============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 35 0.840 34.954 52.334 160.843 -99.200 -91.000 TYR 43 0.840 40.678 51.433 141.438 -99.200 -91.000 TYR 53 0.840 37.509 57.387 142.211 -99.200 -91.000 TYR 54 0.840 30.030 52.036 143.069 -99.200 -91.000 TYR 64 0.840 38.713 41.855 154.214 -99.200 -91.000 HIS 66 0.900 32.394 45.754 149.240 -99.200 -91.000 PHE 70 1.000 29.652 63.019 142.535 -99.200 -91.000 TYR 85 0.840 28.073 53.584 156.103 -99.200 -91.000 PHE 98 1.000 27.056 50.552 147.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nb3K1 MET 6 HA -0.02 -0.05 0.17 -0.75 4.52 3.87 1nb3K1 MET 6 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.09 1nb3K1 MET 6 HB3 -0.01 -0.04 -0.02 -0.04 2.03 1.91 1nb3K1 MET 6 HG2 -0.01 -0.04 -0.22 -0.04 2.63 2.32 1nb3K1 MET 6 HG3 -0.02 -0.03 -0.00 -0.04 2.56 2.46 1nb3K1 MET 6 HE3 -0.02 -0.02 0.06 -0.04 2.10 2.08 1nb3K1 ILE 7 H -0.02 0.12 0.09 -0.55 8.25 7.89 1nb3K1 ILE 7 HA -0.01 0.23 0.81 -0.75 4.18 4.45 1nb3K1 ILE 7 HB -0.01 0.04 0.10 -0.04 1.89 1.97 1nb3K1 ILE 7 HG12 -0.01 0.13 -0.54 -0.04 1.49 1.02 1nb3K1 ILE 7 HG13 -0.01 -0.00 -0.10 -0.04 1.21 1.06 1nb3K1 ILE 7 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 1nb3K1 ILE 7 HD13 -0.02 -0.03 -0.02 -0.04 0.88 0.77 1nb3K1 PRO 8 HA -0.01 0.01 0.47 -0.51 4.44 4.40 1nb3K1 PRO 8 HB2 -0.00 0.02 0.14 -0.04 2.28 2.39 1nb3K1 PRO 8 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1nb3K1 PRO 8 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 1nb3K1 PRO 8 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 1nb3K1 PRO 8 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 1nb3K1 PRO 8 HD3 -0.01 0.19 0.13 -0.04 3.65 3.93 1nb3K1 GLY 9 H -0.01 0.11 0.26 -0.55 8.43 8.25 1nb3K1 GLY 9 HA2 0.00 0.09 0.41 -0.51 4.01 4.00 1nb3K1 GLY 9 HA3 -0.00 0.09 0.60 -0.51 4.01 4.19 1nb3K1 GLY 10 H -0.02 0.42 -0.06 -0.55 8.43 8.24 1nb3K1 GLY 10 HA2 -0.04 0.13 0.74 -0.51 4.01 4.33 1nb3K1 GLY 10 HA3 -0.03 -0.01 0.30 -0.51 4.01 3.75 1nb3K1 LEU 11 H -0.09 0.07 0.13 -0.55 8.37 7.93 1nb3K1 LEU 11 HA -0.07 0.14 0.56 -0.75 4.35 4.23 1nb3K1 LEU 11 HB2 -0.15 0.02 0.03 -0.04 1.64 1.50 1nb3K1 LEU 11 HB3 -0.17 0.03 -0.03 -0.04 1.64 1.43 1nb3K1 LEU 11 HG -0.30 -0.06 -0.03 -0.04 1.64 1.22 1nb3K1 LEU 11 HD13 -0.84 0.02 -0.26 -0.04 0.93 -0.19 1nb3K1 LEU 11 HD23 -0.30 -0.03 -0.20 -0.04 0.89 0.32 1nb3K1 SER 12 H -0.03 0.41 0.30 -0.55 8.46 8.60 1nb3K1 SER 12 HA -0.03 0.06 0.58 -0.75 4.49 4.35 1nb3K1 SER 12 HB2 -0.02 -0.06 0.22 -0.04 3.95 4.05 1nb3K1 SER 12 HB3 -0.00 0.08 0.24 -0.04 3.93 4.20 1nb3K1 GLU 13 H -0.04 0.06 0.18 -0.55 8.60 8.26 1nb3K1 GLU 13 HA -0.05 0.06 0.45 -0.75 4.29 3.99 1nb3K1 GLU 13 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.17 1nb3K1 GLU 13 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.92 1nb3K1 GLU 13 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 1nb3K1 GLU 13 HG3 -0.04 -0.01 0.11 -0.04 2.34 2.36 1nb3K1 ALA 14 H -0.07 0.06 0.15 -0.55 8.40 7.99 1nb3K1 ALA 14 HA -0.17 0.20 0.56 -0.75 4.34 4.17 1nb3K1 ALA 14 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.37 1nb3K1 LYS 15 H -0.53 0.80 0.49 -0.55 8.42 8.62 1nb3K1 LYS 15 HA -0.15 0.19 0.97 -0.75 4.32 4.58 1nb3K1 LYS 15 HB2 -1.07 -0.07 0.03 -0.04 1.87 0.72 1nb3K1 LYS 15 HB3 -0.09 0.02 0.15 -0.04 1.79 1.83 1nb3K1 LYS 15 HG2 -0.04 -0.06 0.00 -0.04 1.46 1.32 1nb3K1 LYS 15 HG3 -0.14 0.02 -0.10 -0.04 1.46 1.20 1nb3K1 LYS 15 HD2 -0.29 0.35 0.14 -0.04 1.69 1.85 1nb3K1 LYS 15 HD3 -1.10 0.04 0.05 -0.04 1.68 0.63 1nb3K1 LYS 15 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1nb3K1 LYS 15 HE3 -0.02 -0.15 0.06 -0.04 2.99 2.84 1nb3K1 PRO 16 HA 0.05 0.18 0.87 -0.51 4.44 5.02 1nb3K1 PRO 16 HB2 0.05 0.01 0.02 -0.04 2.28 2.32 1nb3K1 PRO 16 HB3 0.04 0.07 0.15 -0.04 2.02 2.24 1nb3K1 PRO 16 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1nb3K1 PRO 16 HG3 -0.00 0.06 -0.03 -0.04 2.03 2.03 1nb3K1 PRO 16 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 1nb3K1 PRO 16 HD3 -0.05 0.22 0.15 -0.04 3.65 3.93 1nb3K1 ALA 17 H 0.10 0.56 -0.08 -0.55 8.40 8.43 1nb3K1 ALA 17 HA 0.16 -0.09 0.08 -0.75 4.34 3.73 1nb3K1 ALA 17 HB3 0.05 -0.07 -0.30 -0.04 1.41 1.05 1nb3K1 THR 18 H -0.06 0.09 0.17 -0.55 8.28 7.93 1nb3K1 THR 18 HA 0.01 0.29 0.80 -0.75 4.39 4.73 1nb3K1 THR 18 HB -0.02 0.06 0.13 -0.04 4.32 4.45 1nb3K1 THR 18 HG23 0.12 0.07 -0.03 -0.04 1.22 1.34 1nb3K1 PRO 19 HA -0.04 0.04 0.36 -0.51 4.44 4.29 1nb3K1 PRO 19 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.21 1nb3K1 PRO 19 HB3 -0.03 0.07 0.07 -0.04 2.02 2.09 1nb3K1 PRO 19 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 1nb3K1 PRO 19 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1nb3K1 PRO 19 HD2 -0.02 0.11 0.17 -0.04 3.68 3.91 1nb3K1 PRO 19 HD3 -0.01 0.27 0.21 -0.04 3.65 4.08 1nb3K1 GLU 20 H -0.08 0.05 -0.72 -0.55 8.60 7.30 1nb3K1 GLU 20 HA -0.09 0.11 0.47 -0.75 4.29 4.02 1nb3K1 GLU 20 HB2 -0.08 0.02 0.04 -0.04 2.09 2.03 1nb3K1 GLU 20 HB3 -0.16 -0.04 0.06 -0.04 1.99 1.81 1nb3K1 GLU 20 HG2 -0.12 0.00 -0.05 -0.04 2.34 2.13 1nb3K1 GLU 20 HG3 -0.06 0.03 -0.01 -0.04 2.34 2.25 1nb3K1 ILE 21 H -0.22 0.28 0.06 -0.55 8.25 7.82 1nb3K1 ILE 21 HA -0.41 0.07 0.26 -0.75 4.18 3.34 1nb3K1 ILE 21 HB -0.20 -0.04 0.12 -0.04 1.89 1.73 1nb3K1 ILE 21 HG12 -0.50 -0.06 0.11 -0.04 1.49 1.01 1nb3K1 ILE 21 HG13 -1.16 0.07 -0.04 -0.04 1.21 0.04 1nb3K1 ILE 21 HG23 -0.21 0.01 -0.21 -0.04 0.93 0.47 1nb3K1 ILE 21 HD13 -0.92 0.02 -0.09 -0.04 0.88 -0.15 1nb3K1 GLN 22 H -0.10 0.31 -0.21 -0.55 8.47 7.92 1nb3K1 GLN 22 HA -0.06 -0.04 0.43 -0.75 4.36 3.93 1nb3K1 GLN 22 HB2 -0.03 0.03 0.03 -0.04 2.15 2.14 1nb3K1 GLN 22 HB3 -0.05 0.11 0.10 -0.04 2.02 2.14 1nb3K1 GLN 22 HG2 -0.03 0.05 0.00 -0.04 2.40 2.39 1nb3K1 GLN 22 HG3 -0.03 -0.04 -0.03 -0.04 2.39 2.25 1nb3K1 GLN 22 HE21 -0.00 0.04 0.06 -0.04 6.97 7.02 1nb3K1 GLN 22 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 1nb3K1 GLU 23 H -0.08 0.50 -0.36 -0.55 8.60 8.11 1nb3K1 GLU 23 HA -0.05 -0.06 0.24 -0.75 4.29 3.66 1nb3K1 GLU 23 HB2 -0.06 0.06 0.18 -0.04 2.09 2.24 1nb3K1 GLU 23 HB3 -0.09 0.22 0.16 -0.04 1.99 2.25 1nb3K1 GLU 23 HG2 -0.04 -0.06 0.07 -0.04 2.34 2.26 1nb3K1 GLU 23 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 1nb3K1 ILE 24 H -0.16 0.35 -0.30 -0.55 8.25 7.59 1nb3K1 ILE 24 HA -0.10 -0.02 0.38 -0.75 4.18 3.69 1nb3K1 ILE 24 HB -0.25 0.11 0.12 -0.04 1.89 1.83 1nb3K1 ILE 24 HG12 -0.27 -0.03 -0.04 -0.04 1.49 1.10 1nb3K1 ILE 24 HG13 -0.30 0.23 -0.01 -0.04 1.21 1.10 1nb3K1 ILE 24 HG23 -0.15 -0.02 -0.10 -0.04 0.93 0.62 1nb3K1 ILE 24 HD13 -1.13 -0.03 -0.10 -0.04 0.88 -0.42 1nb3K1 VAL 25 H -0.10 0.52 -0.05 -0.55 8.24 8.06 1nb3K1 VAL 25 HA -0.04 -0.04 0.21 -0.75 4.13 3.50 1nb3K1 VAL 25 HB -0.05 0.16 0.25 -0.04 2.12 2.44 1nb3K1 VAL 25 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.59 1nb3K1 VAL 25 HG23 -0.02 -0.03 -0.10 -0.04 0.95 0.76 1nb3K1 ASP 26 H -0.04 0.61 -0.04 -0.55 8.40 8.38 1nb3K1 ASP 26 HA -0.02 -0.04 0.35 -0.75 4.63 4.17 1nb3K1 ASP 26 HB2 -0.03 0.05 0.13 -0.04 2.71 2.82 1nb3K1 ASP 26 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1nb3K1 LYS 27 H -0.03 0.62 0.01 -0.55 8.42 8.46 1nb3K1 LYS 27 HA -0.01 -0.05 0.31 -0.75 4.32 3.81 1nb3K1 LYS 27 HB2 -0.02 -0.02 0.16 -0.04 1.87 1.94 1nb3K1 LYS 27 HB3 -0.02 0.13 0.12 -0.04 1.79 1.97 1nb3K1 LYS 27 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.43 1nb3K1 LYS 27 HG3 -0.01 -0.05 0.11 -0.04 1.46 1.47 1nb3K1 LYS 27 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 1nb3K1 LYS 27 HD3 -0.00 -0.07 0.08 -0.04 1.68 1.64 1nb3K1 LYS 27 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 1nb3K1 LYS 27 HE3 -0.02 0.03 0.04 -0.04 2.99 3.00 1nb3K1 VAL 28 H -0.02 0.39 -0.76 -0.55 8.24 7.30 1nb3K1 VAL 28 HA 0.01 0.04 0.70 -0.75 4.13 4.12 1nb3K1 VAL 28 HB -0.01 0.24 0.03 -0.04 2.12 2.34 1nb3K1 VAL 28 HG13 0.02 -0.06 -0.15 -0.04 0.97 0.74 1nb3K1 VAL 28 HG23 0.01 -0.03 -0.21 -0.04 0.95 0.68 1nb3K1 LYS 29 H -0.01 0.61 0.16 -0.55 8.42 8.62 1nb3K1 LYS 29 HA -0.02 -0.10 0.36 -0.75 4.32 3.81 1nb3K1 LYS 29 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.94 1nb3K1 LYS 29 HB3 0.01 0.13 0.16 -0.04 1.79 2.05 1nb3K1 LYS 29 HG2 0.05 0.01 -0.15 -0.04 1.46 1.33 1nb3K1 LYS 29 HG3 0.04 -0.13 0.02 -0.04 1.46 1.34 1nb3K1 LYS 29 HD2 0.04 -0.11 -0.06 -0.04 1.69 1.52 1nb3K1 LYS 29 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1nb3K1 LYS 29 HE2 0.06 0.23 -0.03 -0.04 2.99 3.21 1nb3K1 LYS 29 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1nb3K1 PRO 30 HA 0.02 0.01 0.38 -0.51 4.44 4.34 1nb3K1 PRO 30 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 1nb3K1 PRO 30 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1nb3K1 PRO 30 HG2 0.00 0.09 0.05 -0.04 2.03 2.13 1nb3K1 PRO 30 HG3 0.01 -0.02 0.06 -0.04 2.03 2.03 1nb3K1 PRO 30 HD2 0.00 0.28 -0.29 -0.04 3.68 3.64 1nb3K1 PRO 30 HD3 0.01 0.09 0.09 -0.04 3.65 3.80 1nb3K1 GLN 31 H 0.02 0.30 -0.24 -0.55 8.47 8.00 1nb3K1 GLN 31 HA 0.03 0.03 0.40 -0.75 4.36 4.06 1nb3K1 GLN 31 HB2 0.03 0.21 0.14 -0.04 2.15 2.49 1nb3K1 GLN 31 HB3 0.05 -0.02 -0.02 -0.04 2.02 1.99 1nb3K1 GLN 31 HG2 0.03 -0.01 0.06 -0.04 2.40 2.44 1nb3K1 GLN 31 HG3 0.03 0.03 0.08 -0.04 2.39 2.49 1nb3K1 GLN 31 HE21 0.04 0.09 0.19 -0.04 6.97 7.24 1nb3K1 GLN 31 HE22 0.03 0.05 0.07 -0.04 7.69 7.80 1nb3K1 LEU 32 H 0.01 0.47 -0.10 -0.55 8.37 8.19 1nb3K1 LEU 32 HA -0.09 0.04 0.39 -0.75 4.35 3.94 1nb3K1 LEU 32 HB2 -0.06 0.07 0.09 -0.04 1.64 1.71 1nb3K1 LEU 32 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 1nb3K1 LEU 32 HG -0.13 0.00 -0.06 -0.04 1.64 1.41 1nb3K1 LEU 32 HD13 -0.54 -0.03 -0.10 -0.04 0.93 0.22 1nb3K1 LEU 32 HD23 -0.49 -0.01 -0.05 -0.04 0.89 0.30 1nb3K1 GLU 33 H 0.04 0.55 -0.19 -0.55 8.60 8.46 1nb3K1 GLU 33 HA 0.03 -0.14 0.32 -0.75 4.29 3.74 1nb3K1 GLU 33 HB2 0.02 0.23 0.14 -0.04 2.09 2.45 1nb3K1 GLU 33 HB3 -0.00 0.15 -0.02 -0.04 1.99 2.08 1nb3K1 GLU 33 HG2 0.07 -0.18 -0.23 -0.04 2.34 1.96 1nb3K1 GLU 33 HG3 0.14 0.07 -0.04 -0.04 2.34 2.47 1nb3K1 GLU 34 H 0.02 0.56 0.02 -0.55 8.60 8.65 1nb3K1 GLU 34 HA 0.01 0.05 0.56 -0.75 4.29 4.16 1nb3K1 GLU 34 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 1nb3K1 GLU 34 HB3 0.02 -0.03 0.23 -0.04 1.99 2.17 1nb3K1 GLU 34 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 1nb3K1 GLU 34 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 1nb3K1 LYS 35 H 0.00 0.00 -0.98 -0.55 8.42 6.89 1nb3K1 LYS 35 HA 0.06 0.07 0.55 -0.75 4.32 4.25 1nb3K1 LYS 35 HB2 -0.01 0.17 -0.02 -0.04 1.87 1.96 1nb3K1 LYS 35 HB3 0.20 -0.10 -0.03 -0.04 1.79 1.82 1nb3K1 LYS 35 HG2 0.09 0.01 0.14 -0.04 1.46 1.66 1nb3K1 LYS 35 HG3 0.06 0.20 -0.38 -0.04 1.46 1.30 1nb3K1 LYS 35 HD2 0.14 -0.01 -0.09 -0.04 1.69 1.69 1nb3K1 LYS 35 HD3 0.31 -0.09 -0.05 -0.04 1.68 1.81 1nb3K1 LYS 35 HE2 0.13 -0.06 0.01 -0.04 2.99 3.03 1nb3K1 LYS 35 HE3 0.09 0.01 0.04 -0.04 2.99 3.08 1nb3K1 THR 36 H -0.05 0.56 0.32 -0.55 8.28 8.55 1nb3K1 THR 36 HA 0.01 0.18 0.87 -0.75 4.39 4.70 1nb3K1 THR 36 HB -0.03 -0.04 0.12 -0.04 4.32 4.32 1nb3K1 THR 36 HG23 -0.22 0.01 0.01 -0.04 1.22 0.97 1nb3K1 ASN 37 H -0.01 0.08 0.13 -0.55 8.53 8.18 1nb3K1 ASN 37 HA -0.02 0.16 0.44 -0.75 4.76 4.59 1nb3K1 ASN 37 HB2 -0.00 -0.02 -0.31 -0.04 2.88 2.50 1nb3K1 ASN 37 HB3 -0.02 0.08 -0.05 -0.04 2.79 2.76 1nb3K1 ASN 37 HD21 -0.02 -0.05 0.06 -0.04 7.03 6.98 1nb3K1 ASN 37 HD22 -0.02 0.01 0.12 -0.04 7.74 7.80 1nb3K1 GLU 38 H -0.10 -0.19 -0.92 -0.55 8.60 6.85 1nb3K1 GLU 38 HA -0.15 0.14 0.48 -0.75 4.29 4.00 1nb3K1 GLU 38 HB2 -0.24 0.07 -0.05 -0.04 2.09 1.83 1nb3K1 GLU 38 HB3 -0.72 -0.09 -0.11 -0.04 1.99 1.03 1nb3K1 GLU 38 HG2 -0.50 -0.10 -0.04 -0.04 2.34 1.65 1nb3K1 GLU 38 HG3 -0.22 0.09 0.03 -0.04 2.34 2.21 1nb3K1 THR 39 H -0.43 0.16 -0.12 -0.55 8.28 7.34 1nb3K1 THR 39 HA -0.09 0.07 0.54 -0.75 4.39 4.16 1nb3K1 THR 39 HB -0.10 -0.06 -0.04 -0.04 4.32 4.08 1nb3K1 THR 39 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.06 1nb3K1 TYR 40 H 0.10 0.12 0.04 -0.55 8.29 8.00 1nb3K1 TYR 40 HA -0.03 0.10 0.65 -0.75 4.56 4.53 1nb3K1 TYR 40 HB2 -0.03 0.07 -0.08 -0.04 3.06 2.98 1nb3K1 TYR 40 HB3 -0.03 -0.10 -0.01 -0.04 2.98 2.79 1nb3K1 TYR 40 HD2 -0.05 0.02 -0.07 -0.04 7.15 7.01 1nb3K1 TYR 40 HE2 -0.08 0.02 -0.18 -0.04 6.85 6.57 1nb3K1 GLY 43 H 0.10 0.02 -0.00 -0.55 8.43 8.00 1nb3K1 GLY 43 HA2 0.02 0.23 0.64 -0.51 4.01 4.39 1nb3K1 GLY 43 HA3 0.02 -0.06 0.39 -0.51 4.01 3.86 1nb3K1 LYS 44 H 0.01 0.11 0.11 -0.55 8.42 8.09 1nb3K1 LYS 44 HA 0.01 0.20 0.81 -0.75 4.32 4.59 1nb3K1 LYS 44 HB2 -0.00 0.08 0.03 -0.04 1.87 1.94 1nb3K1 LYS 44 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1nb3K1 LYS 44 HG2 -0.00 -0.14 0.20 -0.04 1.46 1.48 1nb3K1 LYS 44 HG3 -0.01 0.05 0.08 -0.04 1.46 1.54 1nb3K1 LYS 44 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 1nb3K1 LYS 44 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1nb3K1 LYS 44 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 1nb3K1 LYS 44 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1nb3K1 LEU 45 H -0.00 0.26 0.08 -0.55 8.37 8.16 1nb3K1 LEU 45 HA -0.04 0.09 0.70 -0.75 4.35 4.34 1nb3K1 LEU 45 HB2 -0.04 0.04 0.05 -0.04 1.64 1.65 1nb3K1 LEU 45 HB3 -0.06 -0.00 -0.14 -0.04 1.64 1.39 1nb3K1 LEU 45 HG -0.04 -0.04 -0.22 -0.04 1.64 1.30 1nb3K1 LEU 45 HD13 -0.22 0.01 -0.08 -0.04 0.93 0.60 1nb3K1 LEU 45 HD23 -0.22 -0.00 -0.16 -0.04 0.89 0.48 1nb3K1 GLU 46 H -0.03 0.47 0.10 -0.55 8.60 8.59 1nb3K1 GLU 46 HA -0.01 0.12 1.05 -0.75 4.29 4.70 1nb3K1 GLU 46 HB2 -0.01 -0.01 -0.07 -0.04 2.09 1.96 1nb3K1 GLU 46 HB3 -0.01 0.18 0.20 -0.04 1.99 2.32 1nb3K1 GLU 46 HG2 0.02 0.04 -0.51 -0.04 2.34 1.85 1nb3K1 GLU 46 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.24 1nb3K1 ALA 47 H -0.01 0.13 0.10 -0.55 8.40 8.08 1nb3K1 ALA 47 HA 0.03 0.10 0.39 -0.75 4.34 4.10 1nb3K1 ALA 47 HB3 -0.02 -0.00 -0.05 -0.04 1.41 1.30 1nb3K1 VAL 48 H 0.08 0.50 0.43 -0.55 8.24 8.70 1nb3K1 VAL 48 HA 0.06 0.19 1.19 -0.75 4.13 4.82 1nb3K1 VAL 48 HB 0.12 0.10 0.10 -0.04 2.12 2.40 1nb3K1 VAL 48 HG13 0.09 -0.01 -0.00 -0.04 0.97 1.00 1nb3K1 VAL 48 HG23 0.08 0.06 -0.21 -0.04 0.95 0.85 1nb3K1 GLN 49 H 0.11 0.38 0.41 -0.55 8.47 8.82 1nb3K1 GLN 49 HA 0.08 0.16 0.87 -0.75 4.36 4.72 1nb3K1 GLN 49 HB2 0.04 0.05 -0.12 -0.04 2.15 2.08 1nb3K1 GLN 49 HB3 0.04 -0.07 0.07 -0.04 2.02 2.03 1nb3K1 GLN 49 HG2 -0.04 -0.05 -0.06 -0.04 2.40 2.21 1nb3K1 GLN 49 HG3 -0.05 0.20 -0.00 -0.04 2.39 2.49 1nb3K1 GLN 49 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 1nb3K1 GLN 49 HE22 -0.02 0.03 -0.11 -0.04 7.69 7.55 1nb3K1 TYR 50 H -0.16 0.86 0.35 -0.55 8.29 8.79 1nb3K1 TYR 50 HA 0.04 0.16 0.74 -0.75 4.56 4.74 1nb3K1 TYR 50 HB2 0.07 0.11 0.05 -0.04 3.06 3.25 1nb3K1 TYR 50 HB3 0.01 -0.09 -0.21 -0.04 2.98 2.65 1nb3K1 TYR 50 HD2 0.08 -0.01 -0.48 -0.04 7.15 6.70 1nb3K1 TYR 50 HE2 0.06 0.18 -0.17 -0.04 6.85 6.88 1nb3K1 LYS 51 H 0.21 0.78 0.38 -0.55 8.42 9.24 1nb3K1 LYS 51 HA -0.12 0.21 0.85 -0.75 4.32 4.49 1nb3K1 LYS 51 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 1nb3K1 LYS 51 HB3 -0.04 0.04 -0.02 -0.04 1.79 1.72 1nb3K1 LYS 51 HG2 -0.10 0.06 -0.40 -0.04 1.46 0.97 1nb3K1 LYS 51 HG3 -0.08 -0.16 -0.28 -0.04 1.46 0.90 1nb3K1 LYS 51 HD2 -0.10 0.17 -0.02 -0.04 1.69 1.70 1nb3K1 LYS 51 HD3 -0.10 0.13 -0.06 -0.04 1.68 1.61 1nb3K1 LYS 51 HE2 -0.07 -0.09 0.02 -0.04 2.99 2.82 1nb3K1 LYS 51 HE3 -0.07 -0.17 -0.00 -0.04 2.99 2.71 1nb3K1 THR 52 H 0.06 0.19 0.20 -0.55 8.28 8.18 1nb3K1 THR 52 HA 0.19 0.30 1.18 -0.75 4.39 5.31 1nb3K1 THR 52 HB 0.05 0.00 -0.15 -0.04 4.32 4.19 1nb3K1 THR 52 HG23 0.06 0.02 0.02 -0.04 1.22 1.28 1nb3K1 GLN 53 H 0.03 0.48 0.27 -0.55 8.47 8.71 1nb3K1 GLN 53 HA 0.01 0.26 0.87 -0.75 4.36 4.76 1nb3K1 GLN 53 HB2 0.05 -0.04 -0.28 -0.04 2.15 1.84 1nb3K1 GLN 53 HB3 0.19 -0.12 -0.03 -0.04 2.02 2.02 1nb3K1 GLN 53 HG2 0.03 0.15 -0.27 -0.04 2.40 2.28 1nb3K1 GLN 53 HG3 0.00 0.14 -0.43 -0.04 2.39 2.07 1nb3K1 GLN 53 HE21 0.04 -0.11 -0.06 -0.04 6.97 6.80 1nb3K1 GLN 53 HE22 -0.00 0.48 0.04 -0.04 7.69 8.17 1nb3K1 VAL 54 H 0.00 0.18 0.14 -0.55 8.24 8.01 1nb3K1 VAL 54 HA -0.03 0.15 0.79 -0.75 4.13 4.28 1nb3K1 VAL 54 HB -0.00 -0.07 0.12 -0.04 2.12 2.13 1nb3K1 VAL 54 HG13 -0.01 0.04 -0.02 -0.04 0.97 0.94 1nb3K1 VAL 54 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.92 1nb3K1 VAL 55 H 0.01 0.73 0.16 -0.55 8.24 8.59 1nb3K1 VAL 55 HA 0.03 0.12 0.53 -0.75 4.13 4.05 1nb3K1 VAL 55 HB 0.08 -0.30 0.13 -0.04 2.12 1.99 1nb3K1 VAL 55 HG13 0.04 0.03 -0.15 -0.04 0.97 0.85 1nb3K1 VAL 55 HG23 0.16 -0.03 -0.40 -0.04 0.95 0.64 1nb3K1 ALA 56 H 0.09 0.09 0.05 -0.55 8.40 8.09 1nb3K1 ALA 56 HA 0.05 0.05 0.46 -0.75 4.34 4.15 1nb3K1 ALA 56 HB3 0.16 -0.04 0.09 -0.04 1.41 1.58 1nb3K1 GLY 57 H 0.28 -0.01 -0.22 -0.55 8.43 7.93 1nb3K1 GLY 57 HA2 -0.05 0.19 0.81 -0.51 4.01 4.44 1nb3K1 GLY 57 HA3 -0.19 0.28 0.29 -0.51 4.01 3.88 1nb3K1 THR 58 H -0.36 0.60 0.29 -0.55 8.28 8.25 1nb3K1 THR 58 HA -0.13 0.21 1.08 -0.75 4.39 4.81 1nb3K1 THR 58 HB -0.40 -0.02 0.06 -0.04 4.32 3.91 1nb3K1 THR 58 HG23 -0.67 0.00 -0.17 -0.04 1.22 0.34 1nb3K1 ASN 59 H -0.09 0.59 0.32 -0.55 8.53 8.80 1nb3K1 ASN 59 HA -0.04 0.09 0.57 -0.75 4.76 4.63 1nb3K1 ASN 59 HB2 0.09 0.08 0.05 -0.04 2.88 3.06 1nb3K1 ASN 59 HB3 -0.08 -0.02 -0.12 -0.04 2.79 2.54 1nb3K1 ASN 59 HD21 0.04 -0.01 -0.11 -0.04 7.03 6.90 1nb3K1 ASN 59 HD22 0.12 0.06 -0.13 -0.04 7.74 7.74 1nb3K1 TYR 60 H -0.08 0.14 0.04 -0.55 8.29 7.84 1nb3K1 TYR 60 HA 0.09 0.25 1.03 -0.75 4.56 5.18 1nb3K1 TYR 60 HB2 -0.06 0.07 0.20 -0.04 3.06 3.24 1nb3K1 TYR 60 HB3 -0.01 -0.04 -0.01 -0.04 2.98 2.88 1nb3K1 TYR 60 HD2 -0.01 0.07 -0.09 -0.04 7.15 7.09 1nb3K1 TYR 60 HE2 -0.07 -0.02 -0.10 -0.04 6.85 6.62 1nb3K1 TYR 61 H 0.48 0.40 0.15 -0.55 8.29 8.76 1nb3K1 TYR 61 HA 0.02 0.23 0.92 -0.75 4.56 4.98 1nb3K1 TYR 61 HB2 -0.01 -0.03 0.11 -0.04 3.06 3.08 1nb3K1 TYR 61 HB3 -0.04 0.07 -0.02 -0.04 2.98 2.94 1nb3K1 TYR 61 HD2 -0.20 0.08 -0.08 -0.04 7.15 6.90 1nb3K1 TYR 61 HE2 -0.36 -0.09 -0.08 -0.04 6.85 6.29 1nb3K1 ILE 62 H 0.12 0.84 0.36 -0.55 8.25 9.02 1nb3K1 ILE 62 HA 0.14 0.17 1.18 -0.75 4.18 4.93 1nb3K1 ILE 62 HB 0.07 -0.10 0.00 -0.04 1.89 1.81 1nb3K1 ILE 62 HG12 0.10 -0.01 -0.36 -0.04 1.49 1.17 1nb3K1 ILE 62 HG13 0.08 0.21 -0.23 -0.04 1.21 1.23 1nb3K1 ILE 62 HG23 0.08 0.01 -0.09 -0.04 0.93 0.88 1nb3K1 ILE 62 HD13 -0.09 -0.02 -0.11 -0.04 0.88 0.62 1nb3K1 LYS 63 H 0.08 0.49 0.27 -0.55 8.42 8.71 1nb3K1 LYS 63 HA 0.24 0.25 0.82 -0.75 4.32 4.88 1nb3K1 LYS 63 HB2 0.05 0.06 0.06 -0.04 1.87 1.99 1nb3K1 LYS 63 HB3 0.08 -0.07 0.20 -0.04 1.79 1.96 1nb3K1 LYS 63 HG2 0.19 -0.15 -0.28 -0.04 1.46 1.18 1nb3K1 LYS 63 HG3 0.29 0.09 -0.10 -0.04 1.46 1.69 1nb3K1 LYS 63 HD2 0.07 -0.07 -0.03 -0.04 1.69 1.61 1nb3K1 LYS 63 HD3 0.05 0.04 -0.02 -0.04 1.68 1.70 1nb3K1 LYS 63 HE2 0.33 -0.07 -0.05 -0.04 2.99 3.16 1nb3K1 LYS 63 HE3 0.09 -0.04 -0.06 -0.04 2.99 2.93 1nb3K1 VAL 64 H 0.21 0.47 0.30 -0.55 8.24 8.67 1nb3K1 VAL 64 HA 0.08 0.27 1.06 -0.75 4.13 4.79 1nb3K1 VAL 64 HB 0.03 -0.08 -0.02 -0.04 2.12 2.02 1nb3K1 VAL 64 HG13 -0.04 -0.01 -0.42 -0.04 0.97 0.45 1nb3K1 VAL 64 HG23 0.03 0.02 -0.30 -0.04 0.95 0.65 1nb3K1 ARG 65 H 0.03 0.70 0.30 -0.55 8.46 8.93 1nb3K1 ARG 65 HA -0.34 0.24 1.02 -0.75 4.34 4.50 1nb3K1 ARG 65 HB2 0.14 -0.02 0.03 -0.04 1.90 2.01 1nb3K1 ARG 65 HB3 -0.00 -0.01 0.20 -0.04 1.80 1.95 1nb3K1 ARG 65 HG2 -0.42 0.22 -0.11 -0.04 1.67 1.32 1nb3K1 ARG 65 HG3 -0.44 -0.06 -0.02 -0.04 1.67 1.10 1nb3K1 ARG 65 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 1nb3K1 ARG 65 HD3 -0.05 -0.05 -0.06 -0.04 3.22 3.03 1nb3K1 ALA 66 H -0.22 0.45 0.17 -0.55 8.40 8.26 1nb3K1 ALA 66 HA -0.07 0.29 0.97 -0.75 4.34 4.78 1nb3K1 ALA 66 HB3 -0.05 -0.05 -0.07 -0.04 1.41 1.20 1nb3K1 GLY 67 H -0.02 0.11 0.11 -0.55 8.43 8.08 1nb3K1 GLY 67 HA2 -0.02 0.02 0.33 -0.51 4.01 3.82 1nb3K1 GLY 67 HA3 -0.02 -0.04 0.37 -0.51 4.01 3.81 1nb3K1 ASP 68 H -0.03 0.10 0.17 -0.55 8.40 8.09 1nb3K1 ASP 68 HA -0.03 0.11 0.86 -0.75 4.63 4.82 1nb3K1 ASP 68 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.82 1nb3K1 ASP 68 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 1nb3K1 ASN 92 H -0.04 0.15 0.14 -0.55 8.53 8.23 1nb3K1 ASN 92 HA -0.16 0.06 0.26 -0.75 4.76 4.17 1nb3K1 ASN 92 HB2 0.07 0.01 0.00 -0.04 2.88 2.92 1nb3K1 ASN 92 HB3 0.23 -0.03 0.20 -0.04 2.79 3.15 1nb3K1 ASN 92 HD21 0.09 0.01 0.04 -0.04 7.03 7.12 1nb3K1 ASN 92 HD22 0.17 -0.03 0.05 -0.04 7.74 7.89 1nb3K1 LYS 93 H -0.21 0.25 -0.53 -0.55 8.42 7.37 1nb3K1 LYS 93 HA 0.03 0.16 0.96 -0.75 4.32 4.71 1nb3K1 LYS 93 HB2 -0.02 0.09 0.07 -0.04 1.87 1.96 1nb3K1 LYS 93 HB3 -0.06 -0.06 0.00 -0.04 1.79 1.63 1nb3K1 LYS 93 HG2 0.02 0.02 0.08 -0.04 1.46 1.54 1nb3K1 LYS 93 HG3 0.03 0.02 0.09 -0.04 1.46 1.56 1nb3K1 LYS 93 HD2 0.04 -0.05 -0.09 -0.04 1.69 1.54 1nb3K1 LYS 93 HD3 0.06 -0.07 -0.05 -0.04 1.68 1.58 1nb3K1 LYS 93 HE2 0.03 0.06 0.02 -0.04 2.99 3.06 1nb3K1 LYS 93 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.96 1nb3K1 TYR 94 H 0.16 0.31 0.23 -0.55 8.29 8.44 1nb3K1 TYR 94 HA 0.02 0.22 0.92 -0.75 4.56 4.97 1nb3K1 TYR 94 HB2 0.00 0.29 -0.28 -0.04 3.06 3.03 1nb3K1 TYR 94 HB3 0.05 0.04 -0.08 -0.04 2.98 2.95 1nb3K1 TYR 94 HD2 0.03 0.10 -0.25 -0.04 7.15 6.99 1nb3K1 TYR 94 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 1nb3K1 MET 95 H 0.14 0.58 0.34 -0.55 8.47 8.97 1nb3K1 MET 95 HA 0.03 0.18 0.90 -0.75 4.52 4.87 1nb3K1 MET 95 HB2 0.01 -0.04 0.00 -0.04 2.15 2.08 1nb3K1 MET 95 HB3 0.07 -0.02 0.09 -0.04 2.03 2.13 1nb3K1 MET 95 HG2 0.02 -0.08 0.03 -0.04 2.63 2.57 1nb3K1 MET 95 HG3 -0.02 -0.06 -0.37 -0.04 2.56 2.07 1nb3K1 MET 95 HE3 -0.44 -0.01 -0.15 -0.04 2.10 1.46 1nb3K1 HIS 96 H 0.19 0.47 0.24 -0.55 8.41 8.76 1nb3K1 HIS 96 HA 0.16 0.28 1.00 -0.75 4.63 5.32 1nb3K1 HIS 96 HB2 0.14 -0.06 0.11 -0.04 3.26 3.41 1nb3K1 HIS 96 HB3 0.36 0.03 -0.05 -0.04 3.20 3.50 1nb3K1 HIS 96 HD2 0.17 -0.03 -0.12 -0.04 6.97 6.94 1nb3K1 HIS 96 HE1 0.06 0.15 -0.15 -0.04 7.75 7.77 1nb3K1 LEU 97 H 0.19 0.42 0.22 -0.55 8.37 8.66 1nb3K1 LEU 97 HA 0.24 0.21 0.86 -0.75 4.35 4.91 1nb3K1 LEU 97 HB2 0.08 0.01 0.14 -0.04 1.64 1.84 1nb3K1 LEU 97 HB3 0.08 0.03 -0.01 -0.04 1.64 1.71 1nb3K1 LEU 97 HG 0.07 0.06 -0.03 -0.04 1.64 1.70 1nb3K1 LEU 97 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 1nb3K1 LEU 97 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 1nb3K1 LYS 98 H 0.13 0.73 0.33 -0.55 8.42 9.06 1nb3K1 LYS 98 HA -0.29 0.22 0.89 -0.75 4.32 4.38 1nb3K1 LYS 98 HB2 -0.50 0.04 -0.10 -0.04 1.87 1.28 1nb3K1 LYS 98 HB3 -0.11 -0.12 0.23 -0.04 1.79 1.74 1nb3K1 LYS 98 HG2 -0.51 -0.06 -0.29 -0.04 1.46 0.56 1nb3K1 LYS 98 HG3 -1.56 0.02 -0.11 -0.04 1.46 -0.23 1nb3K1 LYS 98 HD2 -0.46 -0.02 -0.12 -0.04 1.69 1.06 1nb3K1 LYS 98 HD3 -0.20 -0.08 -0.14 -0.04 1.68 1.21 1nb3K1 LYS 98 HE2 -0.29 -0.09 -0.11 -0.04 2.99 2.46 1nb3K1 LYS 98 HE3 -0.26 0.16 -0.07 -0.04 2.99 2.78 1nb3K1 VAL 99 H -0.05 0.66 0.20 -0.55 8.24 8.50 1nb3K1 VAL 99 HA 0.04 0.24 1.43 -0.75 4.13 5.09 1nb3K1 VAL 99 HB 0.11 -0.04 0.05 -0.04 2.12 2.20 1nb3K1 VAL 99 HG13 0.05 0.04 -0.36 -0.04 0.97 0.66 1nb3K1 VAL 99 HG23 0.03 0.01 -0.25 -0.04 0.95 0.70 1nb3K1 PHE 100 H 0.16 0.52 0.42 -0.55 8.34 8.89 1nb3K1 PHE 100 HA -0.07 0.10 0.58 -0.75 4.62 4.48 1nb3K1 PHE 100 HB2 -0.05 -0.03 0.07 -0.04 3.15 3.10 1nb3K1 PHE 100 HB3 -0.02 -0.00 0.13 -0.04 3.06 3.13 1nb3K1 PHE 100 HD2 -0.04 0.01 -0.17 -0.04 7.28 7.05 1nb3K1 PHE 100 HE2 -0.03 -0.11 -0.15 -0.04 7.38 7.05 1nb3K1 PHE 100 HZ -0.02 -0.07 -0.11 -0.04 7.32 7.07 1nb3K1 LYS 101 H -0.93 0.47 0.32 -0.55 8.42 7.72 1nb3K1 LYS 101 HA -0.32 0.09 0.88 -0.75 4.32 4.21 1nb3K1 LYS 101 HB2 -0.09 0.02 -0.09 -0.04 1.87 1.67 1nb3K1 LYS 101 HB3 -0.33 -0.09 0.21 -0.04 1.79 1.54 1nb3K1 LYS 101 HG2 -0.14 0.17 -0.13 -0.04 1.46 1.32 1nb3K1 LYS 101 HG3 -0.07 -0.04 -0.01 -0.04 1.46 1.30 1nb3K1 LYS 101 HD2 0.32 -0.02 -0.07 -0.04 1.69 1.87 1nb3K1 LYS 101 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1nb3K1 LYS 101 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1nb3K1 LYS 101 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1nb3K1 SER 102 H -0.30 0.17 -0.03 -0.55 8.46 7.76 1nb3K1 SER 102 HA -0.31 -0.04 0.28 -0.75 4.49 3.66 1nb3K1 SER 102 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.88 1nb3K1 SER 102 HB3 -0.05 0.23 -0.03 -0.04 3.93 4.05 1nb3K1 LEU 102 H 0.00 0.04 0.12 -0.55 8.37 7.98 1nb3K1 LEU 102 HA -0.05 0.22 0.77 -0.75 4.35 4.53 1nb3K1 LEU 102 HB2 0.02 -0.11 0.14 -0.04 1.64 1.65 1nb3K1 LEU 102 HB3 -0.00 -0.08 0.07 -0.04 1.64 1.59 1nb3K1 LEU 102 HG 0.02 -0.12 -0.38 -0.04 1.64 1.12 1nb3K1 LEU 102 HD13 0.02 0.01 0.09 -0.04 0.93 1.00 1nb3K1 LEU 102 HD23 -0.02 0.05 0.21 -0.04 0.89 1.09 1nb3K1 PRO 103 HA -0.02 0.07 0.28 -0.51 4.44 4.26 1nb3K1 PRO 103 HB2 -0.01 -0.05 0.03 -0.04 2.28 2.22 1nb3K1 PRO 103 HB3 -0.01 0.04 0.04 -0.04 2.02 2.04 1nb3K1 PRO 103 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 1nb3K1 PRO 103 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 1nb3K1 PRO 103 HD2 -0.02 0.06 0.19 -0.04 3.68 3.88 1nb3K1 PRO 103 HD3 -0.04 0.21 0.24 -0.04 3.65 4.02 1nb3K1 GLY 104 H -0.00 -0.03 -0.54 -0.55 8.43 7.31 1nb3K1 GLY 104 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 1nb3K1 GLY 104 HA3 0.00 -0.06 0.25 -0.51 4.01 3.69 1nb3K1 GLN 105 H 0.01 0.01 0.01 -0.55 8.47 7.96 1nb3K1 GLN 105 HA 0.01 0.02 0.50 -0.75 4.36 4.14 1nb3K1 GLN 105 HB2 0.04 -0.08 0.13 -0.04 2.15 2.20 1nb3K1 GLN 105 HB3 0.04 0.04 -0.09 -0.04 2.02 1.97 1nb3K1 GLN 105 HG2 0.04 -0.00 0.00 -0.04 2.40 2.40 1nb3K1 GLN 105 HG3 0.02 0.04 -0.00 -0.04 2.39 2.41 1nb3K1 GLN 105 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.91 1nb3K1 GLN 105 HE22 0.01 0.08 -0.20 -0.04 7.69 7.55 1nb3K1 ASN 105 H 0.01 0.09 0.20 -0.55 8.53 8.28 1nb3K1 ASN 105 HA 0.00 0.11 0.41 -0.75 4.76 4.53 1nb3K1 ASN 105 HB2 0.01 0.03 0.19 -0.04 2.88 3.06 1nb3K1 ASN 105 HB3 0.01 -0.05 0.23 -0.04 2.79 2.94 1nb3K1 ASN 105 HD21 0.00 -0.02 -0.10 -0.04 7.03 6.87 1nb3K1 ASN 105 HD22 0.01 -0.03 -0.12 -0.04 7.74 7.55 1nb3K1 GLU 106 H 0.00 0.35 0.31 -0.55 8.60 8.72 1nb3K1 GLU 106 HA 0.02 0.11 0.76 -0.75 4.29 4.42 1nb3K1 GLU 106 HB2 0.05 -0.01 -0.40 -0.04 2.09 1.68 1nb3K1 GLU 106 HB3 0.03 -0.06 -0.05 -0.04 1.99 1.86 1nb3K1 GLU 106 HG2 0.05 0.01 0.12 -0.04 2.34 2.49 1nb3K1 GLU 106 HG3 0.06 0.00 0.04 -0.04 2.34 2.40 1nb3K1 ASP 107 H 0.02 0.14 0.12 -0.55 8.40 8.14 1nb3K1 ASP 107 HA -0.00 0.16 0.84 -0.75 4.63 4.87 1nb3K1 ASP 107 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 1nb3K1 ASP 107 HB3 0.01 0.05 0.10 -0.04 2.70 2.81 1nb3K1 LEU 108 H -0.00 0.09 0.13 -0.55 8.37 8.04 1nb3K1 LEU 108 HA -0.01 0.13 0.52 -0.75 4.35 4.24 1nb3K1 LEU 108 HB2 -0.00 -0.02 0.13 -0.04 1.64 1.71 1nb3K1 LEU 108 HB3 0.01 0.04 -0.05 -0.04 1.64 1.59 1nb3K1 LEU 108 HG 0.01 0.04 -0.01 -0.04 1.64 1.64 1nb3K1 LEU 108 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1nb3K1 LEU 108 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 1nb3K1 VAL 109 H 0.07 0.58 0.36 -0.55 8.24 8.69 1nb3K1 VAL 109 HA 0.07 0.14 0.89 -0.75 4.13 4.47 1nb3K1 VAL 109 HB 0.25 -0.07 0.14 -0.04 2.12 2.40 1nb3K1 VAL 109 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.82 1nb3K1 VAL 109 HG23 0.11 0.12 -0.05 -0.04 0.95 1.09 1nb3K1 LEU 110 H 0.07 0.21 0.09 -0.55 8.37 8.20 1nb3K1 LEU 110 HA 0.07 0.12 0.68 -0.75 4.35 4.47 1nb3K1 LEU 110 HB2 0.06 0.02 0.02 -0.04 1.64 1.70 1nb3K1 LEU 110 HB3 0.09 0.04 0.14 -0.04 1.64 1.87 1nb3K1 LEU 110 HG 0.19 -0.00 -0.23 -0.04 1.64 1.56 1nb3K1 LEU 110 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.88 1nb3K1 LEU 110 HD23 0.09 0.02 -0.20 -0.04 0.89 0.76 1nb3K1 THR 111 H 0.05 0.37 0.43 -0.55 8.28 8.57 1nb3K1 THR 111 HA 0.05 0.13 0.56 -0.75 4.39 4.37 1nb3K1 THR 111 HB -0.02 -0.01 -0.07 -0.04 4.32 4.17 1nb3K1 THR 111 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.14 1nb3K1 GLY 112 H 0.10 0.33 0.14 -0.55 8.43 8.46 1nb3K1 GLY 112 HA2 0.08 0.15 0.54 -0.51 4.01 4.27 1nb3K1 GLY 112 HA3 0.41 0.01 0.34 -0.51 4.01 4.25 1nb3K1 TYR 113 H -0.26 0.34 0.17 -0.55 8.29 7.99 1nb3K1 TYR 113 HA 0.20 0.36 0.65 -0.75 4.56 5.01 1nb3K1 TYR 113 HB2 0.05 -0.06 -0.03 -0.04 3.06 2.98 1nb3K1 TYR 113 HB3 0.07 0.05 -0.12 -0.04 2.98 2.94 1nb3K1 TYR 113 HD2 0.04 -0.02 -0.32 -0.04 7.15 6.81 1nb3K1 TYR 113 HE2 0.04 0.02 -0.07 -0.04 6.85 6.80 1nb3K1 GLN 114 H 0.18 0.34 0.23 -0.55 8.47 8.66 1nb3K1 GLN 114 HA -0.10 0.16 0.87 -0.75 4.36 4.54 1nb3K1 GLN 114 HB2 -0.07 -0.06 0.08 -0.04 2.15 2.06 1nb3K1 GLN 114 HB3 -0.16 0.08 0.03 -0.04 2.02 1.93 1nb3K1 GLN 114 HG2 -0.56 0.05 -0.05 -0.04 2.40 1.80 1nb3K1 GLN 114 HG3 -0.69 -0.05 -0.31 -0.04 2.39 1.30 1nb3K1 GLN 114 HE21 -0.29 0.01 -0.14 -0.04 6.97 6.51 1nb3K1 GLN 114 HE22 -0.95 -0.01 -0.09 -0.04 7.69 6.60 1nb3K1 VAL 115 H 0.05 0.17 0.12 -0.55 8.24 8.03 1nb3K1 VAL 115 HA 0.06 0.12 0.81 -0.75 4.13 4.35 1nb3K1 VAL 115 HB 0.12 0.05 0.09 -0.04 2.12 2.34 1nb3K1 VAL 115 HG13 0.08 0.02 0.08 -0.04 0.97 1.11 1nb3K1 VAL 115 HG23 0.20 0.00 -0.19 -0.04 0.95 0.92 1nb3K1 ASP 115 H 0.04 0.09 0.19 -0.55 8.40 8.18 1nb3K1 ASP 115 HA 0.04 0.00 0.43 -0.75 4.63 4.35 1nb3K1 ASP 115 HB2 0.01 0.11 -0.37 -0.04 2.71 2.42 1nb3K1 ASP 115 HB3 0.02 0.00 0.17 -0.04 2.70 2.84 1nb3K1 LYS 116 H 0.00 0.67 0.07 -0.55 8.42 8.62 1nb3K1 LYS 116 HA -0.06 0.14 0.90 -0.75 4.32 4.55 1nb3K1 LYS 116 HB2 -0.20 -0.02 -0.32 -0.04 1.87 1.29 1nb3K1 LYS 116 HB3 -0.25 0.01 -0.05 -0.04 1.79 1.45 1nb3K1 LYS 116 HG2 -0.18 0.08 -0.22 -0.04 1.46 1.10 1nb3K1 LYS 116 HG3 -0.35 -0.01 -0.31 -0.04 1.46 0.76 1nb3K1 LYS 116 HD2 -1.40 -0.01 -0.18 -0.04 1.69 0.05 1nb3K1 LYS 116 HD3 -0.46 -0.01 -0.11 -0.04 1.68 1.06 1nb3K1 LYS 116 HE2 -0.14 0.02 -0.10 -0.04 2.99 2.73 1nb3K1 LYS 116 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.81 1nb3K1 ASN 117 H -0.05 0.08 0.13 -0.55 8.53 8.14 1nb3K1 ASN 117 HA -0.03 0.18 0.56 -0.75 4.76 4.72 1nb3K1 ASN 117 HB2 -0.05 0.01 0.08 -0.04 2.88 2.88 1nb3K1 ASN 117 HB3 -0.09 -0.14 0.01 -0.04 2.79 2.54 1nb3K1 ASN 117 HD21 0.01 0.04 0.01 -0.04 7.03 7.04 1nb3K1 ASN 117 HD22 -0.01 -0.04 0.08 -0.04 7.74 7.73 1nb3K1 LYS 118 H -0.41 0.16 0.11 -0.55 8.42 7.73 1nb3K1 LYS 118 HA -1.22 0.14 0.32 -0.75 4.32 2.81 1nb3K1 LYS 118 HB2 -0.99 0.03 0.07 -0.04 1.87 0.94 1nb3K1 LYS 118 HB3 -0.31 -0.04 0.04 -0.04 1.79 1.44 1nb3K1 LYS 118 HG2 -0.23 0.03 -0.04 -0.04 1.46 1.18 1nb3K1 LYS 118 HG3 -0.17 0.01 -0.01 -0.04 1.46 1.25 1nb3K1 LYS 118 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.55 1nb3K1 LYS 118 HD3 -0.07 0.00 -0.13 -0.04 1.68 1.44 1nb3K1 LYS 118 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1nb3K1 LYS 118 HE3 0.10 0.01 -0.02 -0.04 2.99 3.03 1nb3K1 ASP 119 H -0.16 0.02 -0.24 -0.55 8.40 7.48 1nb3K1 ASP 119 HA -0.06 0.26 0.73 -0.75 4.63 4.80 1nb3K1 ASP 119 HB2 -0.05 -0.04 -0.02 -0.04 2.71 2.56 1nb3K1 ASP 119 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74 1nb3K1 ASP 120 H -0.06 0.32 -0.66 -0.55 8.40 7.46 1nb3K1 ASP 120 HA 0.03 -0.00 0.46 -0.75 4.63 4.36 1nb3K1 ASP 120 HB2 -0.02 0.25 0.09 -0.04 2.71 2.99 1nb3K1 ASP 120 HB3 0.14 0.04 -0.06 -0.04 2.70 2.78 1nb3K1 GLU 121 H 0.04 0.10 0.16 -0.55 8.60 8.36 1nb3K1 GLU 121 HA 0.01 0.02 0.37 -0.75 4.29 3.93 1nb3K1 GLU 121 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 1nb3K1 GLU 121 HB3 0.02 -0.05 0.10 -0.04 1.99 2.02 1nb3K1 GLU 121 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.11 1nb3K1 GLU 121 HG3 -0.02 0.07 -0.25 -0.04 2.34 2.11 1nb3K1 LEU 122 H -0.04 0.10 0.06 -0.55 8.37 7.94 1nb3K1 LEU 122 HA -0.20 0.04 0.36 -0.75 4.35 3.80 1nb3K1 LEU 122 HB2 -0.08 -0.04 0.08 -0.04 1.64 1.55 1nb3K1 LEU 122 HB3 -0.09 0.05 -0.12 -0.04 1.64 1.44 1nb3K1 LEU 122 HG -0.21 0.08 -0.05 -0.04 1.64 1.42 1nb3K1 LEU 122 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1nb3K1 LEU 122 HD23 -0.41 -0.01 -0.33 -0.04 0.89 0.09 1nb3K1 THR 123 H 0.10 0.15 0.14 -0.55 8.28 8.12 1nb3K1 THR 123 HA -0.05 0.12 0.56 -0.75 4.39 4.27 1nb3K1 THR 123 HB 0.05 0.00 0.07 -0.04 4.32 4.40 1nb3K1 THR 123 HG23 0.04 0.06 -0.08 -0.04 1.22 1.20 1nb3K1 GLY 124 H -0.07 0.15 0.12 -0.55 8.43 8.08 1nb3K1 GLY 124 HA2 -0.58 0.15 0.76 -0.51 4.01 3.84 1nb3K1 GLY 124 HA3 -0.36 0.02 0.25 -0.51 4.01 3.41 1nb3K1 PHE 125 H -0.05 0.28 -0.02 -0.55 8.34 7.99 1nb3K1 PHE 125 HA 0.06 0.18 0.37 -0.75 4.62 4.47 1nb3K1 PHE 125 HB2 0.06 0.03 -0.01 -0.04 3.15 3.19 1nb3K1 PHE 125 HB3 0.07 0.07 -0.23 -0.04 3.06 2.93 1nb3K1 PHE 125 HD2 0.10 0.03 -0.20 -0.04 7.28 7.18 1nb3K1 PHE 125 HE2 0.13 -0.05 -0.14 -0.04 7.38 7.28 1nb3K1 PHE 125 HZ 0.11 0.15 -0.34 -0.04 7.32 7.19