============================================================================= 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. PHE 13 1.000 -16.869 -19.494 12.185 -99.200 -91.000 PHE 27 1.000 -13.570 -20.644 25.871 -99.200 -91.000 HIS 33 0.900 -10.847 -24.099 5.533 -99.200 -91.000 HIS 44 0.900 -13.700 -20.275 6.463 -99.200 -91.000 TRP 46 1.040 -13.925 -17.885 16.862 -99.200 -91.000 TRP6 46 1.020 -13.365 -16.730 18.860 -99.200 -91.000 TYR 70 0.840 -9.326 -11.000 3.468 -99.200 -91.000 HIS 81 0.900 -6.290 -11.260 15.663 -99.200 -91.000 PHE 95 1.000 -11.801 -15.006 25.061 -99.200 -91.000 TYR 106 0.840 -18.535 -9.411 25.176 -99.200 -91.000 PHE 108 1.000 -18.759 -18.005 17.120 -99.200 -91.000 PHE 109 1.000 -16.768 -10.464 14.084 -99.200 -91.000 HIS 113 0.900 -15.319 -16.636 3.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ft6A1 CYS 3 HA 0.12 -0.09 0.24 -0.75 4.58 4.09 2ft6A1 CYS 3 HB2 -0.09 -0.02 0.12 -0.04 2.97 2.94 2ft6A1 CYS 3 HB3 -0.04 0.21 0.34 -0.04 2.97 3.44 2ft6A1 SER 4 H -0.21 0.34 0.24 -0.55 8.46 8.28 2ft6A1 SER 4 HA -1.09 0.19 0.71 -0.75 4.49 3.56 2ft6A1 SER 4 HB2 -0.35 0.01 0.11 -0.04 3.95 3.68 2ft6A1 SER 4 HB3 -0.34 0.02 -0.08 -0.04 3.93 3.49 2ft6A1 VAL 5 H -0.44 0.58 0.41 -0.55 8.24 8.23 2ft6A1 VAL 5 HA -0.11 0.13 0.72 -0.75 4.13 4.11 2ft6A1 VAL 5 HB 0.09 0.06 -0.14 -0.04 2.12 2.10 2ft6A1 VAL 5 HG13 -0.12 -0.02 -0.14 -0.04 0.97 0.66 2ft6A1 VAL 5 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.89 2ft6A1 ASP 6 H -0.10 0.21 0.18 -0.55 8.40 8.14 2ft6A1 ASP 6 HA -0.14 0.23 1.00 -0.75 4.63 4.96 2ft6A1 ASP 6 HB2 -0.06 -0.02 0.13 -0.04 2.71 2.72 2ft6A1 ASP 6 HB3 -0.06 0.06 -0.01 -0.04 2.70 2.66 2ft6A1 ILE 7 H -0.13 0.74 0.31 -0.55 8.25 8.62 2ft6A1 ILE 7 HA -0.04 0.11 0.83 -0.75 4.18 4.33 2ft6A1 ILE 7 HB -0.23 0.00 -0.24 -0.04 1.89 1.38 2ft6A1 ILE 7 HG12 0.05 0.00 -0.16 -0.04 1.49 1.34 2ft6A1 ILE 7 HG13 -0.00 -0.11 0.08 -0.04 1.21 1.13 2ft6A1 ILE 7 HG23 -0.36 -0.00 -0.19 -0.04 0.93 0.33 2ft6A1 ILE 7 HD13 -0.44 0.01 -0.15 -0.04 0.88 0.25 2ft6A1 GLN 8 H 0.08 0.11 0.21 -0.55 8.47 8.33 2ft6A1 GLN 8 HA 0.10 0.32 1.01 -0.75 4.36 5.03 2ft6A1 GLN 8 HB2 0.07 -0.07 0.05 -0.04 2.15 2.16 2ft6A1 GLN 8 HB3 0.07 0.09 -0.07 -0.04 2.02 2.07 2ft6A1 GLN 8 HG2 0.05 0.04 -0.15 -0.04 2.40 2.30 2ft6A1 GLN 8 HG3 0.03 -0.10 -0.30 -0.04 2.39 1.97 2ft6A1 GLN 8 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 2ft6A1 GLN 8 HE22 0.02 0.00 -0.11 -0.04 7.69 7.56 2ft6A1 GLY 9 H 0.09 0.69 0.39 -0.55 8.43 9.04 2ft6A1 GLY 9 HA2 -0.16 0.32 0.80 -0.51 4.01 4.46 2ft6A1 GLY 9 HA3 -0.39 0.02 0.30 -0.51 4.01 3.42 2ft6A1 ASN 10 H -0.17 0.23 0.16 -0.55 8.53 8.20 2ft6A1 ASN 10 HA 0.02 0.50 0.71 -0.75 4.76 5.24 2ft6A1 ASN 10 HB2 0.05 -0.09 0.09 -0.04 2.88 2.89 2ft6A1 ASN 10 HB3 0.02 0.03 -0.10 -0.04 2.79 2.71 2ft6A1 ASN 10 HD21 0.00 0.06 -0.07 -0.04 7.03 6.98 2ft6A1 ASN 10 HD22 0.02 0.02 -0.06 -0.04 7.74 7.69 2ft6A1 ASP 11 H 0.09 0.14 0.17 -0.55 8.40 8.25 2ft6A1 ASP 11 HA 0.12 0.23 0.52 -0.75 4.63 4.74 2ft6A1 ASP 11 HB2 0.06 -0.02 0.15 -0.04 2.71 2.86 2ft6A1 ASP 11 HB3 0.05 0.07 0.16 -0.04 2.70 2.94 2ft6A1 GLN 12 H 0.00 -0.02 -0.40 -0.55 8.47 7.50 2ft6A1 GLN 12 HA -0.03 0.24 0.74 -0.75 4.36 4.56 2ft6A1 GLN 12 HB2 -0.01 -0.06 -0.01 -0.04 2.15 2.02 2ft6A1 GLN 12 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 2ft6A1 GLN 12 HG2 0.00 0.03 -0.02 -0.04 2.40 2.37 2ft6A1 GLN 12 HG3 -0.00 0.09 -0.05 -0.04 2.39 2.38 2ft6A1 GLN 12 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 2ft6A1 GLN 12 HE22 0.01 0.10 -0.12 -0.04 7.69 7.64 2ft6A1 MET 13 H -0.06 0.32 -0.39 -0.55 8.47 7.79 2ft6A1 MET 13 HA -0.20 0.07 0.18 -0.75 4.52 3.81 2ft6A1 MET 13 HB2 -0.12 0.15 -0.03 -0.04 2.15 2.11 2ft6A1 MET 13 HB3 -0.18 -0.03 0.07 -0.04 2.03 1.85 2ft6A1 MET 13 HG2 -0.75 0.03 -0.09 -0.04 2.63 1.77 2ft6A1 MET 13 HG3 -0.22 -0.01 -0.26 -0.04 2.56 2.03 2ft6A1 MET 13 HE3 -0.04 -0.00 -0.04 -0.04 2.10 1.97 2ft6A1 GLN 14 H -0.16 -0.05 -0.17 -0.55 8.47 7.55 2ft6A1 GLN 14 HA -0.09 0.24 0.96 -0.75 4.36 4.72 2ft6A1 GLN 14 HB2 -0.03 -0.18 -0.05 -0.04 2.15 1.85 2ft6A1 GLN 14 HB3 0.01 0.15 -0.09 -0.04 2.02 2.05 2ft6A1 GLN 14 HG2 -0.01 0.07 -0.06 -0.04 2.40 2.35 2ft6A1 GLN 14 HG3 -0.04 0.19 -0.50 -0.04 2.39 1.99 2ft6A1 GLN 14 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 2ft6A1 GLN 14 HE22 -0.01 0.07 -0.03 -0.04 7.69 7.68 2ft6A1 PHE 15 H 0.05 0.17 0.13 -0.55 8.34 8.13 2ft6A1 PHE 15 HA -0.00 0.39 1.02 -0.75 4.62 5.27 2ft6A1 PHE 15 HB2 0.15 0.05 0.11 -0.04 3.15 3.43 2ft6A1 PHE 15 HB3 0.20 -0.09 0.09 -0.04 3.06 3.22 2ft6A1 PHE 15 HD2 0.13 0.08 -0.17 -0.04 7.28 7.28 2ft6A1 PHE 15 HE2 0.19 0.01 -0.28 -0.04 7.38 7.25 2ft6A1 PHE 15 HZ 0.21 0.20 -0.18 -0.04 7.32 7.51 2ft6A1 ASN 16 H 0.21 0.27 0.26 -0.55 8.53 8.73 2ft6A1 ASN 16 HA 0.10 0.19 0.63 -0.75 4.76 4.92 2ft6A1 ASN 16 HB2 0.06 0.02 0.17 -0.04 2.88 3.09 2ft6A1 ASN 16 HB3 0.07 0.01 0.05 -0.04 2.79 2.88 2ft6A1 ASN 16 HD21 0.03 0.03 -0.03 -0.04 7.03 7.02 2ft6A1 ASN 16 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 2ft6A1 THR 17 H 0.20 0.18 -0.20 -0.55 8.28 7.91 2ft6A1 THR 17 HA 0.11 0.13 0.32 -0.75 4.39 4.20 2ft6A1 THR 17 HB 0.07 0.11 0.08 -0.04 4.32 4.54 2ft6A1 THR 17 HG23 0.07 -0.03 -0.19 -0.04 1.22 1.03 2ft6A1 ASN 18 H 0.13 0.16 0.12 -0.55 8.53 8.40 2ft6A1 ASN 18 HA 0.20 0.31 1.08 -0.75 4.76 5.60 2ft6A1 ALA 19 H 0.21 0.17 -0.01 -0.55 8.40 8.22 2ft6A1 ALA 19 HA 0.24 0.24 0.90 -0.75 4.34 4.97 2ft6A1 ALA 19 HB3 0.09 0.01 -0.05 -0.04 1.41 1.43 2ft6A1 ILE 20 H 0.28 0.74 0.32 -0.55 8.25 9.04 2ft6A1 ILE 20 HA 0.08 0.16 0.85 -0.75 4.18 4.51 2ft6A1 ILE 20 HB 0.17 0.00 0.05 -0.04 1.89 2.07 2ft6A1 ILE 20 HG12 -0.05 0.04 -0.12 -0.04 1.49 1.32 2ft6A1 ILE 20 HG13 -0.01 -0.07 -0.46 -0.04 1.21 0.63 2ft6A1 ILE 20 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.66 2ft6A1 ILE 20 HD13 -0.35 0.00 -0.22 -0.04 0.88 0.27 2ft6A1 THR 21 H 0.03 0.24 0.12 -0.55 8.28 8.12 2ft6A1 THR 21 HA -0.01 0.00 0.97 -0.75 4.39 4.59 2ft6A1 THR 21 HB 0.01 0.00 -0.01 -0.04 4.32 4.28 2ft6A1 THR 21 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.04 2ft6A1 VAL 22 H -0.09 0.58 0.27 -0.55 8.24 8.45 2ft6A1 VAL 22 HA -0.28 0.17 0.82 -0.75 4.13 4.10 2ft6A1 VAL 22 HB -0.18 -0.04 0.02 -0.04 2.12 1.88 2ft6A1 VAL 22 HG13 -0.22 0.06 -0.22 -0.04 0.97 0.54 2ft6A1 VAL 22 HG23 -0.92 0.00 -0.34 -0.04 0.95 -0.34 2ft6A1 ASP 23 H 0.02 0.22 0.13 -0.55 8.40 8.22 2ft6A1 ASP 23 HA 0.00 0.01 0.45 -0.75 4.63 4.34 2ft6A1 ASP 23 HB2 0.03 0.09 0.16 -0.04 2.71 2.95 2ft6A1 ASP 23 HB3 0.03 0.02 0.15 -0.04 2.70 2.85 2ft6A1 LYS 24 H 0.00 0.16 0.22 -0.55 8.42 8.25 2ft6A1 LYS 24 HA -0.00 0.19 0.39 -0.75 4.32 4.14 2ft6A1 LYS 24 HB2 0.00 -0.04 0.12 -0.04 1.87 1.92 2ft6A1 LYS 24 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 2ft6A1 LYS 24 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2ft6A1 LYS 24 HG3 0.00 0.12 0.02 -0.04 1.46 1.57 2ft6A1 LYS 24 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2ft6A1 LYS 24 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2ft6A1 LYS 24 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 2ft6A1 LYS 24 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2ft6A1 SER 25 H 0.01 -0.04 -0.35 -0.55 8.46 7.53 2ft6A1 SER 25 HA 0.00 0.00 0.43 -0.75 4.49 4.17 2ft6A1 SER 25 HB2 0.01 0.00 0.00 -0.04 3.95 3.91 2ft6A1 SER 25 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 2ft6A1 CYS 26 H 0.01 0.44 -0.38 -0.55 8.50 8.02 2ft6A1 CYS 26 HA -0.00 -0.00 0.49 -0.75 4.58 4.31 2ft6A1 CYS 26 HB2 0.03 0.05 0.04 -0.04 2.97 3.05 2ft6A1 CYS 26 HB3 0.04 0.29 0.03 -0.04 2.97 3.28 2ft6A1 LYS 27 H -0.02 0.11 0.27 -0.55 8.42 8.23 2ft6A1 LYS 27 HA -0.01 0.15 0.78 -0.75 4.32 4.49 2ft6A1 GLN 28 H -0.05 0.14 0.18 -0.55 8.47 8.20 2ft6A1 GLN 28 HA -0.13 0.21 0.81 -0.75 4.36 4.50 2ft6A1 GLN 28 HB2 -0.11 0.04 0.02 -0.04 2.15 2.06 2ft6A1 GLN 28 HB3 -0.06 -0.02 -0.06 -0.04 2.02 1.84 2ft6A1 GLN 28 HG2 -0.07 -0.08 0.02 -0.04 2.40 2.24 2ft6A1 GLN 28 HG3 -0.11 0.06 -0.20 -0.04 2.39 2.09 2ft6A1 GLN 28 HE21 -0.07 0.00 -0.07 -0.04 6.97 6.79 2ft6A1 GLN 28 HE22 -0.10 0.02 -0.10 -0.04 7.69 7.47 2ft6A1 PHE 29 H -0.40 0.53 0.31 -0.55 8.34 8.23 2ft6A1 PHE 29 HA -0.27 0.38 0.83 -0.75 4.62 4.81 2ft6A1 PHE 29 HB2 -0.39 -0.01 -0.25 -0.04 3.15 2.46 2ft6A1 PHE 29 HB3 -1.12 -0.05 -0.09 -0.04 3.06 1.76 2ft6A1 PHE 29 HD2 -0.15 -0.02 -0.23 -0.04 7.28 6.84 2ft6A1 PHE 29 HE2 -0.11 -0.02 -0.18 -0.04 7.38 7.03 2ft6A1 PHE 29 HZ -0.09 0.00 -0.25 -0.04 7.32 6.95 2ft6A1 THR 30 H -0.96 0.56 0.32 -0.55 8.28 7.66 2ft6A1 THR 30 HA -0.28 0.36 1.14 -0.75 4.39 4.85 2ft6A1 THR 30 HB -0.36 -0.00 0.14 -0.04 4.32 4.05 2ft6A1 THR 30 HG23 -0.20 -0.01 -0.24 -0.04 1.22 0.72 2ft6A1 VAL 31 H -0.29 0.67 0.35 -0.55 8.24 8.41 2ft6A1 VAL 31 HA -0.46 0.20 0.95 -0.75 4.13 4.07 2ft6A1 VAL 31 HB -0.83 -0.01 0.11 -0.04 2.12 1.34 2ft6A1 VAL 31 HG13 -1.32 -0.01 -0.24 -0.04 0.97 -0.64 2ft6A1 VAL 31 HG23 -0.89 -0.00 -0.21 -0.04 0.95 -0.19 2ft6A1 ASN 32 H -0.29 0.69 0.33 -0.55 8.53 8.72 2ft6A1 ASN 32 HA -0.15 0.14 0.92 -0.75 4.76 4.91 2ft6A1 ASN 32 HB2 -0.14 -0.07 0.21 -0.04 2.88 2.84 2ft6A1 ASN 32 HB3 -0.10 0.04 -0.01 -0.04 2.79 2.69 2ft6A1 ASN 32 HD21 -0.17 0.01 -0.14 -0.04 7.03 6.69 2ft6A1 ASN 32 HD22 -0.15 -0.04 -0.18 -0.04 7.74 7.33 2ft6A1 LEU 33 H -0.08 0.69 0.34 -0.55 8.37 8.77 2ft6A1 LEU 33 HA -0.03 0.22 0.79 -0.75 4.35 4.57 2ft6A1 LEU 33 HB2 -0.01 -0.10 -0.03 -0.04 1.64 1.46 2ft6A1 LEU 33 HB3 0.06 0.04 0.14 -0.04 1.64 1.84 2ft6A1 LEU 33 HG 0.18 0.09 -0.28 -0.04 1.64 1.59 2ft6A1 LEU 33 HD13 0.27 0.00 -0.22 -0.04 0.93 0.94 2ft6A1 LEU 33 HD23 0.29 -0.02 -0.28 -0.04 0.89 0.84 2ft6A1 SER 34 H 0.07 0.49 0.47 -0.55 8.46 8.94 2ft6A1 SER 34 HA 0.10 0.32 0.81 -0.75 4.49 4.96 2ft6A1 SER 34 HB2 0.07 -0.03 0.09 -0.04 3.95 4.03 2ft6A1 SER 34 HB3 0.03 0.01 -0.13 -0.04 3.93 3.80 2ft6A1 HIS 35 H 0.16 0.18 0.04 -0.55 8.41 8.25 2ft6A1 HIS 35 HA 0.13 0.39 0.94 -0.75 4.63 5.33 2ft6A1 HIS 35 HB2 0.15 -0.03 -0.39 -0.04 3.26 2.95 2ft6A1 HIS 35 HB3 0.08 -0.01 -0.04 -0.04 3.20 3.18 2ft6A1 HIS 35 HD2 0.03 0.16 -0.14 -0.04 6.97 6.98 2ft6A1 HIS 35 HE1 0.03 -0.24 -0.18 -0.04 7.75 7.31 2ft6A1 PRO 36 HA 0.10 0.06 0.66 -0.51 4.44 4.75 2ft6A1 PRO 36 HB2 0.09 -0.04 -0.08 -0.04 2.28 2.21 2ft6A1 PRO 36 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 2ft6A1 PRO 36 HG2 0.06 0.02 -0.03 -0.04 2.03 2.05 2ft6A1 PRO 36 HG3 0.07 0.05 0.02 -0.04 2.03 2.12 2ft6A1 PRO 36 HD2 0.10 0.14 -0.01 -0.04 3.68 3.87 2ft6A1 PRO 36 HD3 0.11 0.06 -0.14 -0.04 3.65 3.64 2ft6A1 GLY 37 H 0.07 0.17 0.23 -0.55 8.43 8.35 2ft6A1 GLY 37 HA2 0.07 -0.00 0.38 -0.51 4.01 3.95 2ft6A1 GLY 37 HA3 0.15 0.14 0.84 -0.51 4.01 4.63 2ft6A1 ASN 38 H 0.04 0.07 0.21 -0.55 8.53 8.30 2ft6A1 ASN 38 HA -0.02 0.27 0.94 -0.75 4.76 5.20 2ft6A1 ASN 38 HB2 -0.00 0.03 0.14 -0.04 2.88 3.01 2ft6A1 ASN 38 HB3 0.01 -0.00 -0.04 -0.04 2.79 2.71 2ft6A1 ASN 38 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 2ft6A1 ASN 38 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 2ft6A1 LEU 39 H 0.00 0.03 0.11 -0.55 8.37 7.97 2ft6A1 LEU 39 HA -0.01 0.18 0.47 -0.75 4.35 4.23 2ft6A1 LEU 39 HB2 0.05 0.01 0.11 -0.04 1.64 1.76 2ft6A1 LEU 39 HB3 0.01 0.07 -0.05 -0.04 1.64 1.63 2ft6A1 LEU 39 HG 0.03 -0.19 0.03 -0.04 1.64 1.46 2ft6A1 LEU 39 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 2ft6A1 LEU 39 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2ft6A1 PRO 40 HA -0.08 0.12 0.57 -0.51 4.44 4.54 2ft6A1 PRO 40 HB2 -0.01 -0.09 0.09 -0.04 2.28 2.23 2ft6A1 PRO 40 HB3 -0.03 0.15 0.11 -0.04 2.02 2.21 2ft6A1 PRO 40 HG2 0.00 -0.12 -0.02 -0.04 2.03 1.85 2ft6A1 PRO 40 HG3 -0.01 0.12 0.06 -0.04 2.03 2.16 2ft6A1 PRO 40 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 2ft6A1 PRO 40 HD3 -0.02 0.28 0.25 -0.04 3.65 4.12 2ft6A1 LYS 41 H -0.02 0.19 0.13 -0.55 8.42 8.16 2ft6A1 LYS 41 HA 0.03 0.17 0.01 -0.75 4.32 3.78 2ft6A1 LYS 41 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 2ft6A1 LYS 41 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 2ft6A1 LYS 41 HG2 0.02 0.01 -0.26 -0.04 1.46 1.19 2ft6A1 LYS 41 HG3 0.05 -0.00 -0.31 -0.04 1.46 1.17 2ft6A1 LYS 41 HD2 0.03 0.24 -0.18 -0.04 1.69 1.73 2ft6A1 LYS 41 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.52 2ft6A1 LYS 41 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2ft6A1 LYS 41 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.83 2ft6A1 ASN 42 H 0.02 0.06 -0.23 -0.55 8.53 7.83 2ft6A1 ASN 42 HA 0.06 0.14 0.43 -0.75 4.76 4.63 2ft6A1 ASN 42 HB2 0.03 0.05 0.09 -0.04 2.88 3.01 2ft6A1 ASN 42 HB3 0.01 -0.03 0.03 -0.04 2.79 2.76 2ft6A1 ASN 42 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 2ft6A1 ASN 42 HD22 0.01 0.00 -0.01 -0.04 7.74 7.71 2ft6A1 VAL 43 H 0.04 0.17 -0.31 -0.55 8.24 7.58 2ft6A1 VAL 43 HA 0.07 0.28 1.01 -0.75 4.13 4.74 2ft6A1 VAL 43 HB 0.04 0.03 0.10 -0.04 2.12 2.24 2ft6A1 VAL 43 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.80 2ft6A1 VAL 43 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 2ft6A1 MET 44 H 0.05 0.34 -0.07 -0.55 8.47 8.24 2ft6A1 MET 44 HA 0.09 0.17 0.31 -0.75 4.52 4.33 2ft6A1 MET 44 HB2 0.03 0.04 -0.15 -0.04 2.15 2.03 2ft6A1 MET 44 HB3 0.07 -0.06 -0.01 -0.04 2.03 1.99 2ft6A1 MET 44 HG2 0.06 -0.13 0.11 -0.04 2.63 2.62 2ft6A1 MET 44 HG3 -0.05 0.02 0.02 -0.04 2.56 2.51 2ft6A1 MET 44 HE3 -0.04 0.08 0.08 -0.04 2.10 2.18 2ft6A1 GLY 45 H 0.10 0.21 -0.06 -0.55 8.43 8.13 2ft6A1 GLY 45 HA2 0.07 0.24 0.57 -0.51 4.01 4.38 2ft6A1 GLY 45 HA3 0.10 0.01 0.23 -0.51 4.01 3.84 2ft6A1 HIS 46 H 0.18 0.57 0.31 -0.55 8.41 8.92 2ft6A1 HIS 46 HA 0.17 0.14 0.90 -0.75 4.63 5.08 2ft6A1 HIS 46 HB2 0.12 0.00 -0.04 -0.04 3.26 3.30 2ft6A1 HIS 46 HB3 0.11 0.03 -0.06 -0.04 3.20 3.23 2ft6A1 HIS 46 HD2 -0.72 0.12 -0.21 -0.04 6.97 6.12 2ft6A1 HIS 46 HE1 -0.40 -0.06 -0.16 -0.04 7.75 7.09 2ft6A1 ASN 47 H 0.27 0.12 0.16 -0.55 8.53 8.54 2ft6A1 ASN 47 HA 0.28 0.27 0.58 -0.75 4.76 5.13 2ft6A1 ASN 47 HB2 0.21 0.06 -0.09 -0.04 2.88 3.02 2ft6A1 ASN 47 HB3 0.19 0.01 -0.30 -0.04 2.79 2.66 2ft6A1 ASN 47 HD21 0.14 -0.02 -0.02 -0.04 7.03 7.09 2ft6A1 ASN 47 HD22 0.14 0.30 -0.06 -0.04 7.74 8.08 2ft6A1 TRP 48 H 0.36 0.22 0.07 -0.55 7.97 8.07 2ft6A1 TRP 48 HA 0.17 0.19 0.66 -0.75 4.62 4.88 2ft6A1 TRP 48 HB2 0.08 0.04 -0.19 -0.04 3.23 3.12 2ft6A1 TRP 48 HB3 0.03 -0.06 0.03 -0.04 3.23 3.19 2ft6A1 TRP 48 HD1 -0.59 0.03 -0.18 -0.04 7.22 6.43 2ft6A1 TRP 48 HE1 -1.54 -0.01 -0.23 -0.04 10.20 8.38 2ft6A1 TRP 48 HE3 -0.02 -0.07 -0.36 -0.04 7.59 7.10 2ft6A1 TRP 48 HZ2 -0.21 -0.02 -0.25 -0.04 7.44 6.92 2ft6A1 TRP 48 HZ3 -0.03 -0.01 -0.32 -0.04 7.13 6.73 2ft6A1 TRP 48 HH2 -0.00 -0.00 -0.26 -0.04 7.19 6.88 2ft6A1 VAL 49 H -0.70 0.41 0.27 -0.55 8.24 7.67 2ft6A1 VAL 49 HA -0.25 0.24 1.02 -0.75 4.13 4.39 2ft6A1 VAL 49 HB -1.12 0.02 0.00 -0.04 2.12 0.99 2ft6A1 VAL 49 HG13 -0.25 0.00 -0.12 -0.04 0.97 0.56 2ft6A1 VAL 49 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.65 2ft6A1 LEU 50 H -0.36 0.62 0.35 -0.55 8.37 8.43 2ft6A1 LEU 50 HA -0.48 0.33 1.04 -0.75 4.35 4.48 2ft6A1 LEU 50 HB2 -0.67 -0.03 -0.14 -0.04 1.64 0.76 2ft6A1 LEU 50 HB3 -0.29 -0.08 0.12 -0.04 1.64 1.35 2ft6A1 LEU 50 HG -0.20 -0.01 -0.26 -0.04 1.64 1.13 2ft6A1 LEU 50 HD13 -0.08 0.06 -0.18 -0.04 0.93 0.69 2ft6A1 LEU 50 HD23 -0.64 -0.01 -0.22 -0.04 0.89 -0.02 2ft6A1 SER 51 H 0.06 0.65 0.37 -0.55 8.46 8.99 2ft6A1 SER 51 HA 0.08 0.14 0.67 -0.75 4.49 4.63 2ft6A1 SER 51 HB2 0.11 0.00 0.16 -0.04 3.95 4.18 2ft6A1 SER 51 HB3 0.17 0.02 -0.17 -0.04 3.93 3.92 2ft6A1 THR 52 H 0.09 0.19 0.21 -0.55 8.28 8.23 2ft6A1 THR 52 HA -0.11 0.28 1.01 -0.75 4.39 4.81 2ft6A1 THR 52 HB -0.14 -0.02 0.26 -0.04 4.32 4.37 2ft6A1 THR 52 HG23 -0.09 0.05 0.11 -0.04 1.22 1.25 2ft6A1 ALA 53 H -0.12 0.64 0.35 -0.55 8.40 8.72 2ft6A1 ALA 53 HA -0.07 0.09 0.43 -0.75 4.34 4.04 2ft6A1 ALA 53 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 2ft6A1 ALA 54 H -0.07 0.11 -0.09 -0.55 8.40 7.79 2ft6A1 ALA 54 HA -0.06 0.12 0.37 -0.75 4.34 4.01 2ft6A1 ALA 54 HB3 -0.05 0.02 0.06 -0.04 1.41 1.41 2ft6A1 ASP 55 H -0.03 0.12 -0.39 -0.55 8.40 7.55 2ft6A1 ASP 55 HA -0.03 0.14 0.65 -0.75 4.63 4.64 2ft6A1 ASP 55 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 2ft6A1 ASP 55 HB3 0.03 -0.01 0.06 -0.04 2.70 2.73 2ft6A1 MET 56 H -0.10 0.41 -0.35 -0.55 8.47 7.88 2ft6A1 MET 56 HA -0.22 0.00 0.11 -0.75 4.52 3.66 2ft6A1 MET 56 HB2 -0.34 0.05 0.01 -0.04 2.15 1.83 2ft6A1 MET 56 HB3 -0.30 0.00 0.09 -0.04 2.03 1.78 2ft6A1 MET 56 HG2 -0.68 0.00 -0.30 -0.04 2.63 1.61 2ft6A1 MET 56 HG3 -2.38 -0.02 -0.10 -0.04 2.56 0.03 2ft6A1 MET 56 HE3 -0.22 -0.00 -0.04 -0.04 2.10 1.80 2ft6A1 GLN 57 H -0.14 0.25 -0.20 -0.55 8.47 7.84 2ft6A1 GLN 57 HA -0.15 0.10 0.36 -0.75 4.36 3.92 2ft6A1 GLN 57 HB2 -0.10 0.04 0.08 -0.04 2.15 2.13 2ft6A1 GLN 57 HB3 -0.07 0.02 0.06 -0.04 2.02 1.99 2ft6A1 GLN 57 HG2 -0.06 -0.01 -0.20 -0.04 2.40 2.10 2ft6A1 GLN 57 HG3 -0.07 0.01 0.02 -0.04 2.39 2.31 2ft6A1 GLN 57 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.89 2ft6A1 GLN 57 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.54 2ft6A1 GLY 58 H -0.06 0.17 -0.21 -0.55 8.43 7.79 2ft6A1 GLY 58 HA2 -0.03 0.06 0.46 -0.51 4.01 3.99 2ft6A1 GLY 58 HA3 -0.02 0.06 0.28 -0.51 4.01 3.82 2ft6A1 VAL 59 H -0.02 0.49 -0.15 -0.55 8.24 8.01 2ft6A1 VAL 59 HA 0.04 -0.01 0.45 -0.75 4.13 3.86 2ft6A1 VAL 59 HB 0.13 0.07 0.04 -0.04 2.12 2.32 2ft6A1 VAL 59 HG13 0.19 0.00 -0.17 -0.04 0.97 0.95 2ft6A1 VAL 59 HG23 0.08 0.02 -0.12 -0.04 0.95 0.90 2ft6A1 VAL 60 H -0.06 0.59 -0.11 -0.55 8.24 8.11 2ft6A1 VAL 60 HA 0.05 0.06 0.40 -0.75 4.13 3.88 2ft6A1 VAL 60 HB -0.10 0.04 0.17 -0.04 2.12 2.18 2ft6A1 VAL 60 HG13 -0.06 0.05 -0.09 -0.04 0.97 0.83 2ft6A1 VAL 60 HG23 -0.17 0.01 -0.02 -0.04 0.95 0.73 2ft6A1 THR 61 H -0.04 0.62 -0.04 -0.55 8.28 8.28 2ft6A1 THR 61 HA -0.02 0.04 0.35 -0.75 4.39 4.00 2ft6A1 THR 61 HB -0.02 0.02 0.19 -0.04 4.32 4.46 2ft6A1 THR 61 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 2ft6A1 ASP 62 H 0.00 0.63 -0.10 -0.55 8.40 8.38 2ft6A1 ASP 62 HA 0.01 0.03 0.44 -0.75 4.63 4.36 2ft6A1 ASP 62 HB2 0.01 0.09 0.10 -0.04 2.71 2.87 2ft6A1 ASP 62 HB3 0.01 -0.05 0.00 -0.04 2.70 2.62 2ft6A1 GLY 63 H 0.03 0.55 -0.30 -0.55 8.43 8.16 2ft6A1 GLY 63 HA2 0.05 -0.17 0.11 -0.51 4.01 3.49 2ft6A1 GLY 63 HA3 0.07 0.36 0.17 -0.51 4.01 4.10 2ft6A1 MET 64 H 0.02 0.68 -0.15 -0.55 8.47 8.48 2ft6A1 MET 64 HA 0.12 -0.04 0.40 -0.75 4.52 4.24 2ft6A1 MET 64 HB2 -0.02 0.08 0.09 -0.04 2.15 2.26 2ft6A1 MET 64 HB3 -0.04 -0.07 0.01 -0.04 2.03 1.89 2ft6A1 MET 64 HG2 -0.06 0.24 0.01 -0.04 2.63 2.77 2ft6A1 MET 64 HG3 -0.12 -0.02 -0.02 -0.04 2.56 2.36 2ft6A1 MET 64 HE3 -0.54 -0.01 0.01 -0.04 2.10 1.52 2ft6A1 ALA 65 H 0.03 0.44 -0.26 -0.55 8.40 8.06 2ft6A1 ALA 65 HA 0.03 0.02 0.51 -0.75 4.34 4.15 2ft6A1 ALA 65 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 2ft6A1 SER 66 H 0.06 0.32 -0.60 -0.55 8.46 7.69 2ft6A1 SER 66 HA 0.02 0.02 0.34 -0.75 4.49 4.11 2ft6A1 SER 66 HB2 0.03 0.06 -0.16 -0.04 3.95 3.85 2ft6A1 SER 66 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.83 2ft6A1 GLY 67 H 0.14 0.38 -0.15 -0.55 8.43 8.25 2ft6A1 GLY 67 HA2 0.13 0.15 0.27 -0.51 4.01 4.06 2ft6A1 GLY 67 HA3 -0.02 0.08 0.33 -0.51 4.01 3.88 2ft6A1 LEU 68 H -0.22 0.23 0.15 -0.55 8.37 7.98 2ft6A1 LEU 68 HA -1.19 0.12 0.17 -0.75 4.35 2.69 2ft6A1 LEU 68 HB2 -0.22 0.12 0.12 -0.04 1.64 1.62 2ft6A1 LEU 68 HB3 -0.15 -0.03 0.16 -0.04 1.64 1.58 2ft6A1 LEU 68 HG -0.12 -0.06 -0.23 -0.04 1.64 1.19 2ft6A1 LEU 68 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.71 2ft6A1 LEU 68 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 2ft6A1 ASP 69 H -0.13 0.13 -0.03 -0.55 8.40 7.82 2ft6A1 ASP 69 HA -0.08 0.00 0.51 -0.75 4.63 4.30 2ft6A1 ASP 69 HB2 -0.06 -0.12 0.04 -0.04 2.71 2.53 2ft6A1 ASP 69 HB3 -0.04 0.00 0.04 -0.04 2.70 2.66 2ft6A1 LYS 70 H -0.13 0.35 -0.56 -0.55 8.42 7.52 2ft6A1 LYS 70 HA -0.04 0.18 0.78 -0.75 4.32 4.49 2ft6A1 LYS 70 HB2 -0.05 0.12 -0.12 -0.04 1.87 1.78 2ft6A1 LYS 70 HB3 -0.03 0.17 0.19 -0.04 1.79 2.08 2ft6A1 ASP 71 H -0.14 0.37 -0.26 -0.55 8.40 7.82 2ft6A1 ASP 71 HA -0.08 0.04 0.29 -0.75 4.63 4.13 2ft6A1 ASP 71 HB2 0.01 0.24 -0.10 -0.04 2.71 2.81 2ft6A1 ASP 71 HB3 0.07 -0.05 0.13 -0.04 2.70 2.81 2ft6A1 TYR 72 H -0.26 0.41 -0.36 -0.55 8.29 7.53 2ft6A1 TYR 72 HA -0.01 0.14 0.08 -0.75 4.56 4.02 2ft6A1 TYR 72 HB2 0.00 0.08 -0.14 -0.04 3.06 2.96 2ft6A1 TYR 72 HB3 -0.01 -0.03 -0.07 -0.04 2.98 2.83 2ft6A1 TYR 72 HD2 -0.02 0.06 -0.17 -0.04 7.15 6.99 2ft6A1 TYR 72 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.78 2ft6A1 LEU 73 H 0.01 0.42 -0.31 -0.55 8.37 7.94 2ft6A1 LEU 73 HA 0.01 0.04 0.73 -0.75 4.35 4.39 2ft6A1 LEU 73 HB2 -0.11 0.13 -0.08 -0.04 1.64 1.54 2ft6A1 LEU 73 HB3 -0.17 -0.02 -0.15 -0.04 1.64 1.26 2ft6A1 LEU 73 HG 0.00 0.15 -0.48 -0.04 1.64 1.27 2ft6A1 LEU 73 HD13 -0.32 -0.03 -0.10 -0.04 0.93 0.44 2ft6A1 LEU 73 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.76 2ft6A1 LYS 74 H 0.00 0.09 -0.01 -0.55 8.42 7.95 2ft6A1 LYS 74 HA -0.00 0.16 0.59 -0.75 4.32 4.32 2ft6A1 LYS 74 HB2 0.01 0.01 -0.10 -0.04 1.87 1.75 2ft6A1 LYS 74 HB3 0.00 -0.13 0.03 -0.04 1.79 1.65 2ft6A1 LYS 74 HG2 0.00 0.19 -0.27 -0.04 1.46 1.34 2ft6A1 LYS 74 HG3 0.00 0.04 -0.00 -0.04 1.46 1.46 2ft6A1 LYS 74 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2ft6A1 LYS 74 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 2ft6A1 LYS 74 HE2 0.01 -0.07 -0.06 -0.04 2.99 2.83 2ft6A1 LYS 74 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 2ft6A1 PRO 75 HA -0.01 0.01 0.39 -0.51 4.44 4.33 2ft6A1 PRO 75 HB2 0.01 0.00 0.02 -0.04 2.28 2.27 2ft6A1 PRO 75 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2ft6A1 PRO 75 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2ft6A1 PRO 75 HG3 -0.00 0.08 0.12 -0.04 2.03 2.18 2ft6A1 PRO 75 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2ft6A1 PRO 75 HD3 -0.01 0.28 0.32 -0.04 3.65 4.20 2ft6A1 ASP 76 H 0.02 0.13 0.15 -0.55 8.40 8.16 2ft6A1 ASP 76 HA 0.04 0.04 0.26 -0.75 4.63 4.21 2ft6A1 ASP 76 HB2 0.02 0.17 -0.12 -0.04 2.71 2.73 2ft6A1 ASP 76 HB3 0.02 -0.02 0.14 -0.04 2.70 2.80 2ft6A1 ASP 77 H 0.00 0.26 -0.23 -0.55 8.40 7.89 2ft6A1 ASP 77 HA 0.01 0.03 0.35 -0.75 4.63 4.27 2ft6A1 ASP 77 HB2 -0.00 0.25 0.04 -0.04 2.71 2.96 2ft6A1 ASP 77 HB3 0.00 -0.04 0.14 -0.04 2.70 2.76 2ft6A1 SER 78 H 0.02 0.17 0.22 -0.55 8.46 8.32 2ft6A1 SER 78 HA 0.03 0.18 0.28 -0.75 4.49 4.23 2ft6A1 SER 78 HB2 0.03 0.00 0.12 -0.04 3.95 4.06 2ft6A1 SER 78 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 2ft6A1 ARG 79 H 0.03 0.01 -0.42 -0.55 8.46 7.53 2ft6A1 ARG 79 HA 0.04 0.14 0.65 -0.75 4.34 4.41 2ft6A1 ARG 79 HB2 0.04 0.02 -0.07 -0.04 1.90 1.84 2ft6A1 ARG 79 HB3 0.04 -0.09 0.06 -0.04 1.80 1.77 2ft6A1 ARG 79 HG2 0.02 0.01 -0.00 -0.04 1.67 1.65 2ft6A1 ARG 79 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.56 2ft6A1 ARG 79 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2ft6A1 ARG 79 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 2ft6A1 VAL 80 H 0.04 0.40 -0.31 -0.55 8.24 7.82 2ft6A1 VAL 80 HA 0.03 0.12 0.67 -0.75 4.13 4.19 2ft6A1 VAL 80 HB 0.05 0.15 0.12 -0.04 2.12 2.40 2ft6A1 VAL 80 HG13 0.07 -0.02 -0.22 -0.04 0.97 0.76 2ft6A1 VAL 80 HG23 0.01 -0.04 -0.07 -0.04 0.95 0.81 2ft6A1 ILE 81 H -0.02 0.52 0.36 -0.55 8.25 8.56 2ft6A1 ILE 81 HA -0.00 0.10 0.54 -0.75 4.18 4.07 2ft6A1 ILE 81 HB -0.19 -0.03 -0.03 -0.04 1.89 1.61 2ft6A1 ILE 81 HG12 0.01 0.04 -0.03 -0.04 1.49 1.46 2ft6A1 ILE 81 HG13 0.02 0.10 0.03 -0.04 1.21 1.32 2ft6A1 ILE 81 HG23 -0.24 -0.02 -0.16 -0.04 0.93 0.47 2ft6A1 ILE 81 HD13 0.05 -0.04 -0.14 -0.04 0.88 0.70 2ft6A1 ALA 82 H -0.05 0.28 0.10 -0.55 8.40 8.19 2ft6A1 ALA 82 HA 0.08 0.15 0.52 -0.75 4.34 4.34 2ft6A1 ALA 82 HB3 0.11 -0.00 -0.18 -0.04 1.41 1.29 2ft6A1 HIS 83 H -0.07 0.31 0.17 -0.55 8.41 8.27 2ft6A1 HIS 83 HA 0.18 0.24 0.68 -0.75 4.63 4.98 2ft6A1 HIS 83 HB2 0.05 0.12 0.12 -0.04 3.26 3.52 2ft6A1 HIS 83 HB3 -0.00 -0.06 -0.06 -0.04 3.20 3.04 2ft6A1 HIS 83 HD2 0.04 -0.02 -0.17 -0.04 6.97 6.78 2ft6A1 HIS 83 HE1 0.04 -0.04 -0.16 -0.04 7.75 7.55 2ft6A1 THR 84 H 0.33 0.45 0.27 -0.55 8.28 8.79 2ft6A1 THR 84 HA 0.06 0.14 0.80 -0.75 4.39 4.64 2ft6A1 THR 84 HB 0.13 -0.03 0.09 -0.04 4.32 4.46 2ft6A1 THR 84 HG23 0.15 -0.00 -0.10 -0.04 1.22 1.23 2ft6A1 LYS 85 H 0.11 0.07 0.09 -0.55 8.42 8.12 2ft6A1 LYS 85 HA 0.18 0.15 0.66 -0.75 4.32 4.55 2ft6A1 LYS 85 HB2 0.08 -0.01 0.13 -0.04 1.87 2.03 2ft6A1 LYS 85 HB3 0.09 -0.01 0.10 -0.04 1.79 1.92 2ft6A1 LEU 86 H 0.09 0.08 0.09 -0.55 8.37 8.09 2ft6A1 LEU 86 HA 0.17 0.27 0.53 -0.75 4.35 4.57 2ft6A1 LEU 86 HB2 0.09 0.03 0.00 -0.04 1.64 1.72 2ft6A1 LEU 86 HB3 0.05 -0.06 0.01 -0.04 1.64 1.60 2ft6A1 LEU 86 HG 0.13 -0.02 -0.28 -0.04 1.64 1.43 2ft6A1 LEU 86 HD13 0.23 0.06 -0.49 -0.04 0.93 0.69 2ft6A1 LEU 86 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 2ft6A1 ILE 87 H 0.18 0.68 0.27 -0.55 8.25 8.84 2ft6A1 ILE 87 HA 0.08 0.10 0.93 -0.75 4.18 4.53 2ft6A1 ILE 87 HB 0.11 0.03 -0.14 -0.04 1.89 1.84 2ft6A1 ILE 87 HG12 0.22 0.13 -0.06 -0.04 1.49 1.75 2ft6A1 ILE 87 HG13 0.31 -0.03 -0.19 -0.04 1.21 1.26 2ft6A1 ILE 87 HG23 0.10 0.01 -0.45 -0.04 0.93 0.55 2ft6A1 ILE 87 HD13 0.18 0.03 -0.40 -0.04 0.88 0.65 2ft6A1 GLY 88 H 0.02 0.09 0.09 -0.55 8.43 8.09 2ft6A1 GLY 88 HA2 -0.09 0.30 0.65 -0.51 4.01 4.36 2ft6A1 GLY 88 HA3 -0.09 -0.19 0.31 -0.51 4.01 3.54 2ft6A1 SER 89 H -0.42 0.47 0.12 -0.55 8.46 8.09 2ft6A1 SER 89 HA -0.58 0.25 0.23 -0.75 4.49 3.64 2ft6A1 SER 89 HB2 -0.12 0.14 -0.32 -0.04 3.95 3.62 2ft6A1 SER 89 HB3 -0.38 -0.08 -0.23 -0.04 3.93 3.21 2ft6A1 GLY 90 H -0.01 0.46 0.22 -0.55 8.43 8.55 2ft6A1 GLY 90 HA2 0.01 -0.05 0.38 -0.51 4.01 3.83 2ft6A1 GLY 90 HA3 -0.02 0.07 0.57 -0.51 4.01 4.11 2ft6A1 GLU 91 H -0.01 0.46 -0.50 -0.55 8.60 8.01 2ft6A1 GLU 91 HA 0.02 0.07 0.56 -0.75 4.29 4.19 2ft6A1 GLU 91 HB2 0.04 0.09 0.04 -0.04 2.09 2.22 2ft6A1 GLU 91 HB3 0.03 -0.00 0.09 -0.04 1.99 2.07 2ft6A1 GLU 91 HG2 0.00 0.02 -0.03 -0.04 2.34 2.28 2ft6A1 GLU 91 HG3 -0.02 0.14 -0.16 -0.04 2.34 2.26 2ft6A1 LYS 92 H 0.03 0.22 0.22 -0.55 8.42 8.33 2ft6A1 LYS 92 HA 0.05 0.31 0.89 -0.75 4.32 4.82 2ft6A1 LYS 92 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 2ft6A1 LYS 92 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 2ft6A1 LYS 92 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 2ft6A1 LYS 92 HG3 0.02 0.04 -0.45 -0.04 1.46 1.03 2ft6A1 ASP 93 H 0.03 0.63 0.31 -0.55 8.40 8.82 2ft6A1 ASP 93 HA 0.01 0.07 0.49 -0.75 4.63 4.44 2ft6A1 ASP 93 HB2 0.05 0.08 -0.07 -0.04 2.71 2.73 2ft6A1 ASP 93 HB3 0.07 -0.02 0.01 -0.04 2.70 2.72 2ft6A1 SER 94 H -0.03 0.20 0.22 -0.55 8.46 8.30 2ft6A1 SER 94 HA -0.10 0.34 1.14 -0.75 4.49 5.12 2ft6A1 SER 94 HB2 -0.06 -0.02 0.07 -0.04 3.95 3.90 2ft6A1 SER 94 HB3 -0.11 0.02 -0.02 -0.04 3.93 3.78 2ft6A1 VAL 95 H -0.13 0.56 0.37 -0.55 8.24 8.49 2ft6A1 VAL 95 HA -0.03 0.18 0.79 -0.75 4.13 4.32 2ft6A1 VAL 95 HB 0.03 0.08 -0.22 -0.04 2.12 1.97 2ft6A1 VAL 95 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.86 2ft6A1 VAL 95 HG23 0.09 -0.02 -0.07 -0.04 0.95 0.90 2ft6A1 THR 96 H 0.00 0.25 0.19 -0.55 8.28 8.17 2ft6A1 THR 96 HA -0.10 0.38 1.00 -0.75 4.39 4.91 2ft6A1 THR 96 HB -0.04 -0.01 0.06 -0.04 4.32 4.30 2ft6A1 THR 96 HG23 -0.10 -0.01 -0.19 -0.04 1.22 0.89 2ft6A1 PHE 97 H -0.32 0.56 0.34 -0.55 8.34 8.37 2ft6A1 PHE 97 HA 0.02 0.20 0.87 -0.75 4.62 4.96 2ft6A1 PHE 97 HB2 0.04 0.06 0.03 -0.04 3.15 3.23 2ft6A1 PHE 97 HB3 0.07 0.05 -0.17 -0.04 3.06 2.97 2ft6A1 PHE 97 HD2 0.08 0.08 -0.42 -0.04 7.28 6.98 2ft6A1 PHE 97 HE2 0.12 -0.01 -0.27 -0.04 7.38 7.17 2ft6A1 PHE 97 HZ -0.04 -0.04 -0.26 -0.04 7.32 6.94 2ft6A1 ASP 98 H 0.19 0.21 0.16 -0.55 8.40 8.42 2ft6A1 ASP 98 HA 0.00 0.19 0.75 -0.75 4.63 4.82 2ft6A1 ASP 98 HB2 0.05 0.04 0.14 -0.04 2.71 2.91 2ft6A1 ASP 98 HB3 0.10 0.01 0.21 -0.04 2.70 2.97 2ft6A1 VAL 99 H -0.02 0.61 0.18 -0.55 8.24 8.46 2ft6A1 VAL 99 HA 0.16 0.01 0.23 -0.75 4.13 3.77 2ft6A1 VAL 99 HB -0.01 0.18 -0.01 -0.04 2.12 2.25 2ft6A1 VAL 99 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 2ft6A1 VAL 99 HG23 -0.11 -0.03 -0.38 -0.04 0.95 0.39 2ft6A1 SER 100 H 0.04 0.10 -0.24 -0.55 8.46 7.82 2ft6A1 SER 100 HA 0.03 0.15 0.43 -0.75 4.49 4.35 2ft6A1 SER 100 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 2ft6A1 SER 100 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 2ft6A1 LYS 101 H 0.08 0.44 -0.44 -0.55 8.42 7.95 2ft6A1 LYS 101 HA 0.04 0.06 0.48 -0.75 4.32 4.15 2ft6A1 LYS 101 HB2 0.07 0.11 0.02 -0.04 1.87 2.03 2ft6A1 LYS 101 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.73 2ft6A1 LEU 102 H 0.01 0.51 -0.35 -0.55 8.37 7.98 2ft6A1 LEU 102 HA -0.33 0.01 0.58 -0.75 4.35 3.85 2ft6A1 LEU 102 HB2 -0.02 0.14 0.13 -0.04 1.64 1.84 2ft6A1 LEU 102 HB3 -0.13 -0.07 -0.06 -0.04 1.64 1.34 2ft6A1 LEU 102 HG 0.01 0.03 -0.11 -0.04 1.64 1.52 2ft6A1 LEU 102 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 2ft6A1 LEU 102 HD23 -0.79 -0.00 -0.22 -0.04 0.89 -0.17 2ft6A1 LYS 103 H 0.37 0.10 0.14 -0.55 8.42 8.47 2ft6A1 LYS 103 HA 0.09 0.17 0.61 -0.75 4.32 4.44 2ft6A1 LYS 103 HB2 0.13 -0.08 0.03 -0.04 1.87 1.91 2ft6A1 LYS 103 HB3 0.07 0.04 0.02 -0.04 1.79 1.88 2ft6A1 LYS 103 HG2 0.14 0.11 -0.02 -0.04 1.46 1.65 2ft6A1 LYS 103 HG3 0.08 -0.03 -0.01 -0.04 1.46 1.46 2ft6A1 LYS 103 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.60 2ft6A1 LYS 103 HD3 0.07 0.08 -0.56 -0.04 1.68 1.23 2ft6A1 LYS 103 HE2 0.06 0.04 -0.04 -0.04 2.99 3.01 2ft6A1 LYS 103 HE3 0.05 -0.08 -0.03 -0.04 2.99 2.89 2ft6A1 GLU 104 H 0.06 0.15 0.17 -0.55 8.60 8.44 2ft6A1 GLU 104 HA 0.06 0.01 0.49 -0.75 4.29 4.09 2ft6A1 GLU 104 HB2 0.03 0.00 0.17 -0.04 2.09 2.25 2ft6A1 GLU 104 HB3 0.02 0.02 0.00 -0.04 1.99 2.00 2ft6A1 GLU 104 HG2 0.04 0.03 0.11 -0.04 2.34 2.47 2ft6A1 GLU 104 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 2ft6A1 GLY 105 H 0.03 0.14 0.22 -0.55 8.43 8.28 2ft6A1 GLY 105 HA2 -0.00 0.00 0.36 -0.51 4.01 3.86 2ft6A1 GLY 105 HA3 -0.00 0.11 0.41 -0.51 4.01 4.02 2ft6A1 GLU 106 H 0.01 0.38 -0.30 -0.55 8.60 8.15 2ft6A1 GLU 106 HA -0.14 0.10 0.75 -0.75 4.29 4.24 2ft6A1 GLU 106 HB2 -0.07 0.06 -0.03 -0.04 2.09 2.01 2ft6A1 GLU 106 HB3 -0.19 0.06 0.04 -0.04 1.99 1.86 2ft6A1 GLU 106 HG2 -0.28 0.02 0.03 -0.04 2.34 2.06 2ft6A1 GLU 106 HG3 -0.91 -0.00 -0.08 -0.04 2.34 1.30 2ft6A1 GLN 107 H -0.29 0.12 0.22 -0.55 8.47 7.98 2ft6A1 GLN 107 HA -0.12 0.19 0.89 -0.75 4.36 4.56 2ft6A1 GLN 107 HB2 -0.10 0.09 0.08 -0.04 2.15 2.18 2ft6A1 GLN 107 HB3 -0.13 -0.17 0.27 -0.04 2.02 1.94 2ft6A1 GLN 107 HG2 -0.06 0.02 -0.12 -0.04 2.40 2.19 2ft6A1 GLN 107 HG3 -0.05 0.06 0.06 -0.04 2.39 2.42 2ft6A1 GLN 107 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.89 2ft6A1 GLN 107 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.62 2ft6A1 TYR 108 H 0.03 0.29 0.24 -0.55 8.29 8.30 2ft6A1 TYR 108 HA -0.00 0.16 1.10 -0.75 4.56 5.07 2ft6A1 TYR 108 HB2 0.02 0.21 0.14 -0.04 3.06 3.39 2ft6A1 TYR 108 HB3 -0.01 0.02 -0.04 -0.04 2.98 2.91 2ft6A1 TYR 108 HD2 -0.01 0.05 -0.20 -0.04 7.15 6.95 2ft6A1 TYR 108 HE2 -0.00 0.08 -0.05 -0.04 6.85 6.83 2ft6A1 MET 109 H 0.13 0.70 0.36 -0.55 8.47 9.12 2ft6A1 MET 109 HA 0.02 0.19 1.16 -0.75 4.52 5.13 2ft6A1 MET 109 HB2 0.12 -0.05 -0.02 -0.04 2.15 2.16 2ft6A1 MET 109 HB3 0.03 0.15 0.08 -0.04 2.03 2.24 2ft6A1 MET 109 HG2 -0.02 -0.16 -0.31 -0.04 2.63 2.09 2ft6A1 MET 109 HG3 -0.06 -0.01 -0.05 -0.04 2.56 2.40 2ft6A1 MET 109 HE3 -0.10 0.02 -0.06 -0.04 2.10 1.93 2ft6A1 PHE 110 H -0.22 0.47 0.19 -0.55 8.34 8.23 2ft6A1 PHE 110 HA -0.67 0.47 1.08 -0.75 4.62 4.74 2ft6A1 PHE 110 HB2 -1.61 -0.01 -0.04 -0.04 3.15 1.44 2ft6A1 PHE 110 HB3 -0.49 -0.06 -0.16 -0.04 3.06 2.31 2ft6A1 PHE 110 HD2 -0.21 0.01 -0.48 -0.04 7.28 6.56 2ft6A1 PHE 110 HE2 -0.29 0.05 -0.32 -0.04 7.38 6.79 2ft6A1 PHE 110 HZ 0.00 0.04 -0.41 -0.04 7.32 6.92 2ft6A1 PHE 111 H -0.70 0.39 0.35 -0.55 8.34 7.82 2ft6A1 PHE 111 HA 0.19 0.15 0.74 -0.75 4.62 4.95 2ft6A1 PHE 111 HB2 0.00 0.21 0.07 -0.04 3.15 3.39 2ft6A1 PHE 111 HB3 -0.07 0.02 -0.02 -0.04 3.06 2.94 2ft6A1 PHE 111 HD2 -0.08 0.03 -0.56 -0.04 7.28 6.63 2ft6A1 PHE 111 HE2 -0.07 -0.01 -0.19 -0.04 7.38 7.07 2ft6A1 PHE 111 HZ -0.06 -0.05 -0.23 -0.04 7.32 6.94 2ft6A1 CYS 112 H 0.34 0.51 0.28 -0.55 8.50 9.07 2ft6A1 CYS 112 HA 0.21 0.08 0.73 -0.75 4.58 4.85 2ft6A1 CYS 112 HB2 0.07 0.08 0.11 -0.04 2.97 3.19 2ft6A1 CYS 112 HB3 0.06 0.03 0.16 -0.04 2.97 3.17 2ft6A1 THR 113 H 0.14 0.11 0.05 -0.55 8.28 8.03 2ft6A1 THR 113 HA 0.17 0.09 0.42 -0.75 4.39 4.32 2ft6A1 THR 113 HB 0.07 0.01 0.05 -0.04 4.32 4.41 2ft6A1 THR 113 HG23 0.22 -0.02 -0.11 -0.04 1.22 1.27 2ft6A1 PRO 114 HA -0.34 0.12 0.60 -0.51 4.44 4.32 2ft6A1 PRO 114 HB2 -0.76 0.04 -0.05 -0.04 2.28 1.47 2ft6A1 PRO 114 HB3 -0.95 -0.03 0.02 -0.04 2.02 1.02 2ft6A1 PRO 114 HG2 -0.48 0.08 -0.04 -0.04 2.03 1.54 2ft6A1 PRO 114 HG3 -0.13 0.04 -0.08 -0.04 2.03 1.83 2ft6A1 PRO 114 HD2 0.03 -0.13 0.06 -0.04 3.68 3.60 2ft6A1 PRO 114 HD3 -0.03 0.15 0.00 -0.04 3.65 3.73 2ft6A1 HIS 115 H -0.05 0.18 -0.44 -0.55 8.41 7.56 2ft6A1 HIS 115 HA -0.03 0.26 0.98 -0.75 4.63 5.08 2ft6A1 HIS 115 HB2 -0.02 -0.09 -0.13 -0.04 3.26 2.99 2ft6A1 HIS 115 HB3 -0.02 0.07 -0.09 -0.04 3.20 3.11 2ft6A1 HIS 115 HD2 -0.01 0.06 -0.09 -0.04 6.97 6.88 2ft6A1 HIS 115 HE1 -0.09 0.06 -0.31 -0.04 7.75 7.37 2ft6A1 PRO 116 HA 0.01 0.10 0.55 -0.51 4.44 4.59 2ft6A1 PRO 116 HB2 -0.00 -0.00 0.20 -0.04 2.28 2.44 2ft6A1 PRO 116 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2ft6A1 PRO 116 HG2 0.00 0.07 0.15 -0.04 2.03 2.21 2ft6A1 PRO 116 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 2ft6A1 PRO 116 HD2 0.12 0.10 0.16 -0.04 3.68 4.01 2ft6A1 PRO 116 HD3 0.06 0.15 0.15 -0.04 3.65 3.97 2ft6A1 MET 117 H 0.05 0.62 0.15 -0.55 8.47 8.75 2ft6A1 MET 117 HA 0.01 0.16 0.90 -0.75 4.52 4.83 2ft6A1 MET 117 HB2 -0.13 -0.04 0.06 -0.04 2.15 2.01 2ft6A1 MET 117 HB3 -0.49 -0.07 -0.07 -0.04 2.03 1.36 2ft6A1 MET 117 HG2 -0.27 0.11 -0.22 -0.04 2.63 2.21 2ft6A1 MET 117 HG3 -0.10 0.01 -0.60 -0.04 2.56 1.83 2ft6A1 MET 117 HE3 -1.47 -0.03 -0.28 -0.04 2.10 0.28 2ft6A1 LYS 118 H 0.11 0.29 0.25 -0.55 8.42 8.52 2ft6A1 LYS 118 HA 0.06 0.20 0.92 -0.75 4.32 4.74 2ft6A1 LYS 118 HB2 -0.06 0.06 0.20 -0.04 1.87 2.03 2ft6A1 LYS 118 HB3 0.02 0.03 -0.19 -0.04 1.79 1.61 2ft6A1 LYS 118 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.29 2ft6A1 LYS 118 HG3 -0.08 0.01 -0.24 -0.04 1.46 1.10 2ft6A1 LYS 118 HD2 -0.09 -0.01 -0.05 -0.04 1.69 1.49 2ft6A1 LYS 118 HD3 -0.07 0.01 -0.09 -0.04 1.68 1.49 2ft6A1 LYS 118 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.86 2ft6A1 LYS 118 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.81 2ft6A1 GLY 119 H -0.69 0.69 0.43 -0.55 8.43 8.31 2ft6A1 GLY 119 HA2 -0.29 0.12 0.57 -0.51 4.01 3.89 2ft6A1 GLY 119 HA3 -0.96 -0.01 0.40 -0.51 4.01 2.93 2ft6A1 THR 120 H -0.05 0.58 0.38 -0.55 8.28 8.63 2ft6A1 THR 120 HA -0.00 0.23 1.03 -0.75 4.39 4.89 2ft6A1 THR 120 HB 0.05 0.02 0.07 -0.04 4.32 4.42 2ft6A1 THR 120 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.17 2ft6A1 LEU 121 H 0.16 0.61 0.20 -0.55 8.37 8.80 2ft6A1 LEU 121 HA 0.19 0.26 0.84 -0.75 4.35 4.90 2ft6A1 LEU 121 HB2 0.38 -0.01 -0.24 -0.04 1.64 1.73 2ft6A1 LEU 121 HB3 0.19 -0.02 -0.13 -0.04 1.64 1.64 2ft6A1 LEU 121 HG 0.07 0.01 -0.20 -0.04 1.64 1.47 2ft6A1 LEU 121 HD13 0.30 0.00 -0.25 -0.04 0.93 0.94 2ft6A1 LEU 121 HD23 0.02 -0.01 -0.42 -0.04 0.89 0.44 2ft6A1 THR 122 H 0.06 0.53 0.25 -0.55 8.28 8.58 2ft6A1 THR 122 HA 0.09 0.00 0.85 -0.75 4.39 4.58 2ft6A1 THR 122 HB 0.04 0.00 -0.03 -0.04 4.32 4.30 2ft6A1 THR 122 HG23 0.04 0.08 -0.08 -0.04 1.22 1.21 2ft6A1 LEU 123 H 0.06 0.21 0.13 -0.55 8.37 8.23 2ft6A1 LEU 123 HA -0.02 0.10 0.72 -0.75 4.35 4.39 2ft6A1 LEU 123 HB2 0.04 -0.04 0.13 -0.04 1.64 1.73 2ft6A1 LEU 123 HB3 0.01 0.12 -0.04 -0.04 1.64 1.69 2ft6A1 LEU 123 HG 0.02 -0.09 -0.04 -0.04 1.64 1.50 2ft6A1 LEU 123 HD13 0.04 0.04 -0.06 -0.04 0.93 0.91 2ft6A1 LEU 123 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.79 2ft6A1 LYS 124 H -0.02 0.70 0.15 -0.55 8.42 8.70 2ft6A1 LYS 124 HA 0.01 0.09 0.08 -0.75 4.32 3.74 2ft6A1 LYS 124 HB2 0.00 -0.11 0.07 -0.04 1.87 1.79 2ft6A1 LYS 124 HB3 0.01 0.05 0.03 -0.04 1.79 1.84 2ft6A1 LYS 124 HG2 0.01 0.04 -0.12 -0.04 1.46 1.35 2ft6A1 LYS 124 HG3 -0.01 -0.08 -0.43 -0.04 1.46 0.90