============================================================================= 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 -1.780 59.559 77.709 -99.200 -91.000 TYR 43 0.840 -4.497 60.807 57.360 -99.200 -91.000 TYR 53 0.840 -1.641 55.200 58.981 -99.200 -91.000 TYR 54 0.840 5.462 59.757 60.641 -99.200 -91.000 TYR 64 0.840 -3.998 70.199 70.145 -99.200 -91.000 HIS 66 0.900 2.548 66.300 66.427 -99.200 -91.000 PHE 70 1.000 5.345 49.001 60.193 -99.200 -91.000 TYR 85 0.840 5.663 58.221 73.974 -99.200 -91.000 PHE 98 1.000 7.854 61.865 65.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nb3L1 MET 6 HA -0.03 -0.04 0.23 -0.75 4.52 3.92 1nb3L1 MET 6 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.09 1nb3L1 MET 6 HB3 -0.02 -0.05 0.09 -0.04 2.03 2.01 1nb3L1 MET 6 HG2 -0.02 -0.07 -0.07 -0.04 2.63 2.43 1nb3L1 MET 6 HG3 -0.03 0.22 -0.26 -0.04 2.56 2.44 1nb3L1 MET 6 HE3 -0.03 -0.04 0.03 -0.04 2.10 2.01 1nb3L1 ILE 7 H -0.03 0.05 0.08 -0.55 8.25 7.80 1nb3L1 ILE 7 HA -0.02 0.19 0.77 -0.75 4.18 4.37 1nb3L1 ILE 7 HB -0.02 0.03 0.13 -0.04 1.89 2.00 1nb3L1 ILE 7 HG12 -0.03 -0.12 -0.08 -0.04 1.49 1.22 1nb3L1 ILE 7 HG13 -0.02 0.14 -0.43 -0.04 1.21 0.85 1nb3L1 ILE 7 HG23 -0.02 0.01 -0.03 -0.04 0.93 0.84 1nb3L1 ILE 7 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 1nb3L1 PRO 8 HA -0.02 0.17 0.97 -0.51 4.44 5.06 1nb3L1 PRO 8 HB2 -0.01 -0.00 0.17 -0.04 2.28 2.39 1nb3L1 PRO 8 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1nb3L1 PRO 8 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1nb3L1 PRO 8 HG3 -0.01 0.09 -0.09 -0.04 2.03 1.98 1nb3L1 PRO 8 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1nb3L1 PRO 8 HD3 -0.01 0.20 0.10 -0.04 3.65 3.90 1nb3L1 GLY 9 H -0.02 0.20 0.20 -0.55 8.43 8.26 1nb3L1 GLY 9 HA2 -0.02 0.09 0.39 -0.51 4.01 3.95 1nb3L1 GLY 9 HA3 -0.02 0.14 0.71 -0.51 4.01 4.33 1nb3L1 GLY 10 H -0.04 0.15 -0.28 -0.55 8.43 7.72 1nb3L1 GLY 10 HA2 -0.07 0.13 0.69 -0.51 4.01 4.25 1nb3L1 GLY 10 HA3 -0.06 -0.00 0.28 -0.51 4.01 3.73 1nb3L1 LEU 11 H -0.13 0.03 0.16 -0.55 8.37 7.89 1nb3L1 LEU 11 HA -0.19 0.16 0.52 -0.75 4.35 4.09 1nb3L1 LEU 11 HB2 -0.16 -0.00 0.13 -0.04 1.64 1.56 1nb3L1 LEU 11 HB3 -0.21 0.03 0.04 -0.04 1.64 1.45 1nb3L1 LEU 11 HG -0.30 -0.13 0.06 -0.04 1.64 1.21 1nb3L1 LEU 11 HD13 -0.59 0.04 -0.29 -0.04 0.93 0.05 1nb3L1 LEU 11 HD23 -0.66 -0.01 -0.18 -0.04 0.89 0.01 1nb3L1 SER 12 H -0.12 0.30 0.32 -0.55 8.46 8.42 1nb3L1 SER 12 HA -0.07 0.12 0.57 -0.75 4.49 4.36 1nb3L1 SER 12 HB2 -0.08 -0.07 0.25 -0.04 3.95 4.01 1nb3L1 SER 12 HB3 -0.07 0.06 0.17 -0.04 3.93 4.04 1nb3L1 GLU 13 H -0.09 0.10 0.20 -0.55 8.60 8.26 1nb3L1 GLU 13 HA -0.07 0.07 0.66 -0.75 4.29 4.20 1nb3L1 GLU 13 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.11 1nb3L1 GLU 13 HB3 -0.07 -0.01 0.16 -0.04 1.99 2.03 1nb3L1 GLU 13 HG2 -0.05 0.11 0.04 -0.04 2.34 2.39 1nb3L1 GLU 13 HG3 -0.04 -0.07 0.13 -0.04 2.34 2.32 1nb3L1 ALA 14 H -0.07 0.04 0.18 -0.55 8.40 8.01 1nb3L1 ALA 14 HA -0.13 0.25 0.57 -0.75 4.34 4.28 1nb3L1 ALA 14 HB3 -0.03 -0.03 0.15 -0.04 1.41 1.45 1nb3L1 LYS 15 H -0.14 0.37 0.39 -0.55 8.42 8.49 1nb3L1 LYS 15 HA -0.04 0.08 0.33 -0.75 4.32 3.93 1nb3L1 LYS 15 HB2 -0.12 -0.02 -0.07 -0.04 1.87 1.62 1nb3L1 LYS 15 HB3 -0.05 -0.02 0.17 -0.04 1.79 1.84 1nb3L1 LYS 15 HG2 -0.24 -0.11 -0.08 -0.04 1.46 0.99 1nb3L1 LYS 15 HG3 -0.24 0.42 -0.66 -0.04 1.46 0.94 1nb3L1 LYS 15 HD2 -0.87 0.25 -0.38 -0.04 1.69 0.65 1nb3L1 LYS 15 HD3 -2.67 -0.11 -0.24 -0.04 1.68 -1.38 1nb3L1 LYS 15 HE2 -0.33 -0.02 -0.03 -0.04 2.99 2.57 1nb3L1 LYS 15 HE3 -0.38 0.12 0.01 -0.04 2.99 2.70 1nb3L1 PRO 16 HA 0.10 0.14 0.73 -0.51 4.44 4.91 1nb3L1 PRO 16 HB2 0.06 0.10 0.06 -0.04 2.28 2.47 1nb3L1 PRO 16 HB3 0.06 -0.00 0.18 -0.04 2.02 2.21 1nb3L1 PRO 16 HG2 0.07 0.04 0.12 -0.04 2.03 2.22 1nb3L1 PRO 16 HG3 0.04 0.02 0.10 -0.04 2.03 2.15 1nb3L1 PRO 16 HD2 0.03 0.11 0.23 -0.04 3.68 4.01 1nb3L1 PRO 16 HD3 0.03 0.10 0.13 -0.04 3.65 3.87 1nb3L1 ALA 17 H 0.11 0.38 0.07 -0.55 8.40 8.41 1nb3L1 ALA 17 HA 0.10 0.03 0.26 -0.75 4.34 3.97 1nb3L1 ALA 17 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.28 1nb3L1 THR 18 H -0.10 0.10 0.28 -0.55 8.28 8.02 1nb3L1 THR 18 HA -0.01 0.30 0.79 -0.75 4.39 4.71 1nb3L1 THR 18 HB -0.02 0.11 0.12 -0.04 4.32 4.48 1nb3L1 THR 18 HG23 0.02 0.07 -0.16 -0.04 1.22 1.10 1nb3L1 PRO 19 HA -0.04 0.06 0.34 -0.51 4.44 4.28 1nb3L1 PRO 19 HB2 -0.03 0.06 -0.01 -0.04 2.28 2.25 1nb3L1 PRO 19 HB3 -0.03 0.07 0.13 -0.04 2.02 2.14 1nb3L1 PRO 19 HG2 -0.02 0.09 0.09 -0.04 2.03 2.15 1nb3L1 PRO 19 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 1nb3L1 PRO 19 HD2 -0.02 0.14 0.18 -0.04 3.68 3.94 1nb3L1 PRO 19 HD3 -0.01 0.22 0.25 -0.04 3.65 4.07 1nb3L1 GLU 20 H -0.09 0.02 -0.85 -0.55 8.60 7.14 1nb3L1 GLU 20 HA -0.09 0.19 0.72 -0.75 4.29 4.36 1nb3L1 GLU 20 HB2 -0.06 0.01 -0.00 -0.04 2.09 1.99 1nb3L1 GLU 20 HB3 -0.12 0.02 -0.00 -0.04 1.99 1.85 1nb3L1 GLU 20 HG2 -0.11 -0.01 0.04 -0.04 2.34 2.22 1nb3L1 GLU 20 HG3 -0.06 0.03 0.01 -0.04 2.34 2.28 1nb3L1 ILE 21 H -0.17 0.43 0.15 -0.55 8.25 8.10 1nb3L1 ILE 21 HA -0.34 0.15 0.50 -0.75 4.18 3.74 1nb3L1 ILE 21 HB -0.17 -0.02 0.14 -0.04 1.89 1.81 1nb3L1 ILE 21 HG12 -0.33 -0.11 0.13 -0.04 1.49 1.14 1nb3L1 ILE 21 HG13 -0.47 0.04 0.06 -0.04 1.21 0.79 1nb3L1 ILE 21 HG23 -0.22 0.03 -0.06 -0.04 0.93 0.64 1nb3L1 ILE 21 HD13 -1.02 0.04 -0.08 -0.04 0.88 -0.22 1nb3L1 GLN 22 H -0.10 0.36 0.00 -0.55 8.47 8.19 1nb3L1 GLN 22 HA -0.07 0.07 0.45 -0.75 4.36 4.05 1nb3L1 GLN 22 HB2 -0.05 0.03 0.08 -0.04 2.15 2.17 1nb3L1 GLN 22 HB3 -0.06 0.04 0.06 -0.04 2.02 2.02 1nb3L1 GLN 22 HG2 -0.03 0.02 0.01 -0.04 2.40 2.36 1nb3L1 GLN 22 HG3 -0.05 0.02 -0.10 -0.04 2.39 2.22 1nb3L1 GLN 22 HE21 -0.04 0.60 0.20 -0.04 6.97 7.69 1nb3L1 GLN 22 HE22 -0.05 -0.11 0.08 -0.04 7.69 7.58 1nb3L1 GLU 23 H -0.10 0.16 -0.64 -0.55 8.60 7.48 1nb3L1 GLU 23 HA -0.07 0.01 0.27 -0.75 4.29 3.76 1nb3L1 GLU 23 HB2 -0.08 0.39 0.36 -0.04 2.09 2.72 1nb3L1 GLU 23 HB3 -0.10 0.13 0.09 -0.04 1.99 2.07 1nb3L1 GLU 23 HG2 -0.06 -0.05 0.06 -0.04 2.34 2.25 1nb3L1 GLU 23 HG3 -0.05 0.00 0.08 -0.04 2.34 2.33 1nb3L1 ILE 24 H -0.17 0.35 -0.30 -0.55 8.25 7.58 1nb3L1 ILE 24 HA -0.13 0.02 0.39 -0.75 4.18 3.70 1nb3L1 ILE 24 HB -0.28 0.10 0.09 -0.04 1.89 1.76 1nb3L1 ILE 24 HG12 -0.25 -0.04 0.00 -0.04 1.49 1.17 1nb3L1 ILE 24 HG13 -0.26 0.35 0.17 -0.04 1.21 1.43 1nb3L1 ILE 24 HG23 -0.25 -0.01 -0.14 -0.04 0.93 0.49 1nb3L1 ILE 24 HD13 -0.82 -0.03 -0.04 -0.04 0.88 -0.05 1nb3L1 VAL 25 H -0.12 0.53 -0.20 -0.55 8.24 7.90 1nb3L1 VAL 25 HA -0.08 -0.01 0.40 -0.75 4.13 3.70 1nb3L1 VAL 25 HB -0.07 0.14 0.25 -0.04 2.12 2.40 1nb3L1 VAL 25 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.74 1nb3L1 VAL 25 HG23 -0.07 0.03 -0.02 -0.04 0.95 0.85 1nb3L1 ASP 26 H -0.07 0.70 -0.12 -0.55 8.40 8.36 1nb3L1 ASP 26 HA -0.04 -0.03 0.24 -0.75 4.63 4.04 1nb3L1 ASP 26 HB2 -0.05 0.14 0.14 -0.04 2.71 2.90 1nb3L1 ASP 26 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.60 1nb3L1 LYS 27 H -0.06 0.43 -0.16 -0.55 8.42 8.07 1nb3L1 LYS 27 HA -0.04 0.04 0.48 -0.75 4.32 4.05 1nb3L1 LYS 27 HB2 -0.06 0.07 0.11 -0.04 1.87 1.95 1nb3L1 LYS 27 HB3 -0.04 -0.06 0.06 -0.04 1.79 1.70 1nb3L1 LYS 27 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.35 1nb3L1 LYS 27 HG3 -0.06 0.28 0.15 -0.04 1.46 1.79 1nb3L1 LYS 27 HD2 -0.07 -0.01 -0.17 -0.04 1.69 1.39 1nb3L1 LYS 27 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 1nb3L1 LYS 27 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1nb3L1 LYS 27 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1nb3L1 VAL 28 H -0.06 0.52 -0.14 -0.55 8.24 8.02 1nb3L1 VAL 28 HA -0.03 0.09 0.64 -0.75 4.13 4.07 1nb3L1 VAL 28 HB -0.05 0.12 0.06 -0.04 2.12 2.20 1nb3L1 VAL 28 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.77 1nb3L1 VAL 28 HG23 -0.01 0.05 -0.06 -0.04 0.95 0.88 1nb3L1 LYS 29 H -0.05 0.33 -0.37 -0.55 8.42 7.79 1nb3L1 LYS 29 HA -0.09 -0.06 0.45 -0.75 4.32 3.87 1nb3L1 LYS 29 HB2 -0.05 0.12 0.07 -0.04 1.87 1.97 1nb3L1 LYS 29 HB3 -0.03 0.16 0.15 -0.04 1.79 2.03 1nb3L1 LYS 29 HG2 -0.01 -0.12 -0.05 -0.04 1.46 1.23 1nb3L1 LYS 29 HG3 -0.07 -0.05 0.02 -0.04 1.46 1.32 1nb3L1 LYS 29 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 1nb3L1 LYS 29 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 1nb3L1 LYS 29 HE2 0.07 -0.11 -0.09 -0.04 2.99 2.81 1nb3L1 LYS 29 HE3 0.02 0.09 -0.10 -0.04 2.99 2.97 1nb3L1 PRO 30 HA 0.00 -0.01 0.29 -0.51 4.44 4.21 1nb3L1 PRO 30 HB2 -0.01 0.10 -0.02 -0.04 2.28 2.31 1nb3L1 PRO 30 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 1nb3L1 PRO 30 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1nb3L1 PRO 30 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.03 1nb3L1 PRO 30 HD2 -0.03 0.34 -0.23 -0.04 3.68 3.73 1nb3L1 PRO 30 HD3 -0.02 0.18 0.15 -0.04 3.65 3.91 1nb3L1 GLN 31 H -0.03 0.36 -0.92 -0.55 8.47 7.34 1nb3L1 GLN 31 HA 0.00 0.12 0.85 -0.75 4.36 4.58 1nb3L1 GLN 31 HB2 -0.01 0.13 0.05 -0.04 2.15 2.28 1nb3L1 GLN 31 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 1nb3L1 GLN 31 HG2 -0.00 -0.02 -0.13 -0.04 2.40 2.21 1nb3L1 GLN 31 HG3 -0.01 0.10 0.02 -0.04 2.39 2.46 1nb3L1 GLN 31 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 1nb3L1 GLN 31 HE22 -0.00 0.04 0.03 -0.04 7.69 7.72 1nb3L1 LEU 32 H -0.07 0.50 0.23 -0.55 8.37 8.49 1nb3L1 LEU 32 HA -0.22 0.04 0.53 -0.75 4.35 3.94 1nb3L1 LEU 32 HB2 -0.20 0.11 0.28 -0.04 1.64 1.80 1nb3L1 LEU 32 HB3 -0.28 -0.04 0.15 -0.04 1.64 1.43 1nb3L1 LEU 32 HG -0.31 -0.01 0.02 -0.04 1.64 1.29 1nb3L1 LEU 32 HD13 -0.75 -0.01 -0.05 -0.04 0.93 0.09 1nb3L1 LEU 32 HD23 -0.58 -0.01 -0.10 -0.04 0.89 0.16 1nb3L1 GLU 33 H 0.01 0.34 0.06 -0.55 8.60 8.45 1nb3L1 GLU 33 HA 0.20 0.24 0.38 -0.75 4.29 4.35 1nb3L1 GLU 33 HB2 0.05 -0.00 -0.00 -0.04 2.09 2.09 1nb3L1 GLU 33 HB3 0.06 -0.04 -0.10 -0.04 1.99 1.88 1nb3L1 GLU 33 HG2 0.48 0.14 0.23 -0.04 2.34 3.15 1nb3L1 GLU 33 HG3 0.13 0.06 0.07 -0.04 2.34 2.55 1nb3L1 GLU 34 H 0.01 0.12 -0.65 -0.55 8.60 7.54 1nb3L1 GLU 34 HA 0.02 0.00 0.32 -0.75 4.29 3.88 1nb3L1 GLU 34 HB2 0.01 0.13 0.15 -0.04 2.09 2.34 1nb3L1 GLU 34 HB3 0.02 0.05 0.19 -0.04 1.99 2.21 1nb3L1 GLU 34 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 1nb3L1 GLU 34 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1nb3L1 LYS 35 H 0.01 0.57 0.02 -0.55 8.42 8.48 1nb3L1 LYS 35 HA 0.06 -0.03 0.34 -0.75 4.32 3.94 1nb3L1 LYS 35 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 1nb3L1 LYS 35 HB3 0.22 -0.07 0.10 -0.04 1.79 2.00 1nb3L1 LYS 35 HG2 0.08 -0.09 0.14 -0.04 1.46 1.54 1nb3L1 LYS 35 HG3 0.06 0.41 0.21 -0.04 1.46 2.09 1nb3L1 LYS 35 HD2 0.28 -0.06 -0.00 -0.04 1.69 1.86 1nb3L1 LYS 35 HD3 0.23 -0.04 0.03 -0.04 1.68 1.86 1nb3L1 LYS 35 HE2 0.10 0.05 0.04 -0.04 2.99 3.14 1nb3L1 LYS 35 HE3 0.08 -0.04 0.05 -0.04 2.99 3.03 1nb3L1 THR 36 H -0.00 0.39 -0.56 -0.55 8.28 7.56 1nb3L1 THR 36 HA 0.06 0.21 0.96 -0.75 4.39 4.86 1nb3L1 THR 36 HB 0.04 -0.05 0.03 -0.04 4.32 4.29 1nb3L1 THR 36 HG23 -0.15 -0.00 -0.14 -0.04 1.22 0.89 1nb3L1 ASN 37 H 0.02 0.53 0.08 -0.55 8.53 8.61 1nb3L1 ASN 37 HA 0.00 -0.03 0.33 -0.75 4.76 4.31 1nb3L1 ASN 37 HB2 0.01 0.01 -0.01 -0.04 2.88 2.85 1nb3L1 ASN 37 HB3 0.00 0.14 0.08 -0.04 2.79 2.97 1nb3L1 ASN 37 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.97 1nb3L1 ASN 37 HD22 -0.00 0.02 0.06 -0.04 7.74 7.78 1nb3L1 GLU 38 H 0.00 0.37 -0.09 -0.55 8.60 8.33 1nb3L1 GLU 38 HA -0.12 0.08 0.67 -0.75 4.29 4.16 1nb3L1 GLU 38 HB2 -0.10 0.19 -0.29 -0.04 2.09 1.85 1nb3L1 GLU 38 HB3 -0.16 -0.08 -0.11 -0.04 1.99 1.60 1nb3L1 GLU 38 HG2 -0.79 -0.02 -0.44 -0.04 2.34 1.05 1nb3L1 GLU 38 HG3 -0.26 0.02 -0.04 -0.04 2.34 2.01 1nb3L1 THR 39 H -0.14 0.18 0.04 -0.55 8.28 7.82 1nb3L1 THR 39 HA -0.01 0.03 0.64 -0.75 4.39 4.29 1nb3L1 THR 39 HB -0.07 -0.02 0.14 -0.04 4.32 4.33 1nb3L1 THR 39 HG23 -0.02 0.00 -0.12 -0.04 1.22 1.04 1nb3L1 TYR 40 H 0.18 0.11 0.17 -0.55 8.29 8.20 1nb3L1 TYR 40 HA -0.03 0.07 0.60 -0.75 4.56 4.45 1nb3L1 TYR 40 HB2 -0.04 0.00 0.06 -0.04 3.06 3.04 1nb3L1 TYR 40 HB3 -0.04 0.00 0.01 -0.04 2.98 2.92 1nb3L1 TYR 40 HD2 -0.05 -0.03 -0.02 -0.04 7.15 7.01 1nb3L1 TYR 40 HE2 -0.07 0.01 -0.17 -0.04 6.85 6.57 1nb3L1 GLY 43 H 0.09 0.02 0.05 -0.55 8.43 8.04 1nb3L1 GLY 43 HA2 0.02 0.18 0.64 -0.51 4.01 4.34 1nb3L1 GLY 43 HA3 0.02 -0.03 0.38 -0.51 4.01 3.87 1nb3L1 LYS 44 H 0.01 0.08 0.12 -0.55 8.42 8.07 1nb3L1 LYS 44 HA -0.00 0.08 0.52 -0.75 4.32 4.16 1nb3L1 LYS 44 HB2 -0.01 0.03 0.01 -0.04 1.87 1.86 1nb3L1 LYS 44 HB3 -0.01 0.03 0.11 -0.04 1.79 1.88 1nb3L1 LYS 44 HG2 -0.00 -0.10 0.19 -0.04 1.46 1.51 1nb3L1 LYS 44 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.43 1nb3L1 LYS 44 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 1nb3L1 LYS 44 HD3 -0.00 -0.03 0.10 -0.04 1.68 1.71 1nb3L1 LYS 44 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1nb3L1 LYS 44 HE3 -0.00 -0.02 0.05 -0.04 2.99 2.98 1nb3L1 LEU 45 H -0.02 0.17 0.10 -0.55 8.37 8.07 1nb3L1 LEU 45 HA -0.03 0.22 0.75 -0.75 4.35 4.54 1nb3L1 LEU 45 HB2 -0.05 -0.02 0.11 -0.04 1.64 1.64 1nb3L1 LEU 45 HB3 -0.06 -0.01 -0.10 -0.04 1.64 1.43 1nb3L1 LEU 45 HG -0.11 -0.01 -0.13 -0.04 1.64 1.35 1nb3L1 LEU 45 HD13 0.02 0.03 -0.20 -0.04 0.93 0.74 1nb3L1 LEU 45 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.62 1nb3L1 GLU 46 H -0.06 0.61 0.13 -0.55 8.60 8.74 1nb3L1 GLU 46 HA -0.03 0.08 0.69 -0.75 4.29 4.27 1nb3L1 GLU 46 HB2 -0.03 0.00 0.02 -0.04 2.09 2.04 1nb3L1 GLU 46 HB3 -0.06 -0.02 0.11 -0.04 1.99 1.97 1nb3L1 GLU 46 HG2 -0.02 0.08 -0.29 -0.04 2.34 2.07 1nb3L1 GLU 46 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.26 1nb3L1 ALA 47 H -0.03 0.13 0.17 -0.55 8.40 8.12 1nb3L1 ALA 47 HA -0.01 0.22 0.81 -0.75 4.34 4.60 1nb3L1 ALA 47 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 1nb3L1 VAL 48 H 0.03 0.54 0.34 -0.55 8.24 8.60 1nb3L1 VAL 48 HA 0.04 0.15 0.93 -0.75 4.13 4.50 1nb3L1 VAL 48 HB 0.09 -0.01 0.01 -0.04 2.12 2.17 1nb3L1 VAL 48 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 1nb3L1 VAL 48 HG23 0.14 0.06 -0.04 -0.04 0.95 1.07 1nb3L1 GLN 49 H 0.11 0.34 0.32 -0.55 8.47 8.69 1nb3L1 GLN 49 HA 0.13 0.19 0.99 -0.75 4.36 4.92 1nb3L1 GLN 49 HB2 0.10 0.02 -0.10 -0.04 2.15 2.13 1nb3L1 GLN 49 HB3 0.12 -0.03 0.06 -0.04 2.02 2.12 1nb3L1 GLN 49 HG2 0.05 0.03 -0.12 -0.04 2.40 2.32 1nb3L1 GLN 49 HG3 0.05 -0.04 0.10 -0.04 2.39 2.45 1nb3L1 GLN 49 HE21 0.04 0.01 -0.06 -0.04 6.97 6.92 1nb3L1 GLN 49 HE22 0.05 -0.00 -0.07 -0.04 7.69 7.62 1nb3L1 TYR 50 H 0.13 0.52 0.39 -0.55 8.29 8.77 1nb3L1 TYR 50 HA 0.07 0.21 0.83 -0.75 4.56 4.92 1nb3L1 TYR 50 HB2 0.09 0.00 0.15 -0.04 3.06 3.27 1nb3L1 TYR 50 HB3 0.05 -0.12 -0.36 -0.04 2.98 2.51 1nb3L1 TYR 50 HD2 0.14 0.14 -0.22 -0.04 7.15 7.17 1nb3L1 TYR 50 HE2 0.12 0.03 -0.18 -0.04 6.85 6.78 1nb3L1 LYS 51 H 0.31 0.42 0.33 -0.55 8.42 8.93 1nb3L1 LYS 51 HA -0.30 0.22 0.35 -0.75 4.32 3.84 1nb3L1 LYS 51 HB2 -0.01 -0.04 -0.06 -0.04 1.87 1.72 1nb3L1 LYS 51 HB3 -0.11 -0.02 -0.03 -0.04 1.79 1.58 1nb3L1 LYS 51 HG2 -0.10 0.05 -0.08 -0.04 1.46 1.28 1nb3L1 LYS 51 HG3 -0.02 -0.09 -0.52 -0.04 1.46 0.79 1nb3L1 LYS 51 HD2 -0.05 -0.10 -0.06 -0.04 1.69 1.44 1nb3L1 LYS 51 HD3 -0.11 -0.03 -0.13 -0.04 1.68 1.37 1nb3L1 LYS 51 HE2 -0.08 0.08 -0.13 -0.04 2.99 2.81 1nb3L1 LYS 51 HE3 -0.05 -0.16 0.02 -0.04 2.99 2.77 1nb3L1 THR 52 H -0.07 0.13 0.23 -0.55 8.28 8.01 1nb3L1 THR 52 HA 0.06 0.32 1.12 -0.75 4.39 5.14 1nb3L1 THR 52 HB -0.09 0.03 0.05 -0.04 4.32 4.26 1nb3L1 THR 52 HG23 0.20 -0.01 -0.20 -0.04 1.22 1.17 1nb3L1 GLN 53 H -0.07 0.43 0.29 -0.55 8.47 8.57 1nb3L1 GLN 53 HA -0.05 0.20 0.63 -0.75 4.36 4.39 1nb3L1 GLN 53 HB2 -0.06 -0.01 -0.24 -0.04 2.15 1.80 1nb3L1 GLN 53 HB3 0.11 -0.14 -0.01 -0.04 2.02 1.93 1nb3L1 GLN 53 HG2 0.00 0.01 -0.35 -0.04 2.40 2.02 1nb3L1 GLN 53 HG3 -0.05 0.16 -0.25 -0.04 2.39 2.22 1nb3L1 GLN 53 HE21 -0.05 -0.08 -0.07 -0.04 6.97 6.73 1nb3L1 GLN 53 HE22 -0.10 -0.04 -0.23 -0.04 7.69 7.27 1nb3L1 VAL 54 H -0.02 0.23 0.13 -0.55 8.24 8.03 1nb3L1 VAL 54 HA -0.01 0.18 0.96 -0.75 4.13 4.50 1nb3L1 VAL 54 HB -0.01 -0.04 0.19 -0.04 2.12 2.21 1nb3L1 VAL 54 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.93 1nb3L1 VAL 54 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 1nb3L1 VAL 55 H 0.04 0.44 0.02 -0.55 8.24 8.18 1nb3L1 VAL 55 HA 0.01 0.18 0.64 -0.75 4.13 4.21 1nb3L1 VAL 55 HB -0.01 -0.16 -0.01 -0.04 2.12 1.90 1nb3L1 VAL 55 HG13 0.00 0.01 -0.26 -0.04 0.97 0.69 1nb3L1 VAL 55 HG23 0.13 -0.01 -0.58 -0.04 0.95 0.45 1nb3L1 ALA 56 H 0.01 0.18 -0.06 -0.55 8.40 7.98 1nb3L1 ALA 56 HA 0.04 0.12 0.65 -0.75 4.34 4.40 1nb3L1 ALA 56 HB3 0.02 0.01 0.16 -0.04 1.41 1.56 1nb3L1 GLY 57 H 0.08 0.72 -0.24 -0.55 8.43 8.44 1nb3L1 GLY 57 HA2 0.07 0.01 0.17 -0.51 4.01 3.75 1nb3L1 GLY 57 HA3 0.34 0.12 0.67 -0.51 4.01 4.62 1nb3L1 THR 58 H 0.15 0.37 0.10 -0.55 8.28 8.35 1nb3L1 THR 58 HA -0.00 0.17 0.94 -0.75 4.39 4.74 1nb3L1 THR 58 HB -0.19 -0.04 0.08 -0.04 4.32 4.13 1nb3L1 THR 58 HG23 -0.25 -0.00 -0.01 -0.04 1.22 0.91 1nb3L1 ASN 59 H 0.04 0.39 0.17 -0.55 8.53 8.59 1nb3L1 ASN 59 HA 0.13 0.16 0.74 -0.75 4.76 5.03 1nb3L1 ASN 59 HB2 0.19 -0.01 -0.00 -0.04 2.88 3.02 1nb3L1 ASN 59 HB3 0.22 0.03 -0.22 -0.04 2.79 2.78 1nb3L1 ASN 59 HD21 -0.03 0.00 -0.14 -0.04 7.03 6.82 1nb3L1 ASN 59 HD22 0.12 0.04 -0.16 -0.04 7.74 7.70 1nb3L1 TYR 60 H 0.14 0.62 0.27 -0.55 8.29 8.77 1nb3L1 TYR 60 HA 0.25 0.27 1.15 -0.75 4.56 5.48 1nb3L1 TYR 60 HB2 -0.00 -0.07 0.15 -0.04 3.06 3.10 1nb3L1 TYR 60 HB3 0.10 -0.01 -0.10 -0.04 2.98 2.93 1nb3L1 TYR 60 HD2 0.08 0.17 0.01 -0.04 7.15 7.37 1nb3L1 TYR 60 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.69 1nb3L1 TYR 61 H 0.51 0.43 0.06 -0.55 8.29 8.74 1nb3L1 TYR 61 HA 0.04 0.29 0.87 -0.75 4.56 5.01 1nb3L1 TYR 61 HB2 0.00 -0.04 -0.03 -0.04 3.06 2.95 1nb3L1 TYR 61 HB3 -0.00 0.04 -0.12 -0.04 2.98 2.85 1nb3L1 TYR 61 HD2 -0.16 0.03 -0.29 -0.04 7.15 6.69 1nb3L1 TYR 61 HE2 -0.22 -0.00 -0.24 -0.04 6.85 6.34 1nb3L1 ILE 62 H 0.12 0.65 0.26 -0.55 8.25 8.74 1nb3L1 ILE 62 HA 0.16 0.20 1.05 -0.75 4.18 4.84 1nb3L1 ILE 62 HB 0.05 -0.03 0.11 -0.04 1.89 1.98 1nb3L1 ILE 62 HG12 0.10 -0.01 -0.00 -0.04 1.49 1.54 1nb3L1 ILE 62 HG13 0.18 -0.10 -0.45 -0.04 1.21 0.80 1nb3L1 ILE 62 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 1nb3L1 ILE 62 HD13 -0.16 0.01 -0.07 -0.04 0.88 0.61 1nb3L1 LYS 63 H 0.12 0.60 0.30 -0.55 8.42 8.90 1nb3L1 LYS 63 HA 0.38 0.32 0.92 -0.75 4.32 5.19 1nb3L1 LYS 63 HB2 0.14 0.02 0.01 -0.04 1.87 2.01 1nb3L1 LYS 63 HB3 0.17 -0.23 0.21 -0.04 1.79 1.90 1nb3L1 LYS 63 HG2 0.34 -0.01 -0.17 -0.04 1.46 1.58 1nb3L1 LYS 63 HG3 0.56 0.09 -0.07 -0.04 1.46 1.99 1nb3L1 LYS 63 HD2 0.24 -0.20 -0.05 -0.04 1.69 1.63 1nb3L1 LYS 63 HD3 0.51 0.01 -0.06 -0.04 1.68 2.10 1nb3L1 LYS 63 HE2 0.18 -0.15 -0.10 -0.04 2.99 2.88 1nb3L1 LYS 63 HE3 0.17 0.18 0.01 -0.04 2.99 3.31 1nb3L1 VAL 64 H 0.14 0.73 0.40 -0.55 8.24 8.96 1nb3L1 VAL 64 HA -0.03 0.18 1.25 -0.75 4.13 4.77 1nb3L1 VAL 64 HB -0.05 0.03 -0.19 -0.04 2.12 1.86 1nb3L1 VAL 64 HG13 0.00 -0.02 -0.35 -0.04 0.97 0.56 1nb3L1 VAL 64 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.83 1nb3L1 ARG 65 H -0.16 0.50 0.32 -0.55 8.46 8.56 1nb3L1 ARG 65 HA -0.62 0.39 0.90 -0.75 4.34 4.24 1nb3L1 ARG 65 HB2 -0.27 -0.02 0.10 -0.04 1.90 1.67 1nb3L1 ARG 65 HB3 -0.19 -0.07 -0.08 -0.04 1.80 1.43 1nb3L1 ARG 65 HG2 -1.67 0.10 -0.08 -0.04 1.67 -0.03 1nb3L1 ARG 65 HG3 -0.24 -0.03 -0.06 -0.04 1.67 1.30 1nb3L1 ARG 65 HD2 -0.15 0.01 -0.20 -0.04 3.22 2.84 1nb3L1 ARG 65 HD3 -0.14 -0.05 -0.06 -0.04 3.22 2.93 1nb3L1 ALA 66 H -0.16 0.64 0.32 -0.55 8.40 8.66 1nb3L1 ALA 66 HA -0.03 0.16 0.71 -0.75 4.34 4.42 1nb3L1 ALA 66 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.26 1nb3L1 GLY 67 H 0.01 0.16 0.13 -0.55 8.43 8.19 1nb3L1 GLY 67 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1nb3L1 GLY 67 HA3 0.02 0.03 0.43 -0.51 4.01 3.98 1nb3L1 ASP 68 H 0.03 0.28 0.20 -0.55 8.40 8.36 1nb3L1 ASP 68 HA 0.03 0.12 0.77 -0.75 4.63 4.79 1nb3L1 ASP 68 HB2 0.02 -0.01 -0.01 -0.04 2.71 2.67 1nb3L1 ASP 68 HB3 0.03 0.01 0.21 -0.04 2.70 2.91 1nb3L1 ASN 92 H 0.05 0.15 -0.05 -0.55 8.53 8.13 1nb3L1 ASN 92 HA 0.16 0.01 0.27 -0.75 4.76 4.45 1nb3L1 ASN 92 HB2 0.10 -0.01 -0.22 -0.04 2.88 2.70 1nb3L1 ASN 92 HB3 0.18 -0.00 0.17 -0.04 2.79 3.10 1nb3L1 ASN 92 HD21 0.08 0.01 -0.00 -0.04 7.03 7.07 1nb3L1 ASN 92 HD22 0.06 0.00 -0.02 -0.04 7.74 7.74 1nb3L1 LYS 93 H 0.05 0.42 -0.35 -0.55 8.42 7.99 1nb3L1 LYS 93 HA 0.14 0.09 0.74 -0.75 4.32 4.54 1nb3L1 LYS 93 HB2 0.06 -0.02 0.10 -0.04 1.87 1.97 1nb3L1 LYS 93 HB3 0.04 0.07 0.02 -0.04 1.79 1.88 1nb3L1 LYS 93 HG2 0.08 0.02 -0.12 -0.04 1.46 1.40 1nb3L1 LYS 93 HG3 0.07 0.01 0.03 -0.04 1.46 1.53 1nb3L1 LYS 93 HD2 0.09 -0.08 -0.20 -0.04 1.69 1.46 1nb3L1 LYS 93 HD3 0.14 -0.01 -0.15 -0.04 1.68 1.61 1nb3L1 LYS 93 HE2 0.09 0.01 -0.04 -0.04 2.99 3.01 1nb3L1 LYS 93 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 1nb3L1 TYR 94 H 0.22 0.25 0.24 -0.55 8.29 8.45 1nb3L1 TYR 94 HA 0.02 0.36 1.21 -0.75 4.56 5.39 1nb3L1 TYR 94 HB2 -0.02 0.43 -0.00 -0.04 3.06 3.43 1nb3L1 TYR 94 HB3 -0.01 -0.03 -0.19 -0.04 2.98 2.71 1nb3L1 TYR 94 HD2 0.04 0.10 -0.47 -0.04 7.15 6.79 1nb3L1 TYR 94 HE2 0.04 -0.05 -0.12 -0.04 6.85 6.68 1nb3L1 MET 95 H 0.03 0.61 0.37 -0.55 8.47 8.93 1nb3L1 MET 95 HA 0.00 0.23 1.24 -0.75 4.52 5.24 1nb3L1 MET 95 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.11 1nb3L1 MET 95 HB3 0.06 0.04 0.07 -0.04 2.03 2.16 1nb3L1 MET 95 HG2 0.06 -0.08 0.04 -0.04 2.63 2.60 1nb3L1 MET 95 HG3 0.04 -0.08 -0.29 -0.04 2.56 2.19 1nb3L1 MET 95 HE3 -0.25 0.01 -0.12 -0.04 2.10 1.70 1nb3L1 HIS 96 H 0.15 0.78 0.36 -0.55 8.41 9.16 1nb3L1 HIS 96 HA 0.16 0.39 1.09 -0.75 4.63 5.51 1nb3L1 HIS 96 HB2 0.15 -0.06 0.15 -0.04 3.26 3.47 1nb3L1 HIS 96 HB3 0.36 0.01 -0.05 -0.04 3.20 3.47 1nb3L1 HIS 96 HD2 0.15 0.14 -0.14 -0.04 6.97 7.08 1nb3L1 HIS 96 HE1 0.08 0.13 -0.36 -0.04 7.75 7.56 1nb3L1 LEU 97 H 0.18 0.53 0.26 -0.55 8.37 8.79 1nb3L1 LEU 97 HA 0.19 0.12 0.97 -0.75 4.35 4.88 1nb3L1 LEU 97 HB2 0.05 -0.01 0.14 -0.04 1.64 1.77 1nb3L1 LEU 97 HB3 0.03 0.03 -0.02 -0.04 1.64 1.65 1nb3L1 LEU 97 HG -0.00 0.02 -0.01 -0.04 1.64 1.61 1nb3L1 LEU 97 HD13 0.03 0.01 -0.25 -0.04 0.93 0.68 1nb3L1 LEU 97 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 1nb3L1 LYS 98 H 0.07 0.80 0.37 -0.55 8.42 9.11 1nb3L1 LYS 98 HA -0.35 0.32 1.06 -0.75 4.32 4.60 1nb3L1 LYS 98 HB2 -0.57 -0.02 -0.06 -0.04 1.87 1.18 1nb3L1 LYS 98 HB3 -0.21 -0.07 0.10 -0.04 1.79 1.57 1nb3L1 LYS 98 HG2 -0.49 -0.07 -0.29 -0.04 1.46 0.57 1nb3L1 LYS 98 HG3 -1.54 0.01 -0.16 -0.04 1.46 -0.27 1nb3L1 LYS 98 HD2 -0.77 0.00 -0.11 -0.04 1.69 0.77 1nb3L1 LYS 98 HD3 -0.34 0.00 -0.19 -0.04 1.68 1.11 1nb3L1 LYS 98 HE2 -0.22 -0.10 -0.16 -0.04 2.99 2.47 1nb3L1 LYS 98 HE3 -0.20 0.03 -0.15 -0.04 2.99 2.62 1nb3L1 VAL 99 H -0.06 0.76 0.29 -0.55 8.24 8.68 1nb3L1 VAL 99 HA 0.02 0.26 1.33 -0.75 4.13 4.99 1nb3L1 VAL 99 HB 0.07 -0.05 0.02 -0.04 2.12 2.12 1nb3L1 VAL 99 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.67 1nb3L1 VAL 99 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.73 1nb3L1 PHE 100 H 0.15 0.50 0.34 -0.55 8.34 8.78 1nb3L1 PHE 100 HA 0.01 0.14 0.80 -0.75 4.62 4.81 1nb3L1 PHE 100 HB2 -0.04 -0.02 -0.00 -0.04 3.15 3.05 1nb3L1 PHE 100 HB3 -0.01 -0.00 0.17 -0.04 3.06 3.17 1nb3L1 PHE 100 HD2 -0.01 -0.03 -0.18 -0.04 7.28 7.03 1nb3L1 PHE 100 HE2 -0.00 -0.06 -0.15 -0.04 7.38 7.13 1nb3L1 PHE 100 HZ -0.00 0.05 -0.04 -0.04 7.32 7.29 1nb3L1 LYS 101 H -0.21 0.89 0.38 -0.55 8.42 8.92 1nb3L1 LYS 101 HA -0.45 0.16 1.01 -0.75 4.32 4.28 1nb3L1 LYS 101 HB2 0.12 -0.03 -0.02 -0.04 1.87 1.90 1nb3L1 LYS 101 HB3 -0.05 -0.03 0.17 -0.04 1.79 1.83 1nb3L1 LYS 101 HG2 -0.13 0.17 -0.10 -0.04 1.46 1.36 1nb3L1 LYS 101 HG3 -0.06 -0.06 -0.05 -0.04 1.46 1.25 1nb3L1 LYS 101 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1nb3L1 LYS 101 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1nb3L1 LYS 101 HE2 0.26 -0.01 -0.06 -0.04 2.99 3.14 1nb3L1 LYS 101 HE3 0.28 -0.02 -0.05 -0.04 2.99 3.15 1nb3L1 SER 102 H -0.52 0.20 0.12 -0.55 8.46 7.71 1nb3L1 SER 102 HA -0.16 -0.00 0.38 -0.75 4.49 3.96 1nb3L1 SER 102 HB2 -0.12 0.03 0.02 -0.04 3.95 3.83 1nb3L1 SER 102 HB3 -0.02 0.24 -0.09 -0.04 3.93 4.02 1nb3L1 LEU 102 H 0.06 0.06 0.10 -0.55 8.37 8.04 1nb3L1 LEU 102 HA 0.00 0.09 0.41 -0.75 4.35 4.09 1nb3L1 LEU 102 HB2 0.04 -0.02 0.05 -0.04 1.64 1.67 1nb3L1 LEU 102 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 1nb3L1 LEU 102 HG 0.08 0.02 -0.31 -0.04 1.64 1.38 1nb3L1 LEU 102 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 1nb3L1 LEU 102 HD23 0.03 0.02 0.06 -0.04 0.89 0.95 1nb3L1 PRO 103 HA -0.01 0.07 0.39 -0.51 4.44 4.38 1nb3L1 PRO 103 HB2 0.00 -0.07 0.07 -0.04 2.28 2.24 1nb3L1 PRO 103 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1nb3L1 PRO 103 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 1nb3L1 PRO 103 HG3 -0.00 0.06 0.11 -0.04 2.03 2.15 1nb3L1 PRO 103 HD2 0.00 0.02 0.21 -0.04 3.68 3.88 1nb3L1 PRO 103 HD3 -0.00 0.16 0.21 -0.04 3.65 3.98 1nb3L1 GLY 104 H 0.01 -0.11 -0.42 -0.55 8.43 7.36 1nb3L1 GLY 104 HA2 0.00 0.01 0.39 -0.51 4.01 3.90 1nb3L1 GLY 104 HA3 0.01 -0.09 0.27 -0.51 4.01 3.69 1nb3L1 GLN 105 H 0.01 -0.03 0.11 -0.55 8.47 8.01 1nb3L1 GLN 105 HA 0.01 -0.05 0.35 -0.75 4.36 3.91 1nb3L1 GLN 105 HB2 0.02 0.17 -0.15 -0.04 2.15 2.14 1nb3L1 GLN 105 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1nb3L1 GLN 105 HG2 0.02 0.00 -0.03 -0.04 2.40 2.35 1nb3L1 GLN 105 HG3 0.01 -0.16 -0.16 -0.04 2.39 2.05 1nb3L1 GLN 105 HE21 0.04 -0.06 -0.09 -0.04 6.97 6.82 1nb3L1 GLN 105 HE22 0.02 -0.01 -0.40 -0.04 7.69 7.26 1nb3L1 ASN 105 H 0.01 0.08 0.07 -0.55 8.53 8.14 1nb3L1 ASN 105 HA -0.00 0.32 1.02 -0.75 4.76 5.34 1nb3L1 ASN 105 HB2 -0.00 -0.02 -0.02 -0.04 2.88 2.80 1nb3L1 ASN 105 HB3 0.00 -0.05 0.21 -0.04 2.79 2.90 1nb3L1 ASN 105 HD21 -0.00 -0.02 -0.12 -0.04 7.03 6.84 1nb3L1 ASN 105 HD22 -0.00 -0.04 -0.13 -0.04 7.74 7.53 1nb3L1 GLU 106 H -0.01 0.40 0.06 -0.55 8.60 8.51 1nb3L1 GLU 106 HA 0.01 0.11 0.77 -0.75 4.29 4.42 1nb3L1 GLU 106 HB2 0.02 -0.05 -0.11 -0.04 2.09 1.92 1nb3L1 GLU 106 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 1nb3L1 GLU 106 HG2 0.03 -0.13 0.15 -0.04 2.34 2.34 1nb3L1 GLU 106 HG3 0.05 -0.01 0.03 -0.04 2.34 2.37 1nb3L1 ASP 107 H -0.00 0.07 0.09 -0.55 8.40 8.01 1nb3L1 ASP 107 HA -0.03 0.23 0.82 -0.75 4.63 4.89 1nb3L1 ASP 107 HB2 -0.01 0.01 0.02 -0.04 2.71 2.69 1nb3L1 ASP 107 HB3 -0.02 -0.13 0.17 -0.04 2.70 2.68 1nb3L1 LEU 108 H -0.04 0.15 0.09 -0.55 8.37 8.04 1nb3L1 LEU 108 HA -0.09 0.22 0.74 -0.75 4.35 4.46 1nb3L1 LEU 108 HB2 -0.05 -0.03 0.13 -0.04 1.64 1.66 1nb3L1 LEU 108 HB3 -0.05 0.02 -0.07 -0.04 1.64 1.50 1nb3L1 LEU 108 HG -0.07 -0.02 -0.10 -0.04 1.64 1.42 1nb3L1 LEU 108 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 1nb3L1 LEU 108 HD23 -0.07 0.03 -0.11 -0.04 0.89 0.69 1nb3L1 VAL 109 H -0.01 0.42 0.24 -0.55 8.24 8.34 1nb3L1 VAL 109 HA 0.03 0.09 0.53 -0.75 4.13 4.03 1nb3L1 VAL 109 HB 0.19 -0.07 0.06 -0.04 2.12 2.26 1nb3L1 VAL 109 HG13 0.08 0.03 -0.11 -0.04 0.97 0.92 1nb3L1 VAL 109 HG23 0.11 0.04 0.02 -0.04 0.95 1.08 1nb3L1 LEU 110 H 0.04 0.19 0.17 -0.55 8.37 8.22 1nb3L1 LEU 110 HA 0.03 0.16 0.76 -0.75 4.35 4.54 1nb3L1 LEU 110 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 1nb3L1 LEU 110 HB3 0.06 -0.01 0.21 -0.04 1.64 1.86 1nb3L1 LEU 110 HG 0.07 0.07 0.03 -0.04 1.64 1.78 1nb3L1 LEU 110 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1nb3L1 LEU 110 HD23 0.24 -0.02 -0.21 -0.04 0.89 0.86 1nb3L1 THR 111 H 0.02 0.54 0.35 -0.55 8.28 8.65 1nb3L1 THR 111 HA 0.04 0.20 0.97 -0.75 4.39 4.84 1nb3L1 THR 111 HB -0.03 -0.02 0.18 -0.04 4.32 4.42 1nb3L1 THR 111 HG23 0.06 -0.00 -0.08 -0.04 1.22 1.16 1nb3L1 GLY 112 H 0.07 0.16 -0.20 -0.55 8.43 7.91 1nb3L1 GLY 112 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1nb3L1 GLY 112 HA3 0.06 0.11 0.56 -0.51 4.01 4.23 1nb3L1 TYR 113 H -0.30 0.25 0.21 -0.55 8.29 7.90 1nb3L1 TYR 113 HA 0.19 0.30 0.89 -0.75 4.56 5.19 1nb3L1 TYR 113 HB2 0.04 -0.03 0.06 -0.04 3.06 3.08 1nb3L1 TYR 113 HB3 0.04 0.01 -0.03 -0.04 2.98 2.96 1nb3L1 TYR 113 HD2 0.03 -0.04 -0.25 -0.04 7.15 6.86 1nb3L1 TYR 113 HE2 0.04 0.02 -0.06 -0.04 6.85 6.81 1nb3L1 GLN 114 H 0.27 0.38 0.22 -0.55 8.47 8.79 1nb3L1 GLN 114 HA -0.04 0.14 0.97 -0.75 4.36 4.67 1nb3L1 GLN 114 HB2 -0.23 0.02 -0.17 -0.04 2.15 1.72 1nb3L1 GLN 114 HB3 0.08 -0.10 0.21 -0.04 2.02 2.17 1nb3L1 GLN 114 HG2 -0.16 -0.01 -0.09 -0.04 2.40 2.11 1nb3L1 GLN 114 HG3 -0.19 0.03 0.07 -0.04 2.39 2.26 1nb3L1 GLN 114 HE21 -1.35 -0.03 -0.06 -0.04 6.97 5.49 1nb3L1 GLN 114 HE22 -0.69 0.06 -0.05 -0.04 7.69 6.97 1nb3L1 VAL 115 H 0.05 0.21 0.18 -0.55 8.24 8.13 1nb3L1 VAL 115 HA 0.05 0.17 1.04 -0.75 4.13 4.64 1nb3L1 VAL 115 HB 0.12 0.04 0.06 -0.04 2.12 2.31 1nb3L1 VAL 115 HG13 0.09 0.02 0.01 -0.04 0.97 1.05 1nb3L1 VAL 115 HG23 0.20 -0.00 -0.20 -0.04 0.95 0.91 1nb3L1 ASP 115 H 0.05 0.12 0.17 -0.55 8.40 8.19 1nb3L1 ASP 115 HA 0.03 0.00 0.40 -0.75 4.63 4.31 1nb3L1 ASP 115 HB2 0.00 0.21 -0.08 -0.04 2.71 2.80 1nb3L1 ASP 115 HB3 0.01 -0.02 0.19 -0.04 2.70 2.83 1nb3L1 LYS 116 H -0.04 0.42 0.06 -0.55 8.42 8.30 1nb3L1 LYS 116 HA -0.08 0.02 0.60 -0.75 4.32 4.10 1nb3L1 LYS 116 HB2 -0.33 0.06 -0.06 -0.04 1.87 1.49 1nb3L1 LYS 116 HB3 -0.23 0.11 -0.12 -0.04 1.79 1.50 1nb3L1 LYS 116 HG2 -0.72 0.02 -0.14 -0.04 1.46 0.58 1nb3L1 LYS 116 HG3 -0.14 -0.06 -0.04 -0.04 1.46 1.18 1nb3L1 LYS 116 HD2 -0.15 0.04 -0.33 -0.04 1.69 1.21 1nb3L1 LYS 116 HD3 -0.25 -0.06 -0.17 -0.04 1.68 1.16 1nb3L1 LYS 116 HE2 -0.08 0.00 -0.08 -0.04 2.99 2.80 1nb3L1 LYS 116 HE3 -0.11 -0.01 -0.08 -0.04 2.99 2.76 1nb3L1 ASN 117 H -0.08 0.02 0.06 -0.55 8.53 7.98 1nb3L1 ASN 117 HA -0.14 0.34 1.06 -0.75 4.76 5.27 1nb3L1 ASN 117 HB2 -0.17 -0.05 0.22 -0.04 2.88 2.84 1nb3L1 ASN 117 HB3 -0.07 0.09 0.05 -0.04 2.79 2.82 1nb3L1 ASN 117 HD21 -0.07 0.04 0.03 -0.04 7.03 6.98 1nb3L1 ASN 117 HD22 -0.13 -0.09 0.12 -0.04 7.74 7.60 1nb3L1 LYS 118 H -0.37 0.08 0.10 -0.55 8.42 7.69 1nb3L1 LYS 118 HA -1.27 0.32 0.68 -0.75 4.32 3.30 1nb3L1 LYS 118 HB2 -0.65 0.04 -0.01 -0.04 1.87 1.21 1nb3L1 LYS 118 HB3 -0.49 -0.00 0.11 -0.04 1.79 1.36 1nb3L1 LYS 118 HG2 -0.12 -0.00 0.04 -0.04 1.46 1.33 1nb3L1 LYS 118 HG3 -0.13 0.00 -0.04 -0.04 1.46 1.25 1nb3L1 LYS 118 HD2 0.01 0.01 -0.16 -0.04 1.69 1.52 1nb3L1 LYS 118 HD3 0.06 0.01 -0.09 -0.04 1.68 1.61 1nb3L1 LYS 118 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 1nb3L1 LYS 118 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1nb3L1 ASP 119 H -0.12 0.06 0.04 -0.55 8.40 7.84 1nb3L1 ASP 119 HA 0.00 0.20 0.39 -0.75 4.63 4.47 1nb3L1 ASP 119 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 1nb3L1 ASP 119 HB3 -0.03 -0.03 0.06 -0.04 2.70 2.66 1nb3L1 ASP 120 H -0.04 -0.02 -0.74 -0.55 8.40 7.06 1nb3L1 ASP 120 HA 0.03 -0.06 0.23 -0.75 4.63 4.08 1nb3L1 ASP 120 HB2 -0.01 -0.09 -0.16 -0.04 2.71 2.41 1nb3L1 ASP 120 HB3 0.13 0.10 -0.14 -0.04 2.70 2.75 1nb3L1 GLU 121 H 0.05 0.02 0.13 -0.55 8.60 8.25 1nb3L1 GLU 121 HA 0.05 0.05 0.36 -0.75 4.29 4.00 1nb3L1 GLU 121 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 1nb3L1 GLU 121 HB3 0.03 -0.03 0.14 -0.04 1.99 2.08 1nb3L1 GLU 121 HG2 0.02 -0.04 -0.07 -0.04 2.34 2.21 1nb3L1 GLU 121 HG3 0.04 -0.02 -0.48 -0.04 2.34 1.84 1nb3L1 LEU 122 H -0.01 0.09 0.09 -0.55 8.37 8.00 1nb3L1 LEU 122 HA -0.16 0.08 0.51 -0.75 4.35 4.03 1nb3L1 LEU 122 HB2 -0.05 -0.04 0.05 -0.04 1.64 1.57 1nb3L1 LEU 122 HB3 -0.03 0.01 -0.20 -0.04 1.64 1.38 1nb3L1 LEU 122 HG -0.22 0.06 -0.12 -0.04 1.64 1.32 1nb3L1 LEU 122 HD13 0.02 0.04 -0.25 -0.04 0.93 0.70 1nb3L1 LEU 122 HD23 -0.46 -0.02 -0.38 -0.04 0.89 -0.02 1nb3L1 THR 123 H 0.19 0.20 0.08 -0.55 8.28 8.19 1nb3L1 THR 123 HA 0.01 0.16 0.80 -0.75 4.39 4.61 1nb3L1 THR 123 HB 0.10 0.04 -0.11 -0.04 4.32 4.31 1nb3L1 THR 123 HG23 0.05 0.02 -0.22 -0.04 1.22 1.02 1nb3L1 GLY 124 H -0.07 0.13 0.06 -0.55 8.43 8.00 1nb3L1 GLY 124 HA2 -0.15 0.05 0.41 -0.51 4.01 3.80 1nb3L1 GLY 124 HA3 -0.25 0.02 0.26 -0.51 4.01 3.54 1nb3L1 PHE 125 H -0.23 0.14 0.03 -0.55 8.34 7.72 1nb3L1 PHE 125 HA 0.07 0.23 0.65 -0.75 4.62 4.82 1nb3L1 PHE 125 HB2 0.05 0.01 0.01 -0.04 3.15 3.18 1nb3L1 PHE 125 HB3 0.07 0.03 -0.13 -0.04 3.06 2.99 1nb3L1 PHE 125 HD2 0.09 0.12 -0.08 -0.04 7.28 7.37 1nb3L1 PHE 125 HE2 0.12 -0.04 -0.18 -0.04 7.38 7.24 1nb3L1 PHE 125 HZ 0.14 0.07 -0.25 -0.04 7.32 7.24