============================================================================= 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 0.972 -9.282 -13.912 -99.200 -91.000 HIS 19 0.900 -0.090 8.023 -15.685 -99.200 -91.000 PHE 31 1.000 1.361 4.654 -3.250 -99.200 -91.000 PHE 46 1.000 -5.342 0.680 6.704 -99.200 -91.000 TYR 56 0.840 -0.180 -1.882 5.946 -99.200 -91.000 TRP 83 1.040 10.583 -2.652 -4.765 -99.200 -91.000 TRP6 83 1.020 12.315 -2.809 -3.181 -99.200 -91.000 HIS 90 0.900 6.939 2.906 7.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kg2A4 GLY 1 HA2 0.01 -0.03 0.11 -0.51 4.01 3.58 2kg2A4 GLY 1 HA3 -0.00 -0.07 0.10 -0.51 4.01 3.52 2kg2A4 SER 2 H 0.03 0.06 0.04 -0.55 8.46 8.03 2kg2A4 SER 2 HA 0.05 0.15 0.63 -0.75 4.49 4.56 2kg2A4 SER 2 HB2 0.06 -0.04 0.17 -0.04 3.95 4.10 2kg2A4 SER 2 HB3 0.06 0.01 0.05 -0.04 3.93 4.01 2kg2A4 TYR 3 H 0.08 0.18 0.03 -0.55 8.29 8.03 2kg2A4 TYR 3 HA 0.00 0.10 0.34 -0.75 4.56 4.25 2kg2A4 TYR 3 HB2 0.01 0.16 -0.07 -0.04 3.06 3.12 2kg2A4 TYR 3 HB3 0.01 -0.05 -0.05 -0.04 2.98 2.84 2kg2A4 TYR 3 HD2 0.00 0.04 -0.12 -0.04 7.15 7.03 2kg2A4 TYR 3 HE2 0.00 -0.03 -0.13 -0.04 6.85 6.64 2kg2A4 ILE 4 H -0.51 0.22 0.01 -0.55 8.25 7.41 2kg2A4 ILE 4 HA -0.19 0.27 1.11 -0.75 4.18 4.62 2kg2A4 ILE 4 HB -0.11 -0.03 -0.04 -0.04 1.89 1.67 2kg2A4 ILE 4 HG12 -0.09 0.04 0.08 -0.04 1.49 1.49 2kg2A4 ILE 4 HG13 -0.07 -0.04 0.02 -0.04 1.21 1.08 2kg2A4 ILE 4 HG23 -0.16 -0.01 0.05 -0.04 0.93 0.78 2kg2A4 ILE 4 HD13 -0.10 0.05 -0.17 -0.04 0.88 0.62 2kg2A4 PRO 5 HA -0.15 0.03 0.42 -0.51 4.44 4.23 2kg2A4 PRO 5 HB2 0.04 -0.01 -0.13 -0.04 2.28 2.14 2kg2A4 PRO 5 HB3 0.22 -0.03 -0.08 -0.04 2.02 2.09 2kg2A4 PRO 5 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 2kg2A4 PRO 5 HG3 0.07 0.06 0.10 -0.04 2.03 2.22 2kg2A4 PRO 5 HD2 -0.07 0.11 0.28 -0.04 3.68 3.96 2kg2A4 PRO 5 HD3 -0.00 0.22 0.06 -0.04 3.65 3.88 2kg2A4 GLY 6 H 0.00 0.09 0.06 -0.55 8.43 8.04 2kg2A4 GLY 6 HA2 -0.04 0.19 0.41 -0.51 4.01 4.07 2kg2A4 GLY 6 HA3 -0.01 -0.02 0.35 -0.51 4.01 3.82 2kg2A4 GLN 7 H -0.02 0.50 -0.86 -0.55 8.47 7.54 2kg2A4 GLN 7 HA -0.00 0.01 0.59 -0.75 4.36 4.21 2kg2A4 GLN 7 HB2 0.01 0.01 0.16 -0.04 2.15 2.28 2kg2A4 GLN 7 HB3 -0.01 0.08 0.14 -0.04 2.02 2.20 2kg2A4 GLN 7 HG2 -0.01 0.11 -0.32 -0.04 2.40 2.15 2kg2A4 GLN 7 HG3 -0.00 0.00 0.23 -0.04 2.39 2.58 2kg2A4 GLN 7 HE21 0.01 0.32 0.14 -0.04 6.97 7.40 2kg2A4 GLN 7 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 2kg2A4 PRO 8 HA -0.01 0.15 0.55 -0.51 4.44 4.62 2kg2A4 PRO 8 HB2 -0.01 -0.13 0.24 -0.04 2.28 2.35 2kg2A4 PRO 8 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 2kg2A4 PRO 8 HG2 -0.00 -0.30 0.22 -0.04 2.03 1.91 2kg2A4 PRO 8 HG3 -0.00 0.07 0.13 -0.04 2.03 2.18 2kg2A4 PRO 8 HD2 -0.00 0.22 0.19 -0.04 3.68 4.05 2kg2A4 PRO 8 HD3 -0.00 0.33 0.29 -0.04 3.65 4.22 2kg2A4 VAL 9 H -0.01 -0.12 0.19 -0.55 8.24 7.75 2kg2A4 VAL 9 HA -0.01 0.22 0.57 -0.75 4.13 4.16 2kg2A4 VAL 9 HB -0.00 0.01 -0.01 -0.04 2.12 2.08 2kg2A4 VAL 9 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.85 2kg2A4 VAL 9 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.87 2kg2A4 THR 10 H -0.00 -0.00 0.21 -0.55 8.28 7.94 2kg2A4 THR 10 HA -0.00 0.16 0.48 -0.75 4.39 4.27 2kg2A4 THR 10 HB -0.00 0.00 0.11 -0.04 4.32 4.39 2kg2A4 THR 10 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 2kg2A4 ALA 11 H -0.00 -0.06 -0.06 -0.55 8.40 7.74 2kg2A4 ALA 11 HA -0.00 0.34 0.99 -0.75 4.34 4.91 2kg2A4 ALA 11 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.32 2kg2A4 VAL 12 H -0.00 0.35 0.16 -0.55 8.24 8.19 2kg2A4 VAL 12 HA -0.00 0.23 0.86 -0.75 4.13 4.46 2kg2A4 VAL 12 HB -0.01 -0.07 0.16 -0.04 2.12 2.16 2kg2A4 VAL 12 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.76 2kg2A4 VAL 12 HG23 -0.00 0.04 -0.15 -0.04 0.95 0.79 2kg2A4 VAL 13 H 0.01 0.24 0.09 -0.55 8.24 8.03 2kg2A4 VAL 13 HA 0.01 0.23 1.00 -0.75 4.13 4.62 2kg2A4 VAL 13 HB 0.02 -0.05 -0.08 -0.04 2.12 1.97 2kg2A4 VAL 13 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 2kg2A4 VAL 13 HG23 0.01 0.05 -0.22 -0.04 0.95 0.74 2kg2A4 GLN 14 H 0.01 0.76 0.36 -0.55 8.47 9.06 2kg2A4 GLN 14 HA 0.05 0.16 0.88 -0.75 4.36 4.70 2kg2A4 GLN 14 HB2 0.01 0.08 0.02 -0.04 2.15 2.22 2kg2A4 GLN 14 HB3 0.01 0.01 -0.26 -0.04 2.02 1.73 2kg2A4 GLN 14 HG2 -0.01 0.01 -0.13 -0.04 2.40 2.22 2kg2A4 GLN 14 HG3 -0.01 0.07 0.03 -0.04 2.39 2.44 2kg2A4 GLN 14 HE21 -0.03 0.01 -0.21 -0.04 6.97 6.69 2kg2A4 GLN 14 HE22 -0.02 -0.00 -0.08 -0.04 7.69 7.54 2kg2A4 ARG 15 H 0.03 0.20 0.18 -0.55 8.46 8.33 2kg2A4 ARG 15 HA -0.02 0.20 1.18 -0.75 4.34 4.95 2kg2A4 ARG 15 HB2 -0.09 0.02 0.02 -0.04 1.90 1.80 2kg2A4 ARG 15 HB3 -0.04 -0.05 -0.04 -0.04 1.80 1.63 2kg2A4 ARG 15 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 2kg2A4 ARG 15 HG3 0.02 -0.01 0.08 -0.04 1.67 1.72 2kg2A4 ARG 15 HD2 -0.01 0.01 -0.57 -0.04 3.22 2.60 2kg2A4 ARG 15 HD3 -0.05 -0.01 -0.20 -0.04 3.22 2.93 2kg2A4 VAL 16 H -0.03 0.80 0.45 -0.55 8.24 8.91 2kg2A4 VAL 16 HA -0.02 0.29 0.87 -0.75 4.13 4.52 2kg2A4 VAL 16 HB -0.06 0.04 -0.27 -0.04 2.12 1.79 2kg2A4 VAL 16 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.75 2kg2A4 VAL 16 HG23 -0.06 0.02 -0.21 -0.04 0.95 0.66 2kg2A4 GLU 17 H -0.02 0.24 0.07 -0.55 8.60 8.35 2kg2A4 GLU 17 HA 0.04 0.31 1.16 -0.75 4.29 5.05 2kg2A4 GLU 17 HB2 0.02 -0.00 -0.17 -0.04 2.09 1.90 2kg2A4 GLU 17 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 2kg2A4 GLU 17 HG2 0.19 -0.04 -0.22 -0.04 2.34 2.22 2kg2A4 GLU 17 HG3 0.09 0.12 -0.13 -0.04 2.34 2.38 2kg2A4 ILE 18 H 0.08 0.39 0.21 -0.55 8.25 8.39 2kg2A4 ILE 18 HA 0.05 0.14 0.86 -0.75 4.18 4.47 2kg2A4 ILE 18 HB 0.17 -0.06 0.12 -0.04 1.89 2.08 2kg2A4 ILE 18 HG12 0.32 0.08 0.03 -0.04 1.49 1.88 2kg2A4 ILE 18 HG13 0.10 0.04 -0.41 -0.04 1.21 0.89 2kg2A4 ILE 18 HG23 0.11 0.02 -0.06 -0.04 0.93 0.95 2kg2A4 ILE 18 HD13 0.03 -0.05 -0.10 -0.04 0.88 0.73 2kg2A4 HIS 19 H 0.09 0.11 0.22 -0.55 8.41 8.29 2kg2A4 HIS 19 HA 0.01 0.06 0.79 -0.75 4.63 4.74 2kg2A4 HIS 19 HB2 0.01 -0.03 0.12 -0.04 3.26 3.33 2kg2A4 HIS 19 HB3 0.00 0.07 0.04 -0.04 3.20 3.27 2kg2A4 HIS 19 HD2 0.00 0.02 0.00 -0.04 6.97 6.95 2kg2A4 HIS 19 HE1 0.00 0.00 -0.06 -0.04 7.75 7.65 2kg2A4 LYS 20 H 0.04 -0.02 -0.09 -0.55 8.42 7.79 2kg2A4 LYS 20 HA 0.01 0.17 0.40 -0.75 4.32 4.15 2kg2A4 LYS 20 HB2 -0.01 0.02 -0.03 -0.04 1.87 1.81 2kg2A4 LYS 20 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 2kg2A4 LYS 20 HG2 -0.03 -0.08 0.05 -0.04 1.46 1.35 2kg2A4 LYS 20 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 2kg2A4 LYS 20 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.63 2kg2A4 LYS 20 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 2kg2A4 LYS 20 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 2kg2A4 LYS 20 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.86 2kg2A4 LEU 21 H -0.00 0.34 0.26 -0.55 8.37 8.43 2kg2A4 LEU 21 HA 0.01 0.11 0.85 -0.75 4.35 4.57 2kg2A4 LEU 21 HB2 0.02 -0.00 0.04 -0.04 1.64 1.66 2kg2A4 LEU 21 HB3 -0.00 0.24 0.19 -0.04 1.64 2.03 2kg2A4 LEU 21 HG -0.00 0.07 -0.43 -0.04 1.64 1.24 2kg2A4 LEU 21 HD13 0.01 -0.02 0.09 -0.04 0.93 0.97 2kg2A4 LEU 21 HD23 0.00 -0.07 -0.07 -0.04 0.89 0.72 2kg2A4 ARG 22 H -0.00 0.16 0.14 -0.55 8.46 8.21 2kg2A4 ARG 22 HA -0.02 0.26 1.06 -0.75 4.34 4.89 2kg2A4 ARG 22 HB2 -0.01 -0.05 0.14 -0.04 1.90 1.94 2kg2A4 ARG 22 HB3 -0.01 0.08 -0.04 -0.04 1.80 1.79 2kg2A4 ARG 22 HG2 -0.01 0.07 -0.09 -0.04 1.67 1.60 2kg2A4 ARG 22 HG3 -0.01 -0.07 -0.09 -0.04 1.67 1.47 2kg2A4 ARG 22 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 2kg2A4 ARG 22 HD3 -0.01 0.04 -0.06 -0.04 3.22 3.15 2kg2A4 GLN 23 H -0.02 0.64 0.06 -0.55 8.47 8.61 2kg2A4 GLN 23 HA -0.01 0.15 0.84 -0.75 4.36 4.58 2kg2A4 GLN 23 HB2 -0.03 -0.03 0.07 -0.04 2.15 2.13 2kg2A4 GLN 23 HB3 -0.01 0.00 0.02 -0.04 2.02 1.98 2kg2A4 GLN 23 HG2 -0.01 0.14 -0.21 -0.04 2.40 2.28 2kg2A4 GLN 23 HG3 -0.03 -0.01 -0.32 -0.04 2.39 1.99 2kg2A4 GLN 23 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 2kg2A4 GLN 23 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 2kg2A4 GLY 24 H -0.01 0.21 0.01 -0.55 8.43 8.09 2kg2A4 GLY 24 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 2kg2A4 GLY 24 HA3 -0.01 0.03 0.45 -0.51 4.01 3.97 2kg2A4 GLU 25 H -0.01 0.19 0.28 -0.55 8.60 8.51 2kg2A4 GLU 25 HA -0.01 0.22 0.83 -0.75 4.29 4.57 2kg2A4 GLU 25 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.12 2kg2A4 GLU 25 HB3 -0.01 0.02 0.18 -0.04 1.99 2.14 2kg2A4 GLU 25 HG2 -0.01 0.07 -0.09 -0.04 2.34 2.27 2kg2A4 GLU 25 HG3 -0.01 -0.11 -0.16 -0.04 2.34 2.02 2kg2A4 ASN 26 H -0.02 0.32 -0.20 -0.55 8.53 8.09 2kg2A4 ASN 26 HA -0.03 0.21 0.91 -0.75 4.76 5.11 2kg2A4 ASN 26 HB2 -0.04 -0.00 -0.17 -0.04 2.88 2.63 2kg2A4 ASN 26 HB3 -0.04 0.04 0.04 -0.04 2.79 2.79 2kg2A4 ASN 26 HD21 -0.02 0.46 0.17 -0.04 7.03 7.59 2kg2A4 ASN 26 HD22 -0.02 -0.08 0.03 -0.04 7.74 7.62 2kg2A4 LEU 27 H -0.04 0.24 0.13 -0.55 8.37 8.16 2kg2A4 LEU 27 HA -0.03 0.21 1.06 -0.75 4.35 4.84 2kg2A4 LEU 27 HB2 -0.03 -0.05 -0.03 -0.04 1.64 1.49 2kg2A4 LEU 27 HB3 -0.04 0.06 0.25 -0.04 1.64 1.87 2kg2A4 LEU 27 HG -0.03 0.04 -0.04 -0.04 1.64 1.57 2kg2A4 LEU 27 HD13 -0.03 0.03 -0.09 -0.04 0.93 0.80 2kg2A4 LEU 27 HD23 -0.02 0.00 -0.25 -0.04 0.89 0.59 2kg2A4 ILE 28 H -0.04 0.77 0.37 -0.55 8.25 8.80 2kg2A4 ILE 28 HA -0.10 0.36 0.97 -0.75 4.18 4.65 2kg2A4 ILE 28 HB -0.08 -0.15 -0.07 -0.04 1.89 1.55 2kg2A4 ILE 28 HG12 -0.06 0.07 -0.52 -0.04 1.49 0.94 2kg2A4 ILE 28 HG13 -0.05 -0.02 -0.22 -0.04 1.21 0.88 2kg2A4 ILE 28 HG23 -0.16 0.01 0.07 -0.04 0.93 0.81 2kg2A4 ILE 28 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.73 2kg2A4 LEU 29 H -0.23 0.37 0.19 -0.55 8.37 8.15 2kg2A4 LEU 29 HA -0.04 0.22 0.54 -0.75 4.35 4.32 2kg2A4 LEU 29 HB2 -0.64 0.15 0.15 -0.04 1.64 1.26 2kg2A4 LEU 29 HB3 -0.14 -0.15 0.15 -0.04 1.64 1.46 2kg2A4 LEU 29 HG 0.02 -0.02 -0.05 -0.04 1.64 1.55 2kg2A4 LEU 29 HD13 -0.11 0.09 -0.11 -0.04 0.93 0.75 2kg2A4 LEU 29 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 2kg2A4 GLY 30 H -0.13 0.09 -0.61 -0.55 8.43 7.23 2kg2A4 GLY 30 HA2 -0.02 0.06 0.25 -0.51 4.01 3.79 2kg2A4 GLY 30 HA3 0.04 -0.01 0.54 -0.51 4.01 4.07 2kg2A4 PHE 31 H -0.11 0.25 -0.60 -0.55 8.34 7.33 2kg2A4 PHE 31 HA -0.01 0.18 0.57 -0.75 4.62 4.61 2kg2A4 PHE 31 HB2 -0.02 0.04 0.12 -0.04 3.15 3.25 2kg2A4 PHE 31 HB3 -0.02 -0.17 0.12 -0.04 3.06 2.95 2kg2A4 PHE 31 HD2 -0.02 0.19 -0.09 -0.04 7.28 7.32 2kg2A4 PHE 31 HE2 -0.02 -0.01 -0.11 -0.04 7.38 7.20 2kg2A4 PHE 31 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.17 2kg2A4 SER 32 H 0.19 0.59 0.34 -0.55 8.46 9.03 2kg2A4 SER 32 HA -0.04 0.21 0.76 -0.75 4.49 4.68 2kg2A4 SER 32 HB2 0.05 -0.00 0.19 -0.04 3.95 4.15 2kg2A4 SER 32 HB3 0.04 0.10 0.01 -0.04 3.93 4.03 2kg2A4 ILE 33 H 0.01 0.30 0.20 -0.55 8.25 8.21 2kg2A4 ILE 33 HA 0.00 0.28 1.05 -0.75 4.18 4.76 2kg2A4 ILE 33 HB -0.17 -0.12 0.10 -0.04 1.89 1.67 2kg2A4 ILE 33 HG12 -0.41 0.03 -0.08 -0.04 1.49 0.99 2kg2A4 ILE 33 HG13 -0.68 0.01 -0.45 -0.04 1.21 0.04 2kg2A4 ILE 33 HG23 0.02 0.02 -0.38 -0.04 0.93 0.54 2kg2A4 ILE 33 HD13 -0.49 -0.00 -0.11 -0.04 0.88 0.24 2kg2A4 GLY 34 H -0.37 0.32 0.34 -0.55 8.43 8.17 2kg2A4 GLY 34 HA2 0.11 0.23 0.96 -0.51 4.01 4.80 2kg2A4 GLY 34 HA3 -0.15 0.05 0.34 -0.51 4.01 3.74 2kg2A4 GLY 35 H -0.47 -0.13 0.22 -0.55 8.43 7.50 2kg2A4 GLY 35 HA2 0.05 -0.15 0.36 -0.51 4.01 3.77 2kg2A4 GLY 35 HA3 0.18 0.34 1.03 -0.51 4.01 5.06 2kg2A4 GLY 36 H 0.06 -0.05 0.01 -0.55 8.43 7.91 2kg2A4 GLY 36 HA2 0.12 0.31 0.81 -0.51 4.01 4.74 2kg2A4 GLY 36 HA3 0.07 0.07 0.30 -0.51 4.01 3.93 2kg2A4 ILE 37 H 0.06 0.24 0.08 -0.55 8.25 8.08 2kg2A4 ILE 37 HA 0.05 0.23 0.32 -0.75 4.18 4.02 2kg2A4 ILE 37 HB 0.03 0.11 0.11 -0.04 1.89 2.09 2kg2A4 ILE 37 HG12 0.04 0.05 -0.47 -0.04 1.49 1.07 2kg2A4 ILE 37 HG13 0.03 0.08 -0.12 -0.04 1.21 1.15 2kg2A4 ILE 37 HG23 0.03 0.01 0.00 -0.04 0.93 0.93 2kg2A4 ILE 37 HD13 0.04 -0.09 -0.30 -0.04 0.88 0.50 2kg2A4 ASP 38 H 0.06 -0.14 -0.55 -0.55 8.40 7.22 2kg2A4 ASP 38 HA 0.04 0.20 0.62 -0.75 4.63 4.73 2kg2A4 ASP 38 HB2 0.06 -0.10 0.16 -0.04 2.71 2.80 2kg2A4 ASP 38 HB3 0.09 -0.20 0.11 -0.04 2.70 2.65 2kg2A4 GLN 39 H 0.06 0.37 -0.33 -0.55 8.47 8.03 2kg2A4 GLN 39 HA 0.03 0.19 0.77 -0.75 4.36 4.60 2kg2A4 GLN 39 HB2 0.10 0.10 -0.22 -0.04 2.15 2.09 2kg2A4 GLN 39 HB3 0.06 0.03 0.01 -0.04 2.02 2.07 2kg2A4 GLN 39 HG2 0.08 -0.18 -0.36 -0.04 2.40 1.90 2kg2A4 GLN 39 HG3 0.09 0.18 -0.17 -0.04 2.39 2.44 2kg2A4 GLN 39 HE21 -0.08 -0.02 -0.08 -0.04 6.97 6.75 2kg2A4 GLN 39 HE22 -0.01 0.07 -0.02 -0.04 7.69 7.70 2kg2A4 ASP 40 H 0.05 0.18 0.02 -0.55 8.40 8.11 2kg2A4 ASP 40 HA 0.04 0.33 0.97 -0.75 4.63 5.21 2kg2A4 ASP 40 HB2 0.02 0.06 -0.06 -0.04 2.71 2.69 2kg2A4 ASP 40 HB3 0.02 -0.11 0.06 -0.04 2.70 2.63 2kg2A4 PRO 41 HA 0.06 -0.02 0.07 -0.51 4.44 4.05 2kg2A4 PRO 41 HB2 0.02 0.22 -0.07 -0.04 2.28 2.41 2kg2A4 PRO 41 HB3 0.04 0.04 -0.17 -0.04 2.02 1.89 2kg2A4 PRO 41 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 2kg2A4 PRO 41 HG3 0.03 0.15 0.06 -0.04 2.03 2.24 2kg2A4 PRO 41 HD2 0.03 0.11 0.22 -0.04 3.68 4.00 2kg2A4 PRO 41 HD3 0.05 0.19 0.06 -0.04 3.65 3.91 2kg2A4 SER 42 H 0.02 0.06 -0.44 -0.55 8.46 7.55 2kg2A4 SER 42 HA 0.00 0.20 0.25 -0.75 4.49 4.19 2kg2A4 SER 42 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 2kg2A4 SER 42 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.85 2kg2A4 GLN 43 H 0.02 0.30 -0.36 -0.55 8.47 7.89 2kg2A4 GLN 43 HA -0.00 0.24 0.88 -0.75 4.36 4.73 2kg2A4 GLN 43 HB2 0.01 -0.01 0.16 -0.04 2.15 2.26 2kg2A4 GLN 43 HB3 0.00 -0.00 -0.07 -0.04 2.02 1.91 2kg2A4 GLN 43 HG2 0.02 0.22 0.03 -0.04 2.40 2.63 2kg2A4 GLN 43 HG3 0.02 -0.04 -0.01 -0.04 2.39 2.31 2kg2A4 GLN 43 HE21 0.01 0.01 -0.03 -0.04 6.97 6.93 2kg2A4 GLN 43 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2kg2A4 ASN 44 H 0.02 0.23 -0.35 -0.55 8.53 7.89 2kg2A4 ASN 44 HA 0.06 0.20 0.87 -0.75 4.76 5.14 2kg2A4 ASN 44 HB2 0.09 0.02 -0.10 -0.04 2.88 2.84 2kg2A4 ASN 44 HB3 0.20 -0.20 -0.16 -0.04 2.79 2.59 2kg2A4 ASN 44 HD21 0.06 0.07 -0.54 -0.04 7.03 6.59 2kg2A4 ASN 44 HD22 0.07 -0.11 -0.07 -0.04 7.74 7.60 2kg2A4 PRO 45 HA -0.25 0.16 0.23 -0.51 4.44 4.07 2kg2A4 PRO 45 HB2 -1.10 0.06 0.01 -0.04 2.28 1.22 2kg2A4 PRO 45 HB3 -0.24 0.08 0.10 -0.04 2.02 1.92 2kg2A4 PRO 45 HG2 0.33 -0.14 0.13 -0.04 2.03 2.31 2kg2A4 PRO 45 HG3 0.14 0.08 0.10 -0.04 2.03 2.31 2kg2A4 PRO 45 HD2 0.24 0.07 0.17 -0.04 3.68 4.12 2kg2A4 PRO 45 HD3 0.06 0.25 0.24 -0.04 3.65 4.15 2kg2A4 PHE 46 H -0.06 0.13 -0.04 -0.55 8.34 7.82 2kg2A4 PHE 46 HA -0.17 0.30 0.88 -0.75 4.62 4.88 2kg2A4 PHE 46 HB2 -1.02 -0.05 0.01 -0.04 3.15 2.05 2kg2A4 PHE 46 HB3 -0.34 0.10 0.15 -0.04 3.06 2.92 2kg2A4 PHE 46 HD2 0.12 0.02 -0.03 -0.04 7.28 7.35 2kg2A4 PHE 46 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 2kg2A4 PHE 46 HZ 0.04 0.05 -0.02 -0.04 7.32 7.36 2kg2A4 SER 47 H -0.11 0.11 -0.52 -0.55 8.46 7.39 2kg2A4 SER 47 HA -0.11 0.36 0.91 -0.75 4.49 4.89 2kg2A4 SER 47 HB2 0.19 -0.04 -0.14 -0.04 3.95 3.92 2kg2A4 SER 47 HB3 0.08 0.03 -0.09 -0.04 3.93 3.91 2kg2A4 GLU 48 H -0.07 0.07 -0.23 -0.55 8.60 7.82 2kg2A4 GLU 48 HA -0.02 0.20 0.26 -0.75 4.29 3.97 2kg2A4 GLU 48 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.05 2kg2A4 GLU 48 HB3 -0.04 0.20 0.12 -0.04 1.99 2.23 2kg2A4 GLU 48 HG2 -0.11 0.13 0.04 -0.04 2.34 2.36 2kg2A4 GLU 48 HG3 -0.06 -0.05 -0.26 -0.04 2.34 1.93 2kg2A4 ASP 49 H -0.05 -0.01 -0.69 -0.55 8.40 7.11 2kg2A4 ASP 49 HA -0.02 0.06 0.37 -0.75 4.63 4.29 2kg2A4 ASP 49 HB2 -0.01 0.02 -0.01 -0.04 2.71 2.67 2kg2A4 ASP 49 HB3 -0.02 -0.04 -0.08 -0.04 2.70 2.52 2kg2A4 LYS 50 H -0.02 0.15 -0.47 -0.55 8.42 7.53 2kg2A4 LYS 50 HA -0.00 0.19 0.56 -0.75 4.32 4.31 2kg2A4 LYS 50 HB2 -0.00 -0.20 0.18 -0.04 1.87 1.81 2kg2A4 LYS 50 HB3 -0.00 0.01 0.14 -0.04 1.79 1.90 2kg2A4 LYS 50 HG2 -0.00 0.13 -0.10 -0.04 1.46 1.45 2kg2A4 LYS 50 HG3 -0.01 -0.03 -0.34 -0.04 1.46 1.04 2kg2A4 LYS 50 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.60 2kg2A4 LYS 50 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2kg2A4 LYS 50 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2kg2A4 LYS 50 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.94 2kg2A4 THR 51 H 0.00 0.10 0.12 -0.55 8.28 7.96 2kg2A4 THR 51 HA 0.01 0.24 0.48 -0.75 4.39 4.37 2kg2A4 THR 51 HB 0.01 0.14 -0.09 -0.04 4.32 4.33 2kg2A4 THR 51 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 2kg2A4 ASP 52 H 0.01 0.11 0.05 -0.55 8.40 8.02 2kg2A4 ASP 52 HA 0.02 0.07 0.67 -0.75 4.63 4.63 2kg2A4 ASP 52 HB2 0.02 0.10 0.07 -0.04 2.71 2.85 2kg2A4 ASP 52 HB3 0.01 -0.04 0.10 -0.04 2.70 2.72 2kg2A4 LYS 53 H 0.04 0.15 0.28 -0.55 8.42 8.34 2kg2A4 LYS 53 HA 0.13 0.14 0.49 -0.75 4.32 4.33 2kg2A4 LYS 53 HB2 0.06 -0.02 -0.02 -0.04 1.87 1.85 2kg2A4 LYS 53 HB3 0.09 -0.19 -0.14 -0.04 1.79 1.51 2kg2A4 LYS 53 HG2 0.06 -0.01 -0.11 -0.04 1.46 1.36 2kg2A4 LYS 53 HG3 0.04 0.14 0.09 -0.04 1.46 1.69 2kg2A4 LYS 53 HD2 0.04 -0.11 -0.02 -0.04 1.69 1.57 2kg2A4 LYS 53 HD3 0.06 0.11 -0.15 -0.04 1.68 1.66 2kg2A4 LYS 53 HE2 0.03 0.09 0.09 -0.04 2.99 3.16 2kg2A4 LYS 53 HE3 0.04 -0.04 0.08 -0.04 2.99 3.02 2kg2A4 GLY 54 H 0.17 0.11 0.20 -0.55 8.43 8.36 2kg2A4 GLY 54 HA2 0.08 -0.06 0.35 -0.51 4.01 3.87 2kg2A4 GLY 54 HA3 0.12 0.32 0.61 -0.51 4.01 4.54 2kg2A4 ILE 55 H 0.07 0.35 0.12 -0.55 8.25 8.24 2kg2A4 ILE 55 HA -0.13 -0.06 0.57 -0.75 4.18 3.80 2kg2A4 ILE 55 HB 0.07 0.15 0.10 -0.04 1.89 2.16 2kg2A4 ILE 55 HG12 0.05 0.04 -0.00 -0.04 1.49 1.53 2kg2A4 ILE 55 HG13 0.08 0.03 -0.09 -0.04 1.21 1.20 2kg2A4 ILE 55 HG23 -0.03 -0.04 -0.13 -0.04 0.93 0.69 2kg2A4 ILE 55 HD13 -0.04 -0.04 -0.24 -0.04 0.88 0.52 2kg2A4 TYR 56 H -0.49 0.01 0.26 -0.55 8.29 7.51 2kg2A4 TYR 56 HA -0.02 0.01 0.58 -0.75 4.56 4.38 2kg2A4 TYR 56 HB2 -0.06 -0.02 -0.05 -0.04 3.06 2.88 2kg2A4 TYR 56 HB3 0.01 0.23 -0.21 -0.04 2.98 2.97 2kg2A4 TYR 56 HD2 0.09 0.08 -0.43 -0.04 7.15 6.86 2kg2A4 TYR 56 HE2 0.25 0.05 -0.02 -0.04 6.85 7.09 2kg2A4 VAL 57 H 0.03 0.13 0.08 -0.55 8.24 7.92 2kg2A4 VAL 57 HA 0.09 0.44 0.70 -0.75 4.13 4.60 2kg2A4 VAL 57 HB -0.13 -0.03 -0.06 -0.04 2.12 1.85 2kg2A4 VAL 57 HG13 0.05 0.02 -0.31 -0.04 0.97 0.69 2kg2A4 VAL 57 HG23 -0.29 0.03 -0.11 -0.04 0.95 0.54 2kg2A4 THR 58 H 0.09 0.20 -0.11 -0.55 8.28 7.92 2kg2A4 THR 58 HA 0.09 0.20 0.83 -0.75 4.39 4.77 2kg2A4 THR 58 HB 0.26 0.08 -0.03 -0.04 4.32 4.59 2kg2A4 THR 58 HG23 0.43 0.00 -0.17 -0.04 1.22 1.44 2kg2A4 ARG 59 H 0.09 0.02 0.02 -0.55 8.46 8.03 2kg2A4 ARG 59 HA 0.06 0.19 0.68 -0.75 4.34 4.51 2kg2A4 ARG 59 HB2 0.08 -0.17 0.07 -0.04 1.90 1.84 2kg2A4 ARG 59 HB3 0.06 0.15 -0.06 -0.04 1.80 1.91 2kg2A4 ARG 59 HG2 0.10 -0.06 -0.45 -0.04 1.67 1.22 2kg2A4 ARG 59 HG3 0.06 0.02 -0.07 -0.04 1.67 1.64 2kg2A4 ARG 59 HD2 0.06 -0.00 0.03 -0.04 3.22 3.27 2kg2A4 ARG 59 HD3 0.08 0.09 0.19 -0.04 3.22 3.54 2kg2A4 VAL 60 H 0.04 0.21 0.04 -0.55 8.24 7.98 2kg2A4 VAL 60 HA 0.16 0.13 0.97 -0.75 4.13 4.64 2kg2A4 VAL 60 HB 0.05 -0.18 0.10 -0.04 2.12 2.05 2kg2A4 VAL 60 HG13 -0.04 0.06 -0.32 -0.04 0.97 0.63 2kg2A4 VAL 60 HG23 0.01 0.05 -0.23 -0.04 0.95 0.74 2kg2A4 SER 61 H 0.10 0.05 0.01 -0.55 8.46 8.08 2kg2A4 SER 61 HA 0.04 0.25 0.55 -0.75 4.49 4.57 2kg2A4 SER 61 HB2 0.07 -0.00 0.09 -0.04 3.95 4.07 2kg2A4 SER 61 HB3 0.05 -0.20 0.13 -0.04 3.93 3.87 2kg2A4 GLU 62 H 0.02 0.27 0.16 -0.55 8.60 8.51 2kg2A4 GLU 62 HA 0.02 0.08 0.23 -0.75 4.29 3.86 2kg2A4 GLU 62 HB2 0.01 0.05 0.13 -0.04 2.09 2.25 2kg2A4 GLU 62 HB3 0.02 0.04 0.12 -0.04 1.99 2.12 2kg2A4 GLU 62 HG2 0.02 -0.04 0.07 -0.04 2.34 2.34 2kg2A4 GLU 62 HG3 0.01 0.04 -0.25 -0.04 2.34 2.10 2kg2A4 GLY 63 H 0.02 -0.10 -0.79 -0.55 8.43 7.01 2kg2A4 GLY 63 HA2 0.01 0.13 0.26 -0.51 4.01 3.90 2kg2A4 GLY 63 HA3 0.01 0.07 0.43 -0.51 4.01 4.01 2kg2A4 GLY 64 H 0.02 0.32 -0.05 -0.55 8.43 8.17 2kg2A4 GLY 64 HA2 0.01 0.36 0.93 -0.51 4.01 4.79 2kg2A4 GLY 64 HA3 0.02 -0.04 0.28 -0.51 4.01 3.76 2kg2A4 PRO 65 HA -0.02 0.12 0.20 -0.51 4.44 4.24 2kg2A4 PRO 65 HB2 0.06 -0.10 0.17 -0.04 2.28 2.36 2kg2A4 PRO 65 HB3 0.04 0.10 0.17 -0.04 2.02 2.29 2kg2A4 PRO 65 HG2 0.07 0.14 0.06 -0.04 2.03 2.26 2kg2A4 PRO 65 HG3 0.04 0.33 0.05 -0.04 2.03 2.41 2kg2A4 PRO 65 HD2 0.04 -0.01 0.12 -0.04 3.68 3.79 2kg2A4 PRO 65 HD3 0.02 0.22 0.20 -0.04 3.65 4.05 2kg2A4 ALA 66 H 0.08 0.11 -0.16 -0.55 8.40 7.88 2kg2A4 ALA 66 HA 0.07 0.06 0.48 -0.75 4.34 4.20 2kg2A4 ALA 66 HB3 0.16 0.00 0.20 -0.04 1.41 1.74 2kg2A4 GLU 67 H 0.02 0.13 0.05 -0.55 8.60 8.26 2kg2A4 GLU 67 HA -0.02 0.19 0.37 -0.75 4.29 4.07 2kg2A4 GLU 67 HB2 -0.01 0.04 -0.01 -0.04 2.09 2.07 2kg2A4 GLU 67 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.91 2kg2A4 GLU 67 HG2 0.01 0.20 0.14 -0.04 2.34 2.65 2kg2A4 GLU 67 HG3 -0.00 0.07 -0.17 -0.04 2.34 2.19 2kg2A4 ILE 68 H -0.01 0.37 -0.24 -0.55 8.25 7.82 2kg2A4 ILE 68 HA -0.02 0.05 0.34 -0.75 4.18 3.79 2kg2A4 ILE 68 HB -0.03 -0.10 -0.02 -0.04 1.89 1.69 2kg2A4 ILE 68 HG12 -0.01 0.07 -0.17 -0.04 1.49 1.33 2kg2A4 ILE 68 HG13 -0.02 -0.05 -0.21 -0.04 1.21 0.90 2kg2A4 ILE 68 HG23 -0.07 0.00 -0.15 -0.04 0.93 0.67 2kg2A4 ILE 68 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.76 2kg2A4 ALA 69 H -0.03 0.50 -0.15 -0.55 8.40 8.17 2kg2A4 ALA 69 HA -0.06 0.08 0.51 -0.75 4.34 4.12 2kg2A4 ALA 69 HB3 -0.05 -0.06 0.15 -0.04 1.41 1.42 2kg2A4 GLY 70 H -0.04 0.33 0.05 -0.55 8.43 8.23 2kg2A4 GLY 70 HA2 -0.04 0.12 0.17 -0.51 4.01 3.75 2kg2A4 GLY 70 HA3 -0.04 0.16 0.78 -0.51 4.01 4.40 2kg2A4 LEU 71 H -0.07 0.46 0.24 -0.55 8.37 8.46 2kg2A4 LEU 71 HA -0.13 0.10 0.70 -0.75 4.35 4.27 2kg2A4 LEU 71 HB2 -0.20 -0.01 0.03 -0.04 1.64 1.42 2kg2A4 LEU 71 HB3 -0.16 -0.07 0.13 -0.04 1.64 1.49 2kg2A4 LEU 71 HG -0.51 -0.09 -0.21 -0.04 1.64 0.79 2kg2A4 LEU 71 HD13 -0.28 0.01 -0.11 -0.04 0.93 0.51 2kg2A4 LEU 71 HD23 -1.09 -0.00 -0.09 -0.04 0.89 -0.33 2kg2A4 GLN 72 H -0.12 0.21 0.11 -0.55 8.47 8.13 2kg2A4 GLN 72 HA -0.07 0.10 0.78 -0.75 4.36 4.41 2kg2A4 GLN 72 HB2 -0.07 0.00 -0.04 -0.04 2.15 2.00 2kg2A4 GLN 72 HB3 -0.06 0.05 -0.06 -0.04 2.02 1.92 2kg2A4 GLN 72 HG2 -0.05 0.19 -0.42 -0.04 2.40 2.08 2kg2A4 GLN 72 HG3 -0.04 0.02 -0.11 -0.04 2.39 2.23 2kg2A4 GLN 72 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.82 2kg2A4 GLN 72 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.57 2kg2A4 ILE 73 H -0.09 0.12 -0.01 -0.55 8.25 7.73 2kg2A4 ILE 73 HA -0.22 -0.07 0.13 -0.75 4.18 3.27 2kg2A4 ILE 73 HB -0.11 0.05 -0.01 -0.04 1.89 1.77 2kg2A4 ILE 73 HG12 -0.04 -0.16 -0.41 -0.04 1.49 0.84 2kg2A4 ILE 73 HG13 -0.04 -0.04 -0.04 -0.04 1.21 1.05 2kg2A4 ILE 73 HG23 -0.39 0.01 -0.18 -0.04 0.93 0.33 2kg2A4 ILE 73 HD13 0.03 0.06 -0.01 -0.04 0.88 0.93 2kg2A4 GLY 74 H -0.58 0.47 0.28 -0.55 8.43 8.05 2kg2A4 GLY 74 HA2 -0.84 0.00 0.39 -0.51 4.01 3.05 2kg2A4 GLY 74 HA3 -0.40 0.13 0.52 -0.51 4.01 3.75 2kg2A4 ASP 75 H -0.18 -0.15 0.10 -0.55 8.40 7.62 2kg2A4 ASP 75 HA -0.07 0.25 0.75 -0.75 4.63 4.81 2kg2A4 ASP 75 HB2 -0.07 -0.08 0.11 -0.04 2.71 2.62 2kg2A4 ASP 75 HB3 -0.12 0.40 0.08 -0.04 2.70 3.03 2kg2A4 LYS 76 H -0.02 0.11 0.10 -0.55 8.42 8.06 2kg2A4 LYS 76 HA 0.11 0.16 0.45 -0.75 4.32 4.28 2kg2A4 LYS 76 HB2 0.01 -0.20 0.19 -0.04 1.87 1.83 2kg2A4 LYS 76 HB3 0.04 0.09 -0.04 -0.04 1.79 1.84 2kg2A4 LYS 76 HG2 -0.01 0.01 -0.51 -0.04 1.46 0.91 2kg2A4 LYS 76 HG3 0.00 -0.06 -0.12 -0.04 1.46 1.24 2kg2A4 LYS 76 HD2 0.04 0.02 -0.14 -0.04 1.69 1.58 2kg2A4 LYS 76 HD3 -0.01 0.12 0.05 -0.04 1.68 1.80 2kg2A4 LYS 76 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.86 2kg2A4 LYS 76 HE3 -0.02 -0.14 -0.04 -0.04 2.99 2.75 2kg2A4 ILE 77 H 0.08 0.48 0.25 -0.55 8.25 8.51 2kg2A4 ILE 77 HA 0.01 0.23 0.80 -0.75 4.18 4.46 2kg2A4 ILE 77 HB 0.07 0.05 0.04 -0.04 1.89 2.00 2kg2A4 ILE 77 HG12 -0.08 0.03 -0.11 -0.04 1.49 1.29 2kg2A4 ILE 77 HG13 -0.01 -0.13 -0.01 -0.04 1.21 1.02 2kg2A4 ILE 77 HG23 0.08 -0.03 -0.19 -0.04 0.93 0.74 2kg2A4 ILE 77 HD13 0.03 -0.02 -0.30 -0.04 0.88 0.55 2kg2A4 MET 78 H 0.02 0.83 0.49 -0.55 8.47 9.26 2kg2A4 MET 78 HA 0.01 0.19 0.57 -0.75 4.52 4.53 2kg2A4 MET 78 HB2 0.02 0.01 -0.03 -0.04 2.15 2.10 2kg2A4 MET 78 HB3 0.00 -0.04 0.09 -0.04 2.03 2.04 2kg2A4 MET 78 HG2 0.02 0.24 -0.14 -0.04 2.63 2.71 2kg2A4 MET 78 HG3 0.01 -0.02 -0.09 -0.04 2.56 2.43 2kg2A4 MET 78 HE3 0.04 0.04 -0.29 -0.04 2.10 1.85 2kg2A4 GLN 79 H 0.04 0.33 0.13 -0.55 8.47 8.42 2kg2A4 GLN 79 HA 0.00 -0.21 0.64 -0.75 4.36 4.04 2kg2A4 GLN 79 HB2 -0.00 0.22 -0.20 -0.04 2.15 2.13 2kg2A4 GLN 79 HB3 0.01 0.01 -0.03 -0.04 2.02 1.96 2kg2A4 GLN 79 HG2 0.02 -0.26 -0.02 -0.04 2.40 2.11 2kg2A4 GLN 79 HG3 -0.00 0.15 -0.05 -0.04 2.39 2.45 2kg2A4 GLN 79 HE21 -0.10 0.05 -0.14 -0.04 6.97 6.74 2kg2A4 GLN 79 HE22 -0.08 0.08 -0.11 -0.04 7.69 7.54 2kg2A4 VAL 80 H 0.28 0.16 -0.03 -0.55 8.24 8.10 2kg2A4 VAL 80 HA 0.15 0.16 0.85 -0.75 4.13 4.53 2kg2A4 VAL 80 HB 0.53 0.00 -0.06 -0.04 2.12 2.56 2kg2A4 VAL 80 HG13 0.05 0.02 -0.24 -0.04 0.97 0.76 2kg2A4 VAL 80 HG23 0.20 -0.02 -0.22 -0.04 0.95 0.87 2kg2A4 ASN 81 H 0.09 0.69 0.20 -0.55 8.53 8.97 2kg2A4 ASN 81 HA 0.05 0.02 0.49 -0.75 4.76 4.57 2kg2A4 ASN 81 HB2 0.03 -0.04 -0.04 -0.04 2.88 2.79 2kg2A4 ASN 81 HB3 0.03 0.12 0.05 -0.04 2.79 2.95 2kg2A4 ASN 81 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 2kg2A4 ASN 81 HD22 0.02 0.02 0.12 -0.04 7.74 7.86 2kg2A4 GLY 82 H 0.06 0.12 -0.08 -0.55 8.43 7.99 2kg2A4 GLY 82 HA2 0.04 0.00 0.26 -0.51 4.01 3.80 2kg2A4 GLY 82 HA3 0.06 0.12 0.23 -0.51 4.01 3.91 2kg2A4 TRP 83 H 0.33 0.39 -0.72 -0.55 7.97 7.42 2kg2A4 TRP 83 HA 0.00 0.14 0.46 -0.75 4.62 4.46 2kg2A4 TRP 83 HB2 0.00 -0.03 0.10 -0.04 3.23 3.26 2kg2A4 TRP 83 HB3 0.00 0.22 0.12 -0.04 3.23 3.53 2kg2A4 TRP 83 HD1 0.01 0.03 -0.00 -0.04 7.22 7.22 2kg2A4 TRP 83 HE1 0.01 -0.15 -0.24 -0.04 10.20 9.78 2kg2A4 TRP 83 HE3 0.00 0.01 0.03 -0.04 7.59 7.59 2kg2A4 TRP 83 HZ2 -0.00 -0.15 -0.17 -0.04 7.44 7.08 2kg2A4 TRP 83 HZ3 0.00 -0.02 -0.01 -0.04 7.13 7.06 2kg2A4 TRP 83 HH2 0.00 -0.13 -0.10 -0.04 7.19 6.93 2kg2A4 ASP 84 H -0.01 -0.11 -0.28 -0.55 8.40 7.46 2kg2A4 ASP 84 HA -0.14 -0.09 0.49 -0.75 4.63 4.13 2kg2A4 ASP 84 HB2 -0.14 0.06 -0.16 -0.04 2.71 2.43 2kg2A4 ASP 84 HB3 -0.33 0.14 0.26 -0.04 2.70 2.73 2kg2A4 MET 85 H -0.13 0.45 -0.21 -0.55 8.47 8.03 2kg2A4 MET 85 HA -0.30 0.27 0.69 -0.75 4.52 4.42 2kg2A4 MET 85 HB2 0.43 0.01 -0.31 -0.04 2.15 2.24 2kg2A4 MET 85 HB3 0.11 -0.09 -0.47 -0.04 2.03 1.54 2kg2A4 MET 85 HG2 0.11 0.18 -0.01 -0.04 2.63 2.87 2kg2A4 MET 85 HG3 0.22 -0.04 -0.00 -0.04 2.56 2.70 2kg2A4 MET 85 HE3 0.40 0.01 -0.11 -0.04 2.10 2.35 2kg2A4 THR 86 H -0.13 0.16 -0.04 -0.55 8.28 7.72 2kg2A4 THR 86 HA -0.02 0.06 0.39 -0.75 4.39 4.07 2kg2A4 THR 86 HB -0.05 0.08 0.20 -0.04 4.32 4.51 2kg2A4 THR 86 HG23 -0.11 0.01 -0.07 -0.04 1.22 1.00 2kg2A4 MET 87 H -0.12 0.10 -0.72 -0.55 8.47 7.19 2kg2A4 MET 87 HA -0.00 0.00 0.56 -0.75 4.52 4.33 2kg2A4 MET 87 HB2 -0.02 0.15 -0.15 -0.04 2.15 2.09 2kg2A4 MET 87 HB3 -0.05 -0.00 0.05 -0.04 2.03 1.98 2kg2A4 MET 87 HG2 -0.01 -0.06 -0.15 -0.04 2.63 2.37 2kg2A4 MET 87 HG3 0.00 -0.04 0.01 -0.04 2.56 2.49 2kg2A4 MET 87 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 2kg2A4 VAL 88 H 0.02 0.23 0.13 -0.55 8.24 8.07 2kg2A4 VAL 88 HA 0.03 0.15 0.59 -0.75 4.13 4.15 2kg2A4 VAL 88 HB -0.07 0.18 -0.16 -0.04 2.12 2.03 2kg2A4 VAL 88 HG13 0.20 0.04 -0.08 -0.04 0.97 1.09 2kg2A4 VAL 88 HG23 0.38 0.04 -0.01 -0.04 0.95 1.32 2kg2A4 THR 89 H 0.10 0.24 0.13 -0.55 8.28 8.20 2kg2A4 THR 89 HA 0.08 -0.00 0.64 -0.75 4.39 4.36 2kg2A4 THR 89 HB 0.09 -0.09 0.13 -0.04 4.32 4.40 2kg2A4 THR 89 HG23 0.05 0.07 0.02 -0.04 1.22 1.32 2kg2A4 HIS 90 H 0.15 0.20 0.18 -0.55 8.41 8.39 2kg2A4 HIS 90 HA 0.01 0.07 0.42 -0.75 4.63 4.38 2kg2A4 HIS 90 HB2 -0.01 -0.04 0.15 -0.04 3.26 3.32 2kg2A4 HIS 90 HB3 0.01 0.04 0.11 -0.04 3.20 3.32 2kg2A4 HIS 90 HD2 -0.01 -0.01 -0.32 -0.04 6.97 6.59 2kg2A4 HIS 90 HE1 -0.02 0.22 -0.25 -0.04 7.75 7.65 2kg2A4 ASP 91 H 0.15 0.06 -0.14 -0.55 8.40 7.92 2kg2A4 ASP 91 HA 0.12 0.14 0.24 -0.75 4.63 4.37 2kg2A4 ASP 91 HB2 0.07 0.04 0.10 -0.04 2.71 2.87 2kg2A4 ASP 91 HB3 0.07 -0.07 0.06 -0.04 2.70 2.72 2kg2A4 GLN 92 H 0.09 -0.04 -0.32 -0.55 8.47 7.65 2kg2A4 GLN 92 HA 0.04 0.17 0.39 -0.75 4.36 4.20 2kg2A4 GLN 92 HB2 0.15 -0.18 0.11 -0.04 2.15 2.19 2kg2A4 GLN 92 HB3 0.31 0.10 -0.07 -0.04 2.02 2.32 2kg2A4 GLN 92 HG2 0.17 0.04 0.02 -0.04 2.40 2.59 2kg2A4 GLN 92 HG3 0.12 0.08 0.03 -0.04 2.39 2.57 2kg2A4 GLN 92 HE21 0.08 -0.15 0.02 -0.04 6.97 6.89 2kg2A4 GLN 92 HE22 0.05 0.06 -0.04 -0.04 7.69 7.72 2kg2A4 ALA 93 H 0.09 0.48 -0.26 -0.55 8.40 8.16 2kg2A4 ALA 93 HA 0.13 0.09 0.31 -0.75 4.34 4.13 2kg2A4 ALA 93 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 2kg2A4 ARG 94 H -0.05 0.65 -0.21 -0.55 8.46 8.29 2kg2A4 ARG 94 HA -0.12 -0.04 0.33 -0.75 4.34 3.76 2kg2A4 ARG 94 HB2 0.00 0.21 0.13 -0.04 1.90 2.21 2kg2A4 ARG 94 HB3 -0.02 0.01 -0.00 -0.04 1.80 1.74 2kg2A4 ARG 94 HG2 -0.25 0.05 0.01 -0.04 1.67 1.44 2kg2A4 ARG 94 HG3 0.16 -0.02 -0.08 -0.04 1.67 1.69 2kg2A4 ARG 94 HD2 -0.11 -0.08 0.02 -0.04 3.22 3.00 2kg2A4 ARG 94 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2kg2A4 LYS 95 H -0.08 0.32 -0.55 -0.55 8.42 7.55 2kg2A4 LYS 95 HA -0.10 0.05 0.16 -0.75 4.32 3.68 2kg2A4 LYS 95 HB2 -0.12 0.15 0.09 -0.04 1.87 1.94 2kg2A4 LYS 95 HB3 -0.11 -0.02 0.17 -0.04 1.79 1.78 2kg2A4 LYS 95 HG2 -0.04 0.17 0.08 -0.04 1.46 1.64 2kg2A4 LYS 95 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 2kg2A4 LYS 95 HD2 -0.05 -0.01 -0.11 -0.04 1.69 1.48 2kg2A4 LYS 95 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2kg2A4 LYS 95 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 2kg2A4 LYS 95 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 2kg2A4 ARG 96 H -0.18 0.17 -0.95 -0.55 8.46 6.94 2kg2A4 ARG 96 HA -0.33 0.19 0.96 -0.75 4.34 4.40 2kg2A4 ARG 96 HB2 -0.86 0.07 -0.16 -0.04 1.90 0.90 2kg2A4 ARG 96 HB3 -0.41 0.03 0.04 -0.04 1.80 1.42 2kg2A4 ARG 96 HG2 -1.92 -0.03 -0.09 -0.04 1.67 -0.41 2kg2A4 ARG 96 HG3 -0.46 -0.07 -0.16 -0.04 1.67 0.94 2kg2A4 ARG 96 HD2 -0.44 -0.00 0.11 -0.04 3.22 2.85 2kg2A4 ARG 96 HD3 -0.98 0.03 -0.00 -0.04 3.22 2.23 2kg2A4 LEU 97 H -0.14 0.42 0.18 -0.55 8.37 8.28 2kg2A4 LEU 97 HA -0.11 0.23 0.92 -0.75 4.35 4.63 2kg2A4 LEU 97 HB2 -0.09 -0.03 -0.00 -0.04 1.64 1.48 2kg2A4 LEU 97 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 2kg2A4 LEU 97 HG 0.05 -0.08 -0.23 -0.04 1.64 1.34 2kg2A4 LEU 97 HD13 -0.12 -0.00 -0.15 -0.04 0.93 0.62 2kg2A4 LEU 97 HD23 -0.48 -0.02 -0.39 -0.04 0.89 -0.04 2kg2A4 THR 98 H -0.15 0.35 0.17 -0.55 8.28 8.10 2kg2A4 THR 98 HA -0.19 0.25 1.21 -0.75 4.39 4.91 2kg2A4 THR 98 HB -0.17 -0.02 -0.01 -0.04 4.32 4.07 2kg2A4 THR 98 HG23 -0.09 -0.02 0.05 -0.04 1.22 1.12 2kg2A4 LYS 99 H -0.14 -0.06 -0.35 -0.55 8.42 7.31 2kg2A4 LYS 99 HA -0.08 0.11 0.70 -0.75 4.32 4.29 2kg2A4 LYS 99 HB2 -0.10 -0.10 0.04 -0.04 1.87 1.67 2kg2A4 LYS 99 HB3 -0.13 0.12 -0.19 -0.04 1.79 1.55 2kg2A4 LYS 99 HG2 -0.16 -0.01 -0.34 -0.04 1.46 0.90 2kg2A4 LYS 99 HG3 -0.11 -0.02 -0.32 -0.04 1.46 0.96 2kg2A4 LYS 99 HD2 -0.13 0.05 -0.03 -0.04 1.69 1.54 2kg2A4 LYS 99 HD3 -0.10 -0.20 -0.07 -0.04 1.68 1.27 2kg2A4 LYS 99 HE2 -0.14 0.03 0.08 -0.04 2.99 2.92 2kg2A4 LYS 99 HE3 -0.23 0.07 0.22 -0.04 2.99 3.00 2kg2A4 ARG 100 H -0.07 0.10 0.13 -0.55 8.46 8.07 2kg2A4 ARG 100 HA -0.06 0.49 0.77 -0.75 4.34 4.78 2kg2A4 ARG 100 HB2 -0.04 -0.07 0.26 -0.04 1.90 2.01 2kg2A4 ARG 100 HB3 -0.05 0.04 0.08 -0.04 1.80 1.83 2kg2A4 ARG 100 HG2 -0.05 -0.04 0.09 -0.04 1.67 1.63 2kg2A4 ARG 100 HG3 -0.04 0.03 -0.15 -0.04 1.67 1.47 2kg2A4 ARG 100 HD2 -0.03 -0.00 0.07 -0.04 3.22 3.21 2kg2A4 ARG 100 HD3 -0.03 -0.01 0.09 -0.04 3.22 3.22 2kg2A4 SER 101 H -0.07 -0.01 -0.18 -0.55 8.46 7.66 2kg2A4 SER 101 HA -0.04 0.13 0.45 -0.75 4.49 4.28 2kg2A4 SER 101 HB2 -0.06 -0.01 0.05 -0.04 3.95 3.89 2kg2A4 SER 101 HB3 -0.05 0.03 0.01 -0.04 3.93 3.88 2kg2A4 GLU 102 H -0.06 0.05 -0.25 -0.55 8.60 7.80 2kg2A4 GLU 102 HA -0.04 0.06 0.55 -0.75 4.29 4.11 2kg2A4 GLU 102 HB2 -0.04 0.06 -0.22 -0.04 2.09 1.85 2kg2A4 GLU 102 HB3 -0.03 -0.00 -0.10 -0.04 1.99 1.81 2kg2A4 GLU 102 HG2 -0.08 -0.08 -0.06 -0.04 2.34 2.08 2kg2A4 GLU 102 HG3 -0.07 0.05 -0.06 -0.04 2.34 2.22 2kg2A4 GLU 103 H -0.03 0.10 0.08 -0.55 8.60 8.20 2kg2A4 GLU 103 HA -0.02 0.26 0.95 -0.75 4.29 4.72 2kg2A4 GLU 103 HB2 -0.04 -0.05 0.07 -0.04 2.09 2.02 2kg2A4 GLU 103 HB3 -0.03 0.08 0.04 -0.04 1.99 2.04 2kg2A4 GLU 103 HG2 -0.04 -0.19 0.23 -0.04 2.34 2.30 2kg2A4 GLU 103 HG3 -0.05 0.03 0.08 -0.04 2.34 2.36 2kg2A4 VAL 104 H -0.03 0.13 0.17 -0.55 8.24 7.96 2kg2A4 VAL 104 HA 0.05 0.45 1.19 -0.75 4.13 5.06 2kg2A4 VAL 104 HB -0.14 -0.13 0.10 -0.04 2.12 1.91 2kg2A4 VAL 104 HG13 -0.12 -0.01 0.07 -0.04 0.97 0.87 2kg2A4 VAL 104 HG23 0.10 0.04 -0.23 -0.04 0.95 0.82 2kg2A4 VAL 105 H 0.07 0.76 0.31 -0.55 8.24 8.84 2kg2A4 VAL 105 HA 0.03 0.17 0.90 -0.75 4.13 4.48 2kg2A4 VAL 105 HB 0.05 -0.12 -0.04 -0.04 2.12 1.97 2kg2A4 VAL 105 HG13 0.00 0.03 -0.32 -0.04 0.97 0.64 2kg2A4 VAL 105 HG23 0.09 0.02 -0.09 -0.04 0.95 0.92 2kg2A4 ARG 106 H 0.03 0.11 0.20 -0.55 8.46 8.26 2kg2A4 ARG 106 HA 0.02 0.45 1.23 -0.75 4.34 5.29 2kg2A4 ARG 106 HB2 -0.02 -0.13 0.17 -0.04 1.90 1.88 2kg2A4 ARG 106 HB3 -0.05 0.07 0.04 -0.04 1.80 1.82 2kg2A4 ARG 106 HG2 0.00 0.10 -0.09 -0.04 1.67 1.65 2kg2A4 ARG 106 HG3 0.01 -0.09 -0.31 -0.04 1.67 1.24 2kg2A4 ARG 106 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 2kg2A4 ARG 106 HD3 -0.05 0.03 -0.06 -0.04 3.22 3.10 2kg2A4 LEU 107 H 0.00 0.59 0.34 -0.55 8.37 8.76 2kg2A4 LEU 107 HA 0.04 0.22 1.18 -0.75 4.35 5.04 2kg2A4 LEU 107 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.53 2kg2A4 LEU 107 HB3 0.04 0.05 0.15 -0.04 1.64 1.84 2kg2A4 LEU 107 HG 0.20 0.03 -0.08 -0.04 1.64 1.75 2kg2A4 LEU 107 HD13 0.12 -0.03 -0.34 -0.04 0.93 0.63 2kg2A4 LEU 107 HD23 0.09 0.03 -0.15 -0.04 0.89 0.82 2kg2A4 LEU 108 H 0.02 0.69 0.42 -0.55 8.37 8.96 2kg2A4 LEU 108 HA -0.01 0.36 1.24 -0.75 4.35 5.18 2kg2A4 LEU 108 HB2 0.00 -0.12 0.11 -0.04 1.64 1.59 2kg2A4 LEU 108 HB3 0.02 0.00 -0.09 -0.04 1.64 1.53 2kg2A4 LEU 108 HG 0.02 0.15 -0.19 -0.04 1.64 1.58 2kg2A4 LEU 108 HD13 -0.14 0.01 -0.30 -0.04 0.93 0.45 2kg2A4 LEU 108 HD23 0.12 -0.00 -0.14 -0.04 0.89 0.83 2kg2A4 VAL 109 H -0.01 0.77 0.37 -0.55 8.24 8.82 2kg2A4 VAL 109 HA -0.01 0.38 1.04 -0.75 4.13 4.80 2kg2A4 VAL 109 HB -0.05 -0.20 0.02 -0.04 2.12 1.86 2kg2A4 VAL 109 HG13 -0.10 -0.03 -0.28 -0.04 0.97 0.52 2kg2A4 VAL 109 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.71 2kg2A4 THR 110 H -0.00 0.33 0.32 -0.55 8.28 8.38 2kg2A4 THR 110 HA -0.00 0.40 1.15 -0.75 4.39 5.18 2kg2A4 THR 110 HB 0.00 -0.01 -0.13 -0.04 4.32 4.14 2kg2A4 THR 110 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 2kg2A4 ARG 111 H -0.01 0.58 0.19 -0.55 8.46 8.67 2kg2A4 ARG 111 HA -0.03 0.19 1.04 -0.75 4.34 4.79 2kg2A4 ARG 111 HB2 -0.01 -0.08 0.25 -0.04 1.90 2.02 2kg2A4 ARG 111 HB3 -0.02 0.00 0.06 -0.04 1.80 1.80 2kg2A4 ARG 111 HG2 -0.02 0.11 -0.04 -0.04 1.67 1.68 2kg2A4 ARG 111 HG3 -0.02 0.04 -0.01 -0.04 1.67 1.63 2kg2A4 ARG 111 HD2 -0.04 -0.02 -0.23 -0.04 3.22 2.90 2kg2A4 ARG 111 HD3 -0.04 0.04 -0.09 -0.04 3.22 3.09 2kg2A4 GLN 112 H -0.02 0.43 0.15 -0.55 8.47 8.48 2kg2A4 GLN 112 HA -0.01 0.16 0.78 -0.75 4.36 4.54 2kg2A4 GLN 112 HB2 -0.01 0.15 0.04 -0.04 2.15 2.29 2kg2A4 GLN 112 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 2kg2A4 GLN 112 HG2 -0.01 -0.02 -0.34 -0.04 2.40 1.99 2kg2A4 GLN 112 HG3 -0.01 0.06 -0.11 -0.04 2.39 2.29 2kg2A4 GLN 112 HE21 -0.00 -0.06 -0.38 -0.04 6.97 6.48 2kg2A4 GLN 112 HE22 -0.00 -0.02 -0.18 -0.04 7.69 7.44 2kg2A4 SER 113 H -0.01 0.01 -0.30 -0.55 8.46 7.61 2kg2A4 SER 113 HA 0.01 0.13 0.32 -0.75 4.49 4.20 2kg2A4 SER 113 HB2 -0.00 0.04 0.16 -0.04 3.95 4.10 2kg2A4 SER 113 HB3 -0.01 0.09 0.10 -0.04 3.93 4.07 2kg2A4 LEU 114 H -0.00 -0.03 -1.21 -0.55 8.37 6.59 2kg2A4 LEU 114 HA -0.00 -0.01 0.26 -0.75 4.35 3.84 2kg2A4 LEU 114 HB2 0.00 0.01 -0.13 -0.04 1.64 1.48 2kg2A4 LEU 114 HB3 0.00 0.19 0.06 -0.04 1.64 1.85 2kg2A4 LEU 114 HG -0.00 0.23 -0.20 -0.04 1.64 1.63 2kg2A4 LEU 114 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.90 2kg2A4 LEU 114 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 2kg2A4 GLN 115 H -0.00 0.12 0.11 -0.55 8.47 8.16 2kg2A4 GLN 115 HA -0.00 0.16 0.98 -0.75 4.36 4.74 2kg2A4 GLN 115 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.20 2kg2A4 GLN 115 HB3 -0.00 -0.00 0.02 -0.04 2.02 2.00 2kg2A4 GLN 115 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.33 2kg2A4 GLN 115 HG3 -0.00 0.14 0.03 -0.04 2.39 2.52 2kg2A4 GLN 115 HE21 -0.00 -0.07 -0.09 -0.04 6.97 6.76 2kg2A4 GLN 115 HE22 -0.00 0.07 -0.02 -0.04 7.69 7.70 2kg2A4 LYS 116 H -0.00 0.12 0.13 -0.55 8.42 8.11 2kg2A4 LYS 116 HA -0.00 0.12 0.22 -0.75 4.32 3.91 2kg2A4 LYS 116 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.88 2kg2A4 LYS 116 HB3 0.00 -0.01 0.04 -0.04 1.79 1.77 2kg2A4 LYS 116 HG2 0.00 0.08 -0.06 -0.04 1.46 1.44 2kg2A4 LYS 116 HG3 -0.00 0.06 0.06 -0.04 1.46 1.54 2kg2A4 LYS 116 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 2kg2A4 LYS 116 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2kg2A4 LYS 116 HE2 0.00 0.08 0.01 -0.04 2.99 3.04 2kg2A4 LYS 116 HE3 -0.00 0.02 0.01 -0.04 2.99 2.99 2kg2A4 ALA 117 H 0.00 0.19 0.09 -0.55 8.40 8.14 2kg2A4 ALA 117 HA -0.00 0.06 0.37 -0.75 4.34 4.01 2kg2A4 ALA 117 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 2kg2A4 VAL 118 H -0.00 0.49 0.38 -0.55 8.24 8.56 2kg2A4 VAL 118 HA -0.00 -0.08 0.41 -0.75 4.13 3.71 2kg2A4 VAL 118 HB -0.00 0.16 0.09 -0.04 2.12 2.33 2kg2A4 VAL 118 HG13 -0.00 -0.02 -0.01 -0.04 0.97 0.90 2kg2A4 VAL 118 HG23 -0.00 0.02 -0.27 -0.04 0.95 0.66 2kg2A4 GLN 119 H -0.00 0.14 0.08 -0.55 8.47 8.14 2kg2A4 GLN 119 HA -0.00 0.27 0.74 -0.75 4.36 4.61 2kg2A4 GLN 119 HB2 -0.00 0.00 0.03 -0.04 2.15 2.14 2kg2A4 GLN 119 HB3 -0.00 0.03 0.16 -0.04 2.02 2.16 2kg2A4 GLN 119 HG2 -0.00 0.08 -0.03 -0.04 2.40 2.41 2kg2A4 GLN 119 HG3 -0.00 -0.04 -0.50 -0.04 2.39 1.81 2kg2A4 GLN 119 HE21 -0.00 0.04 -0.07 -0.04 6.97 6.90 2kg2A4 GLN 119 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 2kg2A4 GLN 120 H -0.00 0.02 0.05 -0.55 8.47 8.00 2kg2A4 GLN 120 HA -0.00 0.21 0.41 -0.75 4.36 4.22 2kg2A4 GLN 120 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.13 2kg2A4 GLN 120 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 2kg2A4 GLN 120 HG2 -0.00 0.06 0.04 -0.04 2.40 2.46 2kg2A4 GLN 120 HG3 -0.00 0.07 0.02 -0.04 2.39 2.44 2kg2A4 GLN 120 HE21 -0.00 0.09 -0.00 -0.04 6.97 7.01 2kg2A4 GLN 120 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 2kg2A4 SER 121 H -0.00 0.03 -0.83 -0.55 8.46 7.11 2kg2A4 SER 121 HA -0.00 0.11 0.42 -0.75 4.49 4.26 2kg2A4 SER 121 HB2 -0.00 0.05 -0.10 -0.04 3.95 3.85 2kg2A4 SER 121 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 2kg2A4 MET 122 H -0.00 0.30 -0.42 -0.55 8.47 7.80 2kg2A4 MET 122 HA -0.00 0.04 0.73 -0.75 4.52 4.54 2kg2A4 MET 122 HB2 -0.00 0.12 0.20 -0.04 2.15 2.42 2kg2A4 MET 122 HB3 -0.00 -0.02 0.04 -0.04 2.03 2.01 2kg2A4 MET 122 HG2 -0.00 -0.03 -0.05 -0.04 2.63 2.51 2kg2A4 MET 122 HG3 -0.00 0.01 0.02 -0.04 2.56 2.56 2kg2A4 MET 122 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.04 2kg2A4 LEU 123 H -0.00 0.18 0.09 -0.55 8.37 8.09 2kg2A4 LEU 123 HA -0.00 0.25 0.91 -0.75 4.35 4.75 2kg2A4 LEU 123 HB2 -0.00 -0.03 -0.00 -0.04 1.64 1.57 2kg2A4 LEU 123 HB3 -0.00 -0.00 0.04 -0.04 1.64 1.63 2kg2A4 LEU 123 HG -0.00 0.12 -0.31 -0.04 1.64 1.41 2kg2A4 LEU 123 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2kg2A4 LEU 123 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 2kg2A4 SER 124 H -0.00 -0.03 0.06 -0.55 8.46 7.94 2kg2A4 SER 124 HA -0.00 0.19 0.43 -0.75 4.49 4.36 2kg2A4 SER 124 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 2kg2A4 SER 124 HB3 -0.00 0.04 0.07 -0.04 3.93 3.99