 HB2 -0.00 -0.02 -0.15 -0.04 3.95 3.74 2kg2A12 SER 124 HB3 -0.00 0.01 -0.00 -0.04 3.93 3.89