============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 44 1.000 3.063 -1.284 1.661 -99.200 -91.000 HIS 54 0.900 13.479 -25.376 -2.851 -99.200 -91.000 PHE 65 1.000 -0.937 -0.244 9.266 -99.200 -91.000 PHE 96 1.000 10.035 -12.184 9.126 -99.200 -91.000 TRP 99 1.040 6.842 -3.477 6.619 -99.200 -91.000 TRP6 99 1.020 6.280 -1.765 5.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i16A18 MET 1 H -0.00 0.00 -0.02 -0.55 8.47 7.90 1i16A18 MET 1 HA -0.00 -0.01 0.23 -0.75 4.52 3.98 1i16A18 MET 1 HB2 -0.00 -0.00 0.14 -0.04 2.15 2.25 1i16A18 MET 1 HB3 -0.00 -0.04 0.05 -0.04 2.03 2.00 1i16A18 MET 1 HG2 -0.00 0.02 0.01 -0.04 2.63 2.62 1i16A18 MET 1 HG3 -0.00 0.02 0.04 -0.04 2.56 2.58 1i16A18 MET 1 HE3 -0.00 0.00 -0.09 -0.04 2.10 1.97 1i16A18 PRO 2 HA -0.00 0.12 0.45 -0.51 4.44 4.50 1i16A18 PRO 2 HB2 -0.00 0.07 0.01 -0.04 2.28 2.32 1i16A18 PRO 2 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1i16A18 PRO 2 HG2 -0.00 0.06 0.01 -0.04 2.03 2.06 1i16A18 PRO 2 HG3 -0.00 0.06 0.05 -0.04 2.03 2.11 1i16A18 PRO 2 HD2 -0.00 0.08 0.17 -0.04 3.68 3.90 1i16A18 PRO 2 HD3 -0.00 0.21 0.16 -0.04 3.65 3.98 1i16A18 ASP 3 H -0.00 0.04 -0.36 -0.55 8.40 7.53 1i16A18 ASP 3 HA -0.00 0.11 0.41 -0.75 4.63 4.39 1i16A18 ASP 3 HB2 -0.00 0.01 -0.05 -0.04 2.71 2.62 1i16A18 ASP 3 HB3 -0.00 0.04 0.06 -0.04 2.70 2.76 1i16A18 LEU 4 H -0.00 -0.02 -0.40 -0.55 8.37 7.40 1i16A18 LEU 4 HA -0.00 0.19 0.85 -0.75 4.35 4.64 1i16A18 LEU 4 HB2 -0.00 -0.12 -0.05 -0.04 1.64 1.43 1i16A18 LEU 4 HB3 -0.00 0.12 -0.04 -0.04 1.64 1.68 1i16A18 LEU 4 HG -0.00 -0.03 -0.01 -0.04 1.64 1.55 1i16A18 LEU 4 HD13 -0.00 0.01 0.10 -0.04 0.93 1.00 1i16A18 LEU 4 HD23 -0.00 0.04 -0.14 -0.04 0.89 0.75 1i16A18 ASN 5 H -0.00 0.15 0.14 -0.55 8.53 8.28 1i16A18 ASN 5 HA -0.00 0.04 0.31 -0.75 4.76 4.36 1i16A18 ASN 5 HB2 -0.00 -0.12 0.16 -0.04 2.88 2.88 1i16A18 ASN 5 HB3 -0.00 -0.04 -0.02 -0.04 2.79 2.69 1i16A18 ASN 5 HD21 -0.00 0.06 -0.27 -0.04 7.03 6.77 1i16A18 ASN 5 HD22 -0.00 -0.03 -0.17 -0.04 7.74 7.50 1i16A18 SER 6 H -0.00 0.03 0.13 -0.55 8.46 8.08 1i16A18 SER 6 HA -0.00 -0.06 0.42 -0.75 4.49 4.10 1i16A18 SER 6 HB2 -0.00 0.28 -0.37 -0.04 3.95 3.82 1i16A18 SER 6 HB3 -0.00 -0.09 0.24 -0.04 3.93 4.04 1i16A18 SER 7 H -0.00 0.35 0.35 -0.55 8.46 8.62 1i16A18 SER 7 HA -0.00 -0.04 0.34 -0.75 4.49 4.04 1i16A18 SER 7 HB2 -0.00 0.10 0.14 -0.04 3.95 4.15 1i16A18 SER 7 HB3 -0.00 0.07 0.08 -0.04 3.93 4.04 1i16A18 THR 8 H -0.00 0.04 0.09 -0.55 8.28 7.86 1i16A18 THR 8 HA -0.00 0.26 0.80 -0.75 4.39 4.69 1i16A18 THR 8 HB -0.00 0.00 0.01 -0.04 4.32 4.29 1i16A18 THR 8 HG23 -0.00 0.02 0.05 -0.04 1.22 1.25 1i16A18 ASP 9 H -0.00 0.14 0.06 -0.55 8.40 8.05 1i16A18 ASP 9 HA -0.00 0.10 0.40 -0.75 4.63 4.37 1i16A18 ASP 9 HB2 -0.00 0.00 0.12 -0.04 2.71 2.80 1i16A18 ASP 9 HB3 -0.00 -0.01 0.22 -0.04 2.70 2.86 1i16A18 SER 10 H -0.00 0.65 0.26 -0.55 8.46 8.83 1i16A18 SER 10 HA -0.00 0.14 0.91 -0.75 4.49 4.78 1i16A18 SER 10 HB2 -0.00 -0.01 -0.03 -0.04 3.95 3.87 1i16A18 SER 10 HB3 -0.00 0.00 -0.04 -0.04 3.93 3.85 1i16A18 ALA 11 H -0.00 0.22 0.00 -0.55 8.40 8.07 1i16A18 ALA 11 HA -0.00 -0.00 0.41 -0.75 4.34 3.99 1i16A18 ALA 11 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.26 1i16A18 ALA 12 H -0.00 0.11 -0.02 -0.55 8.40 7.94 1i16A18 ALA 12 HA -0.00 0.18 0.64 -0.75 4.34 4.40 1i16A18 ALA 12 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.35 1i16A18 SER 13 H -0.00 0.04 0.03 -0.55 8.46 7.98 1i16A18 SER 13 HA -0.00 0.28 0.81 -0.75 4.49 4.83 1i16A18 SER 13 HB2 -0.00 0.14 -0.00 -0.04 3.95 4.05 1i16A18 SER 13 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 1i16A18 ALA 14 H -0.00 0.13 0.13 -0.55 8.40 8.12 1i16A18 ALA 14 HA -0.00 0.03 0.32 -0.75 4.34 3.93 1i16A18 ALA 14 HB3 -0.00 0.06 0.05 -0.04 1.41 1.48 1i16A18 SER 15 H -0.00 0.04 -0.16 -0.55 8.46 7.79 1i16A18 SER 15 HA -0.00 0.17 0.62 -0.75 4.49 4.53 1i16A18 SER 15 HB2 -0.00 -0.07 0.12 -0.04 3.95 3.96 1i16A18 SER 15 HB3 -0.00 0.06 0.07 -0.04 3.93 4.02 1i16A18 ALA 16 H -0.00 0.28 -0.04 -0.55 8.40 8.09 1i16A18 ALA 16 HA -0.00 0.26 0.77 -0.75 4.34 4.62 1i16A18 ALA 16 HB3 -0.00 -0.03 -0.02 -0.04 1.41 1.33 1i16A18 ALA 17 H -0.00 0.15 0.12 -0.55 8.40 8.12 1i16A18 ALA 17 HA -0.00 0.03 0.35 -0.75 4.34 3.96 1i16A18 ALA 17 HB3 -0.00 0.07 0.04 -0.04 1.41 1.48 1i16A18 SER 18 H -0.00 -0.05 -0.55 -0.55 8.46 7.31 1i16A18 SER 18 HA -0.00 -0.00 0.25 -0.75 4.49 3.98 1i16A18 SER 18 HB2 -0.00 -0.03 0.28 -0.04 3.95 4.16 1i16A18 SER 18 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 1i16A18 ASP 19 H -0.00 0.57 0.37 -0.55 8.40 8.79 1i16A18 ASP 19 HA -0.00 -0.03 0.35 -0.75 4.63 4.19 1i16A18 ASP 19 HB2 -0.00 0.09 0.06 -0.04 2.71 2.81 1i16A18 ASP 19 HB3 -0.00 -0.07 0.07 -0.04 2.70 2.66 1i16A18 VAL 20 H -0.00 0.11 -0.02 -0.55 8.24 7.78 1i16A18 VAL 20 HA -0.00 0.19 0.88 -0.75 4.13 4.45 1i16A18 VAL 20 HB -0.00 -0.01 -0.08 -0.04 2.12 1.99 1i16A18 VAL 20 HG13 -0.00 0.04 -0.28 -0.04 0.97 0.69 1i16A18 VAL 20 HG23 -0.00 -0.03 -0.03 -0.04 0.95 0.85 1i16A18 SER 21 H -0.00 0.21 0.06 -0.55 8.46 8.18 1i16A18 SER 21 HA -0.00 0.17 0.94 -0.75 4.49 4.84 1i16A18 SER 21 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 1i16A18 SER 21 HB3 -0.00 0.00 0.14 -0.04 3.93 4.02 1i16A18 VAL 22 H -0.00 0.30 0.06 -0.55 8.24 8.05 1i16A18 VAL 22 HA -0.00 0.06 0.52 -0.75 4.13 3.95 1i16A18 VAL 22 HB -0.00 0.11 -0.24 -0.04 2.12 1.94 1i16A18 VAL 22 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 1i16A18 VAL 22 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 1i16A18 GLU 23 H -0.01 0.13 0.11 -0.55 8.60 8.29 1i16A18 GLU 23 HA -0.00 0.08 0.60 -0.75 4.29 4.21 1i16A18 GLU 23 HB2 -0.01 0.03 -0.05 -0.04 2.09 2.02 1i16A18 GLU 23 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 1i16A18 GLU 23 HG2 -0.01 -0.00 0.11 -0.04 2.34 2.40 1i16A18 GLU 23 HG3 -0.01 -0.01 0.18 -0.04 2.34 2.47 1i16A18 SER 24 H -0.01 0.17 0.17 -0.55 8.46 8.25 1i16A18 SER 24 HA -0.01 0.16 0.91 -0.75 4.49 4.79 1i16A18 SER 24 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 1i16A18 SER 24 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 1i16A18 THR 25 H -0.01 0.22 0.12 -0.55 8.28 8.06 1i16A18 THR 25 HA -0.01 0.20 0.79 -0.75 4.39 4.62 1i16A18 THR 25 HB -0.01 0.02 -0.23 -0.04 4.32 4.06 1i16A18 THR 25 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 1i16A18 ALA 26 H -0.01 0.19 0.04 -0.55 8.40 8.08 1i16A18 ALA 26 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1i16A18 ALA 26 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 1i16A18 GLU 27 H -0.01 0.19 -0.02 -0.55 8.60 8.22 1i16A18 GLU 27 HA -0.01 0.06 0.55 -0.75 4.29 4.14 1i16A18 GLU 27 HB2 -0.01 -0.08 -0.11 -0.04 2.09 1.85 1i16A18 GLU 27 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1i16A18 GLU 27 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.31 1i16A18 GLU 27 HG3 -0.01 0.24 0.41 -0.04 2.34 2.94 1i16A18 ALA 28 H -0.01 0.12 0.11 -0.55 8.40 8.07 1i16A18 ALA 28 HA -0.02 0.19 0.55 -0.75 4.34 4.31 1i16A18 ALA 28 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 1i16A18 THR 29 H -0.02 0.27 0.02 -0.55 8.28 8.01 1i16A18 THR 29 HA -0.01 0.08 0.71 -0.75 4.39 4.41 1i16A18 THR 29 HB -0.02 0.06 0.01 -0.04 4.32 4.33 1i16A18 THR 29 HG23 -0.01 0.08 -0.19 -0.04 1.22 1.06 1i16A18 VAL 30 H -0.02 0.14 0.15 -0.55 8.24 7.97 1i16A18 VAL 30 HA -0.03 0.10 0.79 -0.75 4.13 4.24 1i16A18 VAL 30 HB -0.01 -0.02 0.14 -0.04 2.12 2.19 1i16A18 VAL 30 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1i16A18 VAL 30 HG23 -0.02 0.01 0.05 -0.04 0.95 0.95 1i16A18 CYS 31 H -0.03 0.32 0.02 -0.55 8.50 8.27 1i16A18 CYS 31 HA -0.02 0.18 0.73 -0.75 4.58 4.72 1i16A18 CYS 31 HB2 -0.05 -0.08 0.07 -0.04 2.97 2.87 1i16A18 CYS 31 HB3 -0.04 0.09 -0.02 -0.04 2.97 2.96 1i16A18 THR 32 H -0.02 0.16 0.03 -0.55 8.28 7.91 1i16A18 THR 32 HA -0.02 0.11 0.74 -0.75 4.39 4.47 1i16A18 THR 32 HB -0.00 0.02 0.09 -0.04 4.32 4.39 1i16A18 THR 32 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.11 1i16A18 VAL 33 H -0.01 0.36 0.22 -0.55 8.24 8.26 1i16A18 VAL 33 HA 0.00 0.14 0.81 -0.75 4.13 4.33 1i16A18 VAL 33 HB 0.01 0.05 -0.08 -0.04 2.12 2.05 1i16A18 VAL 33 HG13 -0.00 0.00 0.02 -0.04 0.97 0.95 1i16A18 VAL 33 HG23 -0.04 0.00 -0.25 -0.04 0.95 0.63 1i16A18 THR 34 H 0.02 0.18 0.17 -0.55 8.28 8.10 1i16A18 THR 34 HA 0.05 0.38 0.99 -0.75 4.39 5.06 1i16A18 THR 34 HB 0.03 -0.11 -0.05 -0.04 4.32 4.15 1i16A18 THR 34 HG23 0.03 0.01 -0.24 -0.04 1.22 0.98 1i16A18 LEU 35 H 0.09 1.03 0.32 -0.55 8.37 9.27 1i16A18 LEU 35 HA 0.07 0.14 0.92 -0.75 4.35 4.72 1i16A18 LEU 35 HB2 0.19 0.02 0.16 -0.04 1.64 1.98 1i16A18 LEU 35 HB3 0.13 -0.10 0.24 -0.04 1.64 1.87 1i16A18 LEU 35 HG 0.26 0.08 -0.02 -0.04 1.64 1.92 1i16A18 LEU 35 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.84 1i16A18 LEU 35 HD23 0.07 0.08 -0.35 -0.04 0.89 0.64 1i16A18 GLU 36 H 0.04 0.17 -0.23 -0.55 8.60 8.04 1i16A18 GLU 36 HA 0.03 0.15 0.39 -0.75 4.29 4.10 1i16A18 GLU 36 HB2 0.03 -0.08 0.01 -0.04 2.09 2.00 1i16A18 GLU 36 HB3 0.02 0.14 -0.07 -0.04 1.99 2.04 1i16A18 GLU 36 HG2 0.02 0.07 -0.02 -0.04 2.34 2.38 1i16A18 GLU 36 HG3 0.03 -0.06 0.05 -0.04 2.34 2.32 1i16A18 LYS 37 H 0.03 0.62 0.36 -0.55 8.42 8.87 1i16A18 LYS 37 HA 0.03 -0.04 0.74 -0.75 4.32 4.29 1i16A18 LYS 37 HB2 0.01 -0.05 0.32 -0.04 1.87 2.11 1i16A18 LYS 37 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.81 1i16A18 LYS 37 HG2 0.00 -0.28 0.19 -0.04 1.46 1.33 1i16A18 LYS 37 HG3 0.02 0.01 0.10 -0.04 1.46 1.55 1i16A18 LYS 37 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.49 1i16A18 LYS 37 HD3 -0.03 0.24 0.01 -0.04 1.68 1.85 1i16A18 LYS 37 HE2 -0.03 -0.32 0.06 -0.04 2.99 2.66 1i16A18 LYS 37 HE3 -0.10 0.09 -0.04 -0.04 2.99 2.91 1i16A18 MET 38 H 0.02 -0.00 0.13 -0.55 8.47 8.07 1i16A18 MET 38 HA 0.01 0.19 0.68 -0.75 4.52 4.64 1i16A18 MET 38 HB2 0.02 0.02 0.05 -0.04 2.15 2.21 1i16A18 MET 38 HB3 0.01 0.02 0.12 -0.04 2.03 2.15 1i16A18 MET 38 HG2 0.02 0.26 -0.90 -0.04 2.63 1.97 1i16A18 MET 38 HG3 0.03 0.08 -0.34 -0.04 2.56 2.29 1i16A18 MET 38 HE3 0.02 -0.02 -0.18 -0.04 2.10 1.88 1i16A18 SER 39 H -0.00 0.04 0.01 -0.55 8.46 7.96 1i16A18 SER 39 HA -0.01 0.03 0.37 -0.75 4.49 4.12 1i16A18 SER 39 HB2 0.00 0.05 -0.47 -0.04 3.95 3.49 1i16A18 SER 39 HB3 0.00 0.04 0.40 -0.04 3.93 4.34 1i16A18 ALA 40 H 0.01 -0.01 0.10 -0.55 8.40 7.94 1i16A18 ALA 40 HA 0.05 0.16 0.46 -0.75 4.34 4.26 1i16A18 ALA 40 HB3 0.07 0.03 -0.14 -0.04 1.41 1.33 1i16A18 GLY 41 H 0.04 -0.07 0.20 -0.55 8.43 8.06 1i16A18 GLY 41 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 1i16A18 GLY 41 HA3 0.19 0.33 0.97 -0.51 4.01 4.99 1i16A18 LEU 42 H 0.03 -0.00 0.20 -0.55 8.37 8.05 1i16A18 LEU 42 HA 0.06 0.10 0.34 -0.75 4.35 4.10 1i16A18 LEU 42 HB2 -0.41 0.06 0.15 -0.04 1.64 1.39 1i16A18 LEU 42 HB3 0.13 0.02 0.15 -0.04 1.64 1.90 1i16A18 LEU 42 HG 0.04 -0.04 -0.80 -0.04 1.64 0.79 1i16A18 LEU 42 HD13 -0.13 0.01 -0.08 -0.04 0.93 0.69 1i16A18 LEU 42 HD23 0.02 -0.00 0.05 -0.04 0.89 0.91 1i16A18 GLY 43 H 0.12 -0.09 -1.06 -0.55 8.43 6.85 1i16A18 GLY 43 HA2 0.36 0.03 0.10 -0.51 4.01 3.98 1i16A18 GLY 43 HA3 0.11 -0.03 0.13 -0.51 4.01 3.71 1i16A18 PHE 44 H -0.32 0.47 -0.62 -0.55 8.34 7.32 1i16A18 PHE 44 HA -0.69 0.18 0.94 -0.75 4.62 4.30 1i16A18 PHE 44 HB2 -0.33 -0.09 -0.00 -0.04 3.15 2.68 1i16A18 PHE 44 HB3 -0.22 0.10 -0.18 -0.04 3.06 2.72 1i16A18 PHE 44 HD2 -0.41 0.07 -0.47 -0.04 7.28 6.43 1i16A18 PHE 44 HE2 -0.23 -0.06 -0.15 -0.04 7.38 6.90 1i16A18 PHE 44 HZ 0.17 -0.06 -0.10 -0.04 7.32 7.29 1i16A18 SER 45 H -0.37 0.27 0.12 -0.55 8.46 7.94 1i16A18 SER 45 HA -1.89 0.16 0.90 -0.75 4.49 2.91 1i16A18 SER 45 HB2 -0.28 -0.07 -0.00 -0.04 3.95 3.56 1i16A18 SER 45 HB3 -0.25 0.05 0.07 -0.04 3.93 3.76 1i16A18 LEU 46 H -1.30 0.16 0.13 -0.55 8.37 6.81 1i16A18 LEU 46 HA -0.23 0.19 0.63 -0.75 4.35 4.18 1i16A18 LEU 46 HB2 -0.06 -0.04 0.05 -0.04 1.64 1.55 1i16A18 LEU 46 HB3 -0.05 -0.00 -0.16 -0.04 1.64 1.39 1i16A18 LEU 46 HG -0.11 0.05 -0.37 -0.04 1.64 1.17 1i16A18 LEU 46 HD13 -0.28 -0.05 -0.41 -0.04 0.93 0.15 1i16A18 LEU 46 HD23 0.17 0.01 -0.20 -0.04 0.89 0.83 1i16A18 GLU 47 H -0.13 1.15 0.50 -0.55 8.60 9.57 1i16A18 GLU 47 HA -0.10 0.13 0.87 -0.75 4.29 4.44 1i16A18 GLU 47 HB2 -0.08 0.04 0.06 -0.04 2.09 2.07 1i16A18 GLU 47 HB3 -0.05 0.02 0.03 -0.04 1.99 1.94 1i16A18 GLU 47 HG2 -0.02 0.01 0.02 -0.04 2.34 2.32 1i16A18 GLU 47 HG3 -0.08 -0.03 -0.44 -0.04 2.34 1.75 1i16A18 GLY 48 H -0.12 0.21 0.10 -0.55 8.43 8.07 1i16A18 GLY 48 HA2 -0.07 0.08 0.25 -0.51 4.01 3.75 1i16A18 GLY 48 HA3 -0.09 0.21 0.47 -0.51 4.01 4.09 1i16A18 GLY 49 H -0.10 0.26 -0.28 -0.55 8.43 7.76 1i16A18 GLY 49 HA2 -0.22 0.03 0.54 -0.51 4.01 3.84 1i16A18 GLY 49 HA3 -0.09 0.08 0.29 -0.51 4.01 3.78 1i16A18 LYS 50 H -0.05 0.18 0.08 -0.55 8.42 8.07 1i16A18 LYS 50 HA -0.04 0.37 0.79 -0.75 4.32 4.69 1i16A18 LYS 50 HB2 -0.02 0.15 -0.06 -0.04 1.87 1.90 1i16A18 LYS 50 HB3 -0.01 -0.16 0.07 -0.04 1.79 1.65 1i16A18 LYS 50 HG2 -0.01 -0.04 0.12 -0.04 1.46 1.49 1i16A18 LYS 50 HG3 -0.03 -0.04 0.19 -0.04 1.46 1.54 1i16A18 LYS 50 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 1i16A18 LYS 50 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.69 1i16A18 LYS 50 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 1i16A18 LYS 50 HE3 0.03 -0.05 0.04 -0.04 2.99 2.97 1i16A18 GLY 51 H -0.04 0.33 0.09 -0.55 8.43 8.26 1i16A18 GLY 51 HA2 -0.05 -0.30 0.32 -0.51 4.01 3.47 1i16A18 GLY 51 HA3 -0.04 0.02 0.32 -0.51 4.01 3.81 1i16A18 SER 52 H -0.07 -0.18 0.20 -0.55 8.46 7.86 1i16A18 SER 52 HA -0.05 0.32 0.97 -0.75 4.49 4.99 1i16A18 SER 52 HB2 -0.18 -0.26 0.19 -0.04 3.95 3.66 1i16A18 SER 52 HB3 -0.07 0.06 0.07 -0.04 3.93 3.95 1i16A18 LEU 53 H -0.19 -0.06 0.12 -0.55 8.37 7.69 1i16A18 LEU 53 HA -0.03 0.20 0.62 -0.75 4.35 4.39 1i16A18 LEU 53 HB2 -0.09 -0.05 -0.07 -0.04 1.64 1.40 1i16A18 LEU 53 HB3 0.07 0.03 0.10 -0.04 1.64 1.79 1i16A18 LEU 53 HG -0.01 0.25 0.27 -0.04 1.64 2.11 1i16A18 LEU 53 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1i16A18 LEU 53 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 1i16A18 HIS 54 H -0.48 0.20 0.13 -0.55 8.41 7.72 1i16A18 HIS 54 HA -0.00 0.22 0.66 -0.75 4.63 4.76 1i16A18 HIS 54 HB2 0.00 0.06 0.20 -0.04 3.26 3.49 1i16A18 HIS 54 HB3 -0.00 0.03 0.09 -0.04 3.20 3.28 1i16A18 HIS 54 HD2 0.00 0.04 -0.08 -0.04 6.97 6.89 1i16A18 HIS 54 HE1 0.00 0.03 0.00 -0.04 7.75 7.75 1i16A18 GLY 55 H -0.17 -0.16 -0.60 -0.55 8.43 6.96 1i16A18 GLY 55 HA2 -0.03 0.26 0.75 -0.51 4.01 4.48 1i16A18 GLY 55 HA3 -0.10 -0.04 0.24 -0.51 4.01 3.60 1i16A18 ASP 56 H -0.05 -0.09 -0.03 -0.55 8.40 7.68 1i16A18 ASP 56 HA -0.02 0.00 0.25 -0.75 4.63 4.10 1i16A18 ASP 56 HB2 -0.00 0.06 -0.61 -0.04 2.71 2.12 1i16A18 ASP 56 HB3 -0.01 0.04 0.38 -0.04 2.70 3.07 1i16A18 LYS 57 H -0.04 -0.03 -0.16 -0.55 8.42 7.63 1i16A18 LYS 57 HA -0.04 0.34 0.75 -0.75 4.32 4.61 1i16A18 LYS 57 HB2 -0.07 -0.24 -0.32 -0.04 1.87 1.21 1i16A18 LYS 57 HB3 -0.05 0.16 -0.23 -0.04 1.79 1.63 1i16A18 LYS 57 HG2 -0.05 -0.12 -0.40 -0.04 1.46 0.85 1i16A18 LYS 57 HG3 -0.05 -0.03 -0.44 -0.04 1.46 0.90 1i16A18 LYS 57 HD2 -0.04 -0.05 -1.14 -0.04 1.69 0.42 1i16A18 LYS 57 HD3 -0.06 -0.03 -0.17 -0.04 1.68 1.38 1i16A18 LYS 57 HE2 -0.03 -0.17 -0.12 -0.04 2.99 2.62 1i16A18 LYS 57 HE3 -0.02 0.22 -0.29 -0.04 2.99 2.85 1i16A18 PRO 58 HA -0.04 0.05 0.53 -0.51 4.44 4.47 1i16A18 PRO 58 HB2 -0.05 0.12 -0.07 -0.04 2.28 2.24 1i16A18 PRO 58 HB3 -0.04 -0.03 0.00 -0.04 2.02 1.91 1i16A18 PRO 58 HG2 -0.04 0.09 0.06 -0.04 2.03 2.09 1i16A18 PRO 58 HG3 -0.03 0.03 -0.03 -0.04 2.03 1.95 1i16A18 PRO 58 HD2 -0.04 0.12 0.09 -0.04 3.68 3.81 1i16A18 PRO 58 HD3 -0.03 0.19 -0.47 -0.04 3.65 3.29 1i16A18 LEU 59 H -0.05 0.11 0.13 -0.55 8.37 8.02 1i16A18 LEU 59 HA -0.08 0.06 0.25 -0.75 4.35 3.83 1i16A18 LEU 59 HB2 -0.03 -0.04 0.17 -0.04 1.64 1.71 1i16A18 LEU 59 HB3 -0.03 -0.00 -0.07 -0.04 1.64 1.50 1i16A18 LEU 59 HG -0.08 -0.11 -0.16 -0.04 1.64 1.25 1i16A18 LEU 59 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 1i16A18 LEU 59 HD23 0.01 0.03 -0.11 -0.04 0.89 0.78 1i16A18 THR 60 H -0.09 1.05 0.56 -0.55 8.28 9.25 1i16A18 THR 60 HA -0.12 0.17 1.08 -0.75 4.39 4.76 1i16A18 THR 60 HB -0.10 -0.09 -0.10 -0.04 4.32 3.99 1i16A18 THR 60 HG23 -0.07 0.01 -0.50 -0.04 1.22 0.61 1i16A18 ILE 61 H -0.19 0.27 0.25 -0.55 8.25 8.03 1i16A18 ILE 61 HA -0.23 0.22 0.70 -0.75 4.18 4.11 1i16A18 ILE 61 HB -0.23 0.14 0.35 -0.04 1.89 2.11 1i16A18 ILE 61 HG12 -0.69 0.02 -0.16 -0.04 1.49 0.62 1i16A18 ILE 61 HG13 -0.50 -0.05 0.02 -0.04 1.21 0.64 1i16A18 ILE 61 HG23 -0.20 -0.01 -0.20 -0.04 0.93 0.48 1i16A18 ILE 61 HD13 -0.74 -0.01 -0.00 -0.04 0.88 0.09 1i16A18 ASN 62 H -0.17 0.48 0.38 -0.55 8.53 8.67 1i16A18 ASN 62 HA -0.08 0.15 0.91 -0.75 4.76 4.99 1i16A18 ASN 62 HB2 -0.08 -0.01 0.08 -0.04 2.88 2.83 1i16A18 ASN 62 HB3 -0.04 0.02 -0.04 -0.04 2.79 2.68 1i16A18 ASN 62 HD21 -0.03 -0.00 -0.02 -0.04 7.03 6.94 1i16A18 ASN 62 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.63 1i16A18 ARG 63 H -0.13 0.15 0.14 -0.55 8.46 8.06 1i16A18 ARG 63 HA 0.00 0.22 0.92 -0.75 4.34 4.73 1i16A18 ARG 63 HB2 0.01 -0.06 0.11 -0.04 1.90 1.92 1i16A18 ARG 63 HB3 0.17 0.02 0.07 -0.04 1.80 2.01 1i16A18 ARG 63 HG2 0.11 0.08 0.03 -0.04 1.67 1.86 1i16A18 ARG 63 HG3 0.08 -0.03 -0.06 -0.04 1.67 1.62 1i16A18 ARG 63 HD2 0.32 -0.02 -0.05 -0.04 3.22 3.43 1i16A18 ARG 63 HD3 0.26 0.04 -0.06 -0.04 3.22 3.42 1i16A18 ILE 64 H -0.06 0.23 0.04 -0.55 8.25 7.90 1i16A18 ILE 64 HA -0.43 0.19 0.95 -0.75 4.18 4.14 1i16A18 ILE 64 HB -0.05 -0.02 0.00 -0.04 1.89 1.78 1i16A18 ILE 64 HG12 -0.16 -0.06 -0.21 -0.04 1.49 1.02 1i16A18 ILE 64 HG13 -0.11 0.00 -0.29 -0.04 1.21 0.77 1i16A18 ILE 64 HG23 -0.03 0.05 -0.11 -0.04 0.93 0.79 1i16A18 ILE 64 HD13 -0.10 0.03 -0.23 -0.04 0.88 0.54 1i16A18 PHE 65 H -0.28 1.16 0.42 -0.55 8.34 9.08 1i16A18 PHE 65 HA 0.02 0.17 0.81 -0.75 4.62 4.87 1i16A18 PHE 65 HB2 0.04 -0.10 -0.03 -0.04 3.15 3.02 1i16A18 PHE 65 HB3 0.03 -0.03 0.01 -0.04 3.06 3.02 1i16A18 PHE 65 HD2 0.03 0.06 -0.43 -0.04 7.28 6.91 1i16A18 PHE 65 HE2 0.05 -0.02 -0.21 -0.04 7.38 7.17 1i16A18 PHE 65 HZ 0.05 -0.05 -0.12 -0.04 7.32 7.15 1i16A18 LYS 66 H 0.18 0.18 0.02 -0.55 8.42 8.24 1i16A18 LYS 66 HA 0.08 0.17 0.89 -0.75 4.32 4.71 1i16A18 LYS 66 HB2 0.06 0.03 -0.06 -0.04 1.87 1.87 1i16A18 LYS 66 HB3 0.06 -0.01 0.17 -0.04 1.79 1.97 1i16A18 LYS 66 HG2 0.04 -0.01 0.01 -0.04 1.46 1.45 1i16A18 LYS 66 HG3 0.04 0.02 -0.18 -0.04 1.46 1.30 1i16A18 LYS 66 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 1i16A18 LYS 66 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 1i16A18 LYS 66 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 1i16A18 LYS 66 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 1i16A18 GLY 67 H 0.09 0.14 -0.11 -0.55 8.43 8.00 1i16A18 GLY 67 HA2 0.05 0.07 0.30 -0.51 4.01 3.92 1i16A18 GLY 67 HA3 0.06 0.10 0.57 -0.51 4.01 4.23 1i16A18 ALA 68 H 0.06 0.20 0.16 -0.55 8.40 8.28 1i16A18 ALA 68 HA 0.06 0.17 0.56 -0.75 4.34 4.37 1i16A18 ALA 68 HB3 0.09 -0.04 -0.23 -0.04 1.41 1.19 1i16A18 ALA 69 H 0.06 0.16 0.00 -0.55 8.40 8.08 1i16A18 ALA 69 HA 0.04 -0.04 0.27 -0.75 4.34 3.87 1i16A18 ALA 69 HB3 0.05 -0.01 -0.17 -0.04 1.41 1.24 1i16A18 SER 70 H 0.03 0.04 0.08 -0.55 8.46 8.06 1i16A18 SER 70 HA 0.02 0.17 0.45 -0.75 4.49 4.38 1i16A18 SER 70 HB2 0.02 0.04 0.15 -0.04 3.95 4.11 1i16A18 SER 70 HB3 0.02 0.06 0.10 -0.04 3.93 4.06 1i16A18 GLU 71 H 0.02 0.08 0.04 -0.55 8.60 8.19 1i16A18 GLU 71 HA 0.02 0.21 0.48 -0.75 4.29 4.25 1i16A18 GLU 71 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 1i16A18 GLU 71 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 1i16A18 GLU 71 HG2 0.01 -0.07 -0.06 -0.04 2.34 2.18 1i16A18 GLU 71 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 1i16A18 GLN 72 H 0.02 0.66 -0.84 -0.55 8.47 7.76 1i16A18 GLN 72 HA 0.02 -0.21 0.23 -0.75 4.36 3.65 1i16A18 GLN 72 HB2 0.03 0.35 0.12 -0.04 2.15 2.61 1i16A18 GLN 72 HB3 0.03 -0.02 0.04 -0.04 2.02 2.04 1i16A18 GLN 72 HG2 0.04 -0.14 -0.14 -0.04 2.40 2.12 1i16A18 GLN 72 HG3 0.05 0.01 -0.18 -0.04 2.39 2.22 1i16A18 GLN 72 HE21 0.02 0.03 -0.19 -0.04 6.97 6.79 1i16A18 GLN 72 HE22 0.04 -0.01 -0.08 -0.04 7.69 7.59 1i16A18 SER 73 H 0.01 -0.19 0.28 -0.55 8.46 8.02 1i16A18 SER 73 HA 0.01 0.24 0.93 -0.75 4.49 4.91 1i16A18 SER 73 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.86 1i16A18 SER 73 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 1i16A18 GLU 74 H 0.00 -0.15 0.18 -0.55 8.60 8.09 1i16A18 GLU 74 HA -0.01 0.19 0.46 -0.75 4.29 4.18 1i16A18 GLU 74 HB2 -0.01 -0.06 -0.11 -0.04 2.09 1.87 1i16A18 GLU 74 HB3 -0.01 0.01 0.21 -0.04 1.99 2.16 1i16A18 GLU 74 HG2 -0.01 0.16 0.37 -0.04 2.34 2.82 1i16A18 GLU 74 HG3 -0.00 -0.03 -0.18 -0.04 2.34 2.08 1i16A18 THR 75 H 0.00 0.03 0.07 -0.55 8.28 7.83 1i16A18 THR 75 HA -0.01 0.19 0.58 -0.75 4.39 4.39 1i16A18 THR 75 HB 0.02 0.01 0.10 -0.04 4.32 4.41 1i16A18 THR 75 HG23 0.01 -0.08 0.01 -0.04 1.22 1.13 1i16A18 VAL 76 H -0.03 0.18 -0.79 -0.55 8.24 7.05 1i16A18 VAL 76 HA -0.11 0.11 0.55 -0.75 4.13 3.93 1i16A18 VAL 76 HB -0.07 -0.00 -0.06 -0.04 2.12 1.95 1i16A18 VAL 76 HG13 0.03 -0.03 -0.39 -0.04 0.97 0.54 1i16A18 VAL 76 HG23 -0.02 -0.00 -0.20 -0.04 0.95 0.69 1i16A18 GLN 77 H -0.16 0.19 0.07 -0.55 8.47 8.02 1i16A18 GLN 77 HA -0.07 0.22 0.68 -0.75 4.36 4.44 1i16A18 GLN 77 HB2 -0.08 0.04 -0.13 -0.04 2.15 1.94 1i16A18 GLN 77 HB3 -0.06 0.12 -0.08 -0.04 2.02 1.95 1i16A18 GLN 77 HG2 -0.15 -0.08 0.03 -0.04 2.40 2.17 1i16A18 GLN 77 HG3 -0.10 -0.03 -0.14 -0.04 2.39 2.08 1i16A18 GLN 77 HE21 -0.06 0.07 -0.29 -0.04 6.97 6.65 1i16A18 GLN 77 HE22 -0.05 0.09 -0.34 -0.04 7.69 7.35 1i16A18 PRO 78 HA -0.09 0.14 0.56 -0.51 4.44 4.54 1i16A18 PRO 78 HB2 -0.04 0.05 0.04 -0.04 2.28 2.29 1i16A18 PRO 78 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 1i16A18 PRO 78 HG2 -0.04 0.04 0.13 -0.04 2.03 2.12 1i16A18 PRO 78 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 1i16A18 PRO 78 HD2 -0.05 0.11 0.19 -0.04 3.68 3.89 1i16A18 PRO 78 HD3 -0.05 0.16 0.12 -0.04 3.65 3.85 1i16A18 GLY 79 H -0.10 0.80 0.40 -0.55 8.43 8.98 1i16A18 GLY 79 HA2 -0.07 0.00 0.31 -0.51 4.01 3.74 1i16A18 GLY 79 HA3 -0.06 0.10 0.57 -0.51 4.01 4.11 1i16A18 ASP 80 H -0.11 0.16 -0.28 -0.55 8.40 7.63 1i16A18 ASP 80 HA -0.07 0.16 0.50 -0.75 4.63 4.47 1i16A18 ASP 80 HB2 -0.12 0.09 -0.04 -0.04 2.71 2.60 1i16A18 ASP 80 HB3 -0.12 -0.08 -0.14 -0.04 2.70 2.32 1i16A18 GLU 81 H -0.07 0.17 0.06 -0.55 8.60 8.21 1i16A18 GLU 81 HA -0.08 0.29 0.65 -0.75 4.29 4.40 1i16A18 GLU 81 HB2 -0.05 0.07 0.16 -0.04 2.09 2.23 1i16A18 GLU 81 HB3 -0.05 -0.10 0.30 -0.04 1.99 2.09 1i16A18 GLU 81 HG2 -0.04 -0.06 -0.06 -0.04 2.34 2.14 1i16A18 GLU 81 HG3 -0.05 0.16 -0.14 -0.04 2.34 2.26 1i16A18 ILE 82 H -0.13 0.27 -0.02 -0.55 8.25 7.82 1i16A18 ILE 82 HA -0.09 0.04 0.38 -0.75 4.18 3.76 1i16A18 ILE 82 HB -0.14 -0.00 -0.01 -0.04 1.89 1.69 1i16A18 ILE 82 HG12 -0.21 -0.09 -0.15 -0.04 1.49 1.00 1i16A18 ILE 82 HG13 -0.28 -0.01 0.02 -0.04 1.21 0.90 1i16A18 ILE 82 HG23 -0.12 0.02 -0.11 -0.04 0.93 0.68 1i16A18 ILE 82 HD13 -0.59 0.00 -0.07 -0.04 0.88 0.18 1i16A18 LEU 83 H -0.04 0.84 0.56 -0.55 8.37 9.20 1i16A18 LEU 83 HA -0.02 0.05 0.76 -0.75 4.35 4.38 1i16A18 LEU 83 HB2 -0.01 -0.09 0.08 -0.04 1.64 1.58 1i16A18 LEU 83 HB3 -0.02 0.02 0.10 -0.04 1.64 1.70 1i16A18 LEU 83 HG -0.01 -0.11 0.29 -0.04 1.64 1.77 1i16A18 LEU 83 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 1i16A18 LEU 83 HD23 -0.02 -0.03 -0.13 -0.04 0.89 0.67 1i16A18 GLN 84 H 0.00 0.21 0.27 -0.55 8.47 8.40 1i16A18 GLN 84 HA 0.04 0.27 1.17 -0.75 4.36 5.09 1i16A18 GLN 84 HB2 0.02 -0.09 -0.03 -0.04 2.15 2.00 1i16A18 GLN 84 HB3 0.03 0.09 -0.03 -0.04 2.02 2.07 1i16A18 GLN 84 HG2 0.03 0.11 -0.31 -0.04 2.40 2.20 1i16A18 GLN 84 HG3 0.02 -0.04 -0.05 -0.04 2.39 2.27 1i16A18 GLN 84 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.84 1i16A18 GLN 84 HE22 0.02 0.04 -0.08 -0.04 7.69 7.62 1i16A18 LEU 85 H 0.08 0.26 0.32 -0.55 8.37 8.48 1i16A18 LEU 85 HA 0.15 0.51 1.07 -0.75 4.35 5.32 1i16A18 LEU 85 HB2 0.21 0.08 -0.03 -0.04 1.64 1.87 1i16A18 LEU 85 HB3 0.19 -0.15 0.10 -0.04 1.64 1.74 1i16A18 LEU 85 HG 0.68 0.01 -0.05 -0.04 1.64 2.23 1i16A18 LEU 85 HD13 0.45 0.08 -0.02 -0.04 0.93 1.39 1i16A18 LEU 85 HD23 0.24 0.04 -0.22 -0.04 0.89 0.91 1i16A18 GLY 86 H 0.15 0.16 0.14 -0.55 8.43 8.34 1i16A18 GLY 86 HA2 0.06 -0.10 0.52 -0.51 4.01 3.98 1i16A18 GLY 86 HA3 0.05 0.06 0.39 -0.51 4.01 4.00 1i16A18 GLY 87 H 0.06 -0.15 -0.76 -0.55 8.43 7.03 1i16A18 GLY 87 HA2 0.02 0.11 0.38 -0.51 4.01 4.01 1i16A18 GLY 87 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 1i16A18 THR 88 H 0.06 0.13 0.04 -0.55 8.28 7.96 1i16A18 THR 88 HA 0.04 0.19 0.68 -0.75 4.39 4.54 1i16A18 THR 88 HB 0.06 -0.10 -0.28 -0.04 4.32 3.96 1i16A18 THR 88 HG23 0.14 0.00 -0.30 -0.04 1.22 1.03 1i16A18 ALA 89 H 0.03 0.26 0.06 -0.55 8.40 8.20 1i16A18 ALA 89 HA 0.03 0.18 1.09 -0.75 4.34 4.89 1i16A18 ALA 89 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 1i16A18 MET 90 H 0.03 0.79 0.33 -0.55 8.47 9.07 1i16A18 MET 90 HA 0.02 0.02 0.31 -0.75 4.52 4.12 1i16A18 MET 90 HB2 -0.01 -0.16 0.36 -0.04 2.15 2.30 1i16A18 MET 90 HB3 -0.01 -0.12 0.15 -0.04 2.03 2.00 1i16A18 MET 90 HG2 0.02 0.05 -0.21 -0.04 2.63 2.45 1i16A18 MET 90 HG3 -0.01 0.32 0.12 -0.04 2.56 2.95 1i16A18 MET 90 HE3 0.14 0.03 -0.33 -0.04 2.10 1.90 1i16A18 GLN 91 H -0.01 0.14 0.09 -0.55 8.47 8.15 1i16A18 GLN 91 HA -0.02 -0.00 0.43 -0.75 4.36 4.02 1i16A18 GLN 91 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 1i16A18 GLN 91 HB3 -0.01 0.07 0.04 -0.04 2.02 2.07 1i16A18 GLN 91 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 1i16A18 GLN 91 HG3 -0.02 -0.00 -0.02 -0.04 2.39 2.31 1i16A18 GLN 91 HE21 -0.02 0.06 0.10 -0.04 6.97 7.07 1i16A18 GLN 91 HE22 -0.03 -0.07 0.08 -0.04 7.69 7.63 1i16A18 GLY 92 H 0.01 0.14 -0.83 -0.55 8.43 7.20 1i16A18 GLY 92 HA2 0.00 0.18 0.94 -0.51 4.01 4.61 1i16A18 GLY 92 HA3 0.01 -0.11 0.36 -0.51 4.01 3.76 1i16A18 LEU 93 H 0.00 0.49 -0.17 -0.55 8.37 8.14 1i16A18 LEU 93 HA 0.02 -0.07 0.48 -0.75 4.35 4.03 1i16A18 LEU 93 HB2 0.03 0.36 -0.31 -0.04 1.64 1.67 1i16A18 LEU 93 HB3 0.04 -0.08 -0.13 -0.04 1.64 1.42 1i16A18 LEU 93 HG 0.02 0.31 0.36 -0.04 1.64 2.29 1i16A18 LEU 93 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.87 1i16A18 LEU 93 HD23 0.04 -0.06 -0.14 -0.04 0.89 0.69 1i16A18 THR 94 H 0.03 0.08 0.10 -0.55 8.28 7.94 1i16A18 THR 94 HA -0.02 0.08 0.38 -0.75 4.39 4.08 1i16A18 THR 94 HB 0.08 -0.26 -0.04 -0.04 4.32 4.06 1i16A18 THR 94 HG23 0.05 -0.01 0.05 -0.04 1.22 1.27 1i16A18 ARG 95 H -0.19 0.01 -0.25 -0.55 8.46 7.48 1i16A18 ARG 95 HA -0.12 0.16 0.26 -0.75 4.34 3.89 1i16A18 ARG 95 HB2 -0.29 -0.00 -0.45 -0.04 1.90 1.11 1i16A18 ARG 95 HB3 -0.91 -0.05 -0.04 -0.04 1.80 0.76 1i16A18 ARG 95 HG2 -0.15 0.02 -0.29 -0.04 1.67 1.21 1i16A18 ARG 95 HG3 -0.23 -0.22 -0.29 -0.04 1.67 0.89 1i16A18 ARG 95 HD2 -0.92 -0.08 -0.33 -0.04 3.22 1.85 1i16A18 ARG 95 HD3 -0.08 0.13 -0.27 -0.04 3.22 2.95 1i16A18 PHE 96 H -0.78 0.07 -0.12 -0.55 8.34 6.96 1i16A18 PHE 96 HA 0.14 0.14 0.33 -0.75 4.62 4.48 1i16A18 PHE 96 HB2 0.05 -0.05 0.01 -0.04 3.15 3.12 1i16A18 PHE 96 HB3 0.07 0.09 -0.01 -0.04 3.06 3.17 1i16A18 PHE 96 HD2 0.06 0.01 0.00 -0.04 7.28 7.31 1i16A18 PHE 96 HE2 0.04 0.03 0.02 -0.04 7.38 7.42 1i16A18 PHE 96 HZ 0.03 0.05 0.03 -0.04 7.32 7.39 1i16A18 GLU 97 H 0.20 -0.01 -0.29 -0.55 8.60 7.95 1i16A18 GLU 97 HA 0.10 0.08 0.29 -0.75 4.29 4.00 1i16A18 GLU 97 HB2 0.07 -0.12 0.07 -0.04 2.09 2.07 1i16A18 GLU 97 HB3 0.06 0.09 0.03 -0.04 1.99 2.13 1i16A18 GLU 97 HG2 0.14 -0.07 0.03 -0.04 2.34 2.40 1i16A18 GLU 97 HG3 0.09 -0.03 0.05 -0.04 2.34 2.41 1i16A18 ALA 98 H 0.07 0.61 -0.54 -0.55 8.40 8.00 1i16A18 ALA 98 HA 0.08 -0.03 0.25 -0.75 4.34 3.89 1i16A18 ALA 98 HB3 0.09 0.06 -0.05 -0.04 1.41 1.47 1i16A18 TRP 99 H 0.29 0.54 -0.03 -0.55 7.97 8.23 1i16A18 TRP 99 HA 0.04 -0.06 0.34 -0.75 4.62 4.19 1i16A18 TRP 99 HB2 0.05 -0.02 0.16 -0.04 3.23 3.38 1i16A18 TRP 99 HB3 0.06 0.09 0.07 -0.04 3.23 3.41 1i16A18 TRP 99 HD1 0.07 0.03 0.02 -0.04 7.22 7.29 1i16A18 TRP 99 HE1 0.02 0.04 0.06 -0.04 10.20 10.28 1i16A18 TRP 99 HE3 0.06 -0.01 0.01 -0.04 7.59 7.61 1i16A18 TRP 99 HZ2 -0.22 0.03 0.12 -0.04 7.44 7.34 1i16A18 TRP 99 HZ3 -0.35 -0.08 -0.05 -0.04 7.13 6.60 1i16A18 TRP 99 HH2 -0.83 -0.08 -0.14 -0.04 7.19 6.10 1i16A18 ASN 100 H 0.10 0.30 -1.05 -0.55 8.53 7.34 1i16A18 ASN 100 HA -0.21 0.04 0.57 -0.75 4.76 4.41 1i16A18 ASN 100 HB2 0.04 0.10 0.16 -0.04 2.88 3.14 1i16A18 ASN 100 HB3 -0.03 -0.05 -0.06 -0.04 2.79 2.62 1i16A18 ASN 100 HD21 0.03 -0.04 -0.09 -0.04 7.03 6.89 1i16A18 ASN 100 HD22 0.01 -0.00 -0.07 -0.04 7.74 7.63 1i16A18 ILE 101 H -0.01 0.58 0.14 -0.55 8.25 8.42 1i16A18 ILE 101 HA -0.06 0.03 0.36 -0.75 4.18 3.76 1i16A18 ILE 101 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 1i16A18 ILE 101 HG12 0.00 -0.00 0.08 -0.04 1.49 1.54 1i16A18 ILE 101 HG13 -0.01 -0.04 0.07 -0.04 1.21 1.19 1i16A18 ILE 101 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1i16A18 ILE 101 HD13 0.03 -0.01 0.09 -0.04 0.88 0.94 1i16A18 ILE 102 H -0.09 0.32 -0.38 -0.55 8.25 7.55 1i16A18 ILE 102 HA -0.08 -0.06 0.25 -0.75 4.18 3.54 1i16A18 ILE 102 HB -0.37 0.15 0.03 -0.04 1.89 1.66 1i16A18 ILE 102 HG12 0.30 -0.04 -0.02 -0.04 1.49 1.70 1i16A18 ILE 102 HG13 0.08 -0.17 -0.06 -0.04 1.21 1.01 1i16A18 ILE 102 HG23 -0.56 0.00 -0.14 -0.04 0.93 0.19 1i16A18 ILE 102 HD13 0.32 0.04 -0.11 -0.04 0.88 1.09 1i16A18 LYS 103 H -0.70 0.31 -0.13 -0.55 8.42 7.34 1i16A18 LYS 103 HA -0.37 -0.10 0.33 -0.75 4.32 3.42 1i16A18 LYS 103 HB2 -0.34 0.15 0.09 -0.04 1.87 1.73 1i16A18 LYS 103 HB3 -0.28 -0.06 0.06 -0.04 1.79 1.47 1i16A18 LYS 103 HG2 -1.38 -0.01 0.20 -0.04 1.46 0.23 1i16A18 LYS 103 HG3 -0.73 0.01 0.11 -0.04 1.46 0.81 1i16A18 LYS 103 HD2 -0.27 -0.01 0.05 -0.04 1.69 1.41 1i16A18 LYS 103 HD3 -0.57 -0.11 0.07 -0.04 1.68 1.03 1i16A18 LYS 103 HE2 0.12 0.02 0.06 -0.04 2.99 3.15 1i16A18 LYS 103 HE3 -0.46 0.02 0.06 -0.04 2.99 2.57 1i16A18 ALA 104 H -0.19 0.25 -0.85 -0.55 8.40 7.07 1i16A18 ALA 104 HA -0.09 -0.01 0.57 -0.75 4.34 4.06 1i16A18 ALA 104 HB3 -0.07 -0.04 0.08 -0.04 1.41 1.34 1i16A18 LEU 105 H -0.11 0.84 0.01 -0.55 8.37 8.56 1i16A18 LEU 105 HA -0.04 -0.03 0.43 -0.75 4.35 3.96 1i16A18 LEU 105 HB2 -0.07 0.13 0.21 -0.04 1.64 1.87 1i16A18 LEU 105 HB3 -0.03 -0.01 0.04 -0.04 1.64 1.60 1i16A18 LEU 105 HG -0.02 0.02 0.01 -0.04 1.64 1.61 1i16A18 LEU 105 HD13 -0.02 0.01 -0.25 -0.04 0.93 0.63 1i16A18 LEU 105 HD23 0.00 -0.01 -0.26 -0.04 0.89 0.58 1i16A18 PRO 106 HA -0.02 0.16 0.47 -0.51 4.44 4.54 1i16A18 PRO 106 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 1i16A18 PRO 106 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1i16A18 PRO 106 HG2 -0.00 -0.02 -0.05 -0.04 2.03 1.91 1i16A18 PRO 106 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1i16A18 PRO 106 HD2 -0.01 0.05 0.13 -0.04 3.68 3.80 1i16A18 PRO 106 HD3 -0.02 0.16 0.19 -0.04 3.65 3.95 1i16A18 ASP 107 H -0.01 0.15 0.07 -0.55 8.40 8.07 1i16A18 ASP 107 HA -0.01 0.04 0.74 -0.75 4.63 4.65 1i16A18 ASP 107 HB2 -0.01 -0.01 0.21 -0.04 2.71 2.86 1i16A18 ASP 107 HB3 -0.00 0.18 0.06 -0.04 2.70 2.90 1i16A18 GLY 108 H 0.01 0.20 0.01 -0.55 8.43 8.10 1i16A18 GLY 108 HA2 0.01 0.17 0.62 -0.51 4.01 4.30 1i16A18 GLY 108 HA3 0.01 0.07 0.28 -0.51 4.01 3.87 1i16A18 PRO 109 HA 0.03 -0.02 0.47 -0.51 4.44 4.41 1i16A18 PRO 109 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 1i16A18 PRO 109 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1i16A18 PRO 109 HG2 0.02 0.07 0.14 -0.04 2.03 2.21 1i16A18 PRO 109 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1i16A18 PRO 109 HD2 0.01 0.16 0.13 -0.04 3.68 3.93 1i16A18 PRO 109 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 1i16A18 VAL 110 H 0.05 0.15 0.06 -0.55 8.24 7.95 1i16A18 VAL 110 HA 0.06 0.15 0.73 -0.75 4.13 4.31 1i16A18 VAL 110 HB 0.06 0.09 0.06 -0.04 2.12 2.29 1i16A18 VAL 110 HG13 0.09 -0.09 -0.03 -0.04 0.97 0.89 1i16A18 VAL 110 HG23 0.18 -0.08 -0.10 -0.04 0.95 0.91 1i16A18 THR 111 H 0.07 0.22 0.11 -0.55 8.28 8.12 1i16A18 THR 111 HA 0.05 0.29 0.91 -0.75 4.39 4.89 1i16A18 THR 111 HB 0.04 0.00 -0.11 -0.04 4.32 4.21 1i16A18 THR 111 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.01 1i16A18 ILE 112 H 0.03 0.92 0.35 -0.55 8.25 9.00 1i16A18 ILE 112 HA 0.02 0.32 1.04 -0.75 4.18 4.80 1i16A18 ILE 112 HB -0.17 -0.03 0.06 -0.04 1.89 1.72 1i16A18 ILE 112 HG12 -0.01 0.04 0.25 -0.04 1.49 1.73 1i16A18 ILE 112 HG13 -0.06 0.11 0.02 -0.04 1.21 1.24 1i16A18 ILE 112 HG23 -0.12 -0.00 -0.08 -0.04 0.93 0.69 1i16A18 ILE 112 HD13 0.15 -0.02 -0.19 -0.04 0.88 0.78 1i16A18 VAL 113 H -0.00 0.40 0.11 -0.55 8.24 8.20 1i16A18 VAL 113 HA -0.02 0.11 0.78 -0.75 4.13 4.25 1i16A18 VAL 113 HB -0.01 -0.12 0.19 -0.04 2.12 2.15 1i16A18 VAL 113 HG13 -0.01 0.02 0.00 -0.04 0.97 0.94 1i16A18 VAL 113 HG23 0.01 0.04 -0.08 -0.04 0.95 0.87 1i16A18 ILE 114 H -0.04 0.29 0.15 -0.55 8.25 8.10 1i16A18 ILE 114 HA -0.06 0.30 0.92 -0.75 4.18 4.60 1i16A18 ILE 114 HB -0.09 -0.10 -0.42 -0.04 1.89 1.24 1i16A18 ILE 114 HG12 -0.06 -0.07 -0.10 -0.04 1.49 1.23 1i16A18 ILE 114 HG13 -0.06 -0.08 -0.31 -0.04 1.21 0.71 1i16A18 ILE 114 HG23 -0.12 0.08 -0.40 -0.04 0.93 0.45 1i16A18 ILE 114 HD13 -0.09 0.04 -0.13 -0.04 0.88 0.66 1i16A18 ARG 115 H -0.05 0.21 -0.00 -0.55 8.46 8.06 1i16A18 ARG 115 HA -0.03 0.12 0.74 -0.75 4.34 4.41 1i16A18 ARG 115 HB2 -0.03 0.09 -0.12 -0.04 1.90 1.80 1i16A18 ARG 115 HB3 -0.03 0.02 0.14 -0.04 1.80 1.88 1i16A18 ARG 115 HG2 -0.02 -0.07 -0.05 -0.04 1.67 1.49 1i16A18 ARG 115 HG3 -0.02 0.05 -0.23 -0.04 1.67 1.42 1i16A18 ARG 115 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.17 1i16A18 ARG 115 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1i16A18 ARG 116 H -0.03 0.65 0.21 -0.55 8.46 8.74 1i16A18 ARG 116 HA -0.04 0.12 0.74 -0.75 4.34 4.41 1i16A18 ARG 116 HB2 -0.04 -0.05 0.08 -0.04 1.90 1.85 1i16A18 ARG 116 HB3 -0.03 0.06 0.27 -0.04 1.80 2.06 1i16A18 ARG 116 HG2 -0.03 0.04 0.01 -0.04 1.67 1.64 1i16A18 ARG 116 HG3 -0.04 0.01 0.02 -0.04 1.67 1.62 1i16A18 ARG 116 HD2 -0.03 0.01 0.10 -0.04 3.22 3.26 1i16A18 ARG 116 HD3 -0.02 -0.00 0.07 -0.04 3.22 3.22 1i16A18 LYS 117 H -0.03 0.42 -0.22 -0.55 8.42 8.03 1i16A18 LYS 117 HA -0.02 0.17 0.86 -0.75 4.32 4.58 1i16A18 LYS 117 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 1i16A18 LYS 117 HB3 -0.02 -0.06 -0.11 -0.04 1.79 1.56 1i16A18 LYS 117 HG2 -0.02 0.08 -0.03 -0.04 1.46 1.45 1i16A18 LYS 117 HG3 -0.02 -0.00 -0.39 -0.04 1.46 1.01 1i16A18 LYS 117 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 1i16A18 LYS 117 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 1i16A18 LYS 117 HE2 -0.01 -0.09 -0.06 -0.04 2.99 2.79 1i16A18 LYS 117 HE3 -0.01 0.04 -0.14 -0.04 2.99 2.84 1i16A18 SER 118 H -0.02 0.25 0.13 -0.55 8.46 8.27 1i16A18 SER 118 HA -0.02 0.02 0.46 -0.75 4.49 4.20 1i16A18 SER 118 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.94 1i16A18 SER 118 HB3 -0.02 0.17 -0.33 -0.04 3.93 3.70 1i16A18 LEU 119 H -0.01 0.12 0.07 -0.55 8.37 8.00 1i16A18 LEU 119 HA -0.01 0.00 0.37 -0.75 4.35 3.96 1i16A18 LEU 119 HB2 -0.01 0.08 -0.42 -0.04 1.64 1.24 1i16A18 LEU 119 HB3 -0.01 0.02 0.23 -0.04 1.64 1.84 1i16A18 LEU 119 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 1i16A18 LEU 119 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.89 1i16A18 LEU 119 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 1i16A18 GLN 120 H -0.01 0.10 -0.09 -0.55 8.47 7.92 1i16A18 GLN 120 HA -0.01 0.10 0.31 -0.75 4.36 4.01 1i16A18 GLN 120 HB2 -0.01 0.36 0.09 -0.04 2.15 2.55 1i16A18 GLN 120 HB3 -0.01 -0.25 -0.20 -0.04 2.02 1.53 1i16A18 GLN 120 HG2 -0.01 -0.06 -0.04 -0.04 2.40 2.25 1i16A18 GLN 120 HG3 -0.01 0.05 -0.39 -0.04 2.39 2.00 1i16A18 GLN 120 HE21 -0.00 0.02 -0.17 -0.04 6.97 6.78 1i16A18 GLN 120 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 1i16A18 SER 121 H -0.01 0.06 -0.01 -0.55 8.46 7.96 1i16A18 SER 121 HA -0.01 0.07 0.33 -0.75 4.49 4.12 1i16A18 SER 121 HB2 -0.00 0.04 -0.42 -0.04 3.95 3.53 1i16A18 SER 121 HB3 -0.00 0.04 0.27 -0.04 3.93 4.19 1i16A18 LYS 122 H -0.01 0.04 -0.06 -0.55 8.42 7.84 1i16A18 LYS 122 HA -0.00 0.02 0.31 -0.75 4.32 3.89 1i16A18 LYS 122 HB2 -0.00 0.19 -0.70 -0.04 1.87 1.31 1i16A18 LYS 122 HB3 -0.00 -0.06 -0.27 -0.04 1.79 1.42 1i16A18 LYS 122 HG2 -0.00 -0.09 0.09 -0.04 1.46 1.41 1i16A18 LYS 122 HG3 -0.00 0.13 0.16 -0.04 1.46 1.71 1i16A18 LYS 122 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 1i16A18 LYS 122 HD3 -0.00 -0.04 -0.12 -0.04 1.68 1.47 1i16A18 LYS 122 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1i16A18 LYS 122 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1i16A18 GLU 123 H -0.00 0.18 0.04 -0.55 8.60 8.27 1i16A18 GLU 123 HA -0.00 -0.03 0.52 -0.75 4.29 4.02 1i16A18 GLU 123 HB2 -0.00 -0.00 0.13 -0.04 2.09 2.18 1i16A18 GLU 123 HB3 -0.00 0.07 -0.04 -0.04 1.99 1.98 1i16A18 GLU 123 HG2 -0.00 -0.13 -0.10 -0.04 2.34 2.07 1i16A18 GLU 123 HG3 -0.00 -0.00 -0.18 -0.04 2.34 2.11 1i16A18 THR 124 H -0.00 0.12 0.14 -0.55 8.28 7.98 1i16A18 THR 124 HA -0.00 0.19 0.82 -0.75 4.39 4.64 1i16A18 THR 124 HB -0.00 -0.06 0.05 -0.04 4.32 4.26 1i16A18 THR 124 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1i16A18 THR 125 H -0.00 0.10 0.17 -0.55 8.28 8.00 1i16A18 THR 125 HA -0.00 0.26 0.93 -0.75 4.39 4.82 1i16A18 THR 125 HB -0.01 -0.01 -0.01 -0.04 4.32 4.25 1i16A18 THR 125 HG23 -0.00 0.01 0.10 -0.04 1.22 1.28 1i16A18 ALA 126 H -0.00 0.12 0.13 -0.55 8.40 8.09 1i16A18 ALA 126 HA -0.01 0.04 0.31 -0.75 4.34 3.94 1i16A18 ALA 126 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 1i16A18 ALA 127 H -0.01 0.10 0.05 -0.55 8.40 7.99 1i16A18 ALA 127 HA -0.01 0.20 0.76 -0.75 4.34 4.54 1i16A18 ALA 127 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 1i16A18 GLY 128 H -0.01 0.27 -0.15 -0.55 8.43 8.00 1i16A18 GLY 128 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.80 1i16A18 GLY 128 HA3 -0.01 -0.02 0.21 -0.51 4.01 3.69 1i16A18 ASP 129 H -0.01 -0.00 0.09 -0.55 8.40 7.93 1i16A18 ASP 129 HA -0.01 0.24 0.81 -0.75 4.63 4.92 1i16A18 ASP 129 HB2 -0.01 0.09 0.02 -0.04 2.71 2.76 1i16A18 ASP 129 HB3 -0.01 -0.21 0.17 -0.04 2.70 2.60 1i16A18 SER 130 H -0.01 0.03 0.03 -0.55 8.46 7.96 1i16A18 SER 130 HA -0.01 0.16 0.23 -0.75 4.49 4.12 1i16A18 SER 130 HB2 -0.01 0.13 -0.44 -0.04 3.95 3.59 1i16A18 SER 130 HB3 -0.02 -0.04 -0.06 -0.04 3.93 3.78