============================================================================= 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 2.871 -1.411 1.975 -99.200 -91.000 HIS 54 0.900 13.119 -23.288 1.004 -99.200 -91.000 PHE 65 1.000 -0.936 -0.075 9.383 -99.200 -91.000 PHE 96 1.000 9.949 -11.721 9.392 -99.200 -91.000 TRP 99 1.040 6.941 -3.570 7.033 -99.200 -91.000 TRP6 99 1.020 6.376 -1.747 5.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i16A17 MET 1 H 0.00 0.00 -0.02 -0.55 8.47 7.91 1i16A17 MET 1 HA 0.00 0.04 0.13 -0.75 4.52 3.93 1i16A17 MET 1 HB2 0.00 -0.04 -0.20 -0.04 2.15 1.87 1i16A17 MET 1 HB3 0.00 -0.04 -0.07 -0.04 2.03 1.89 1i16A17 MET 1 HG2 0.00 -0.00 0.01 -0.04 2.63 2.60 1i16A17 MET 1 HG3 0.00 -0.01 0.08 -0.04 2.56 2.60 1i16A17 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1i16A17 PRO 2 HA 0.00 0.01 0.47 -0.51 4.44 4.41 1i16A17 PRO 2 HB2 0.00 0.05 0.18 -0.04 2.28 2.47 1i16A17 PRO 2 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 1i16A17 PRO 2 HG2 0.00 0.12 0.14 -0.04 2.03 2.25 1i16A17 PRO 2 HG3 0.00 -0.02 0.09 -0.04 2.03 2.06 1i16A17 PRO 2 HD2 0.00 0.20 0.10 -0.04 3.68 3.94 1i16A17 PRO 2 HD3 0.00 0.08 0.13 -0.04 3.65 3.82 1i16A17 ASP 3 H 0.00 0.23 0.17 -0.55 8.40 8.25 1i16A17 ASP 3 HA 0.00 -0.11 0.38 -0.75 4.63 4.14 1i16A17 ASP 3 HB2 0.00 -0.09 -0.18 -0.04 2.71 2.39 1i16A17 ASP 3 HB3 0.00 0.26 0.29 -0.04 2.70 3.21 1i16A17 LEU 4 H 0.00 0.00 -0.01 -0.55 8.37 7.82 1i16A17 LEU 4 HA 0.00 -0.05 0.27 -0.75 4.35 3.82 1i16A17 LEU 4 HB2 0.00 0.08 -0.59 -0.04 1.64 1.09 1i16A17 LEU 4 HB3 0.00 -0.02 -0.08 -0.04 1.64 1.51 1i16A17 LEU 4 HG 0.00 -0.03 -0.00 -0.04 1.64 1.57 1i16A17 LEU 4 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 1i16A17 LEU 4 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1i16A17 ASN 5 H 0.00 0.03 0.04 -0.55 8.53 8.05 1i16A17 ASN 5 HA 0.00 0.13 0.48 -0.75 4.76 4.62 1i16A17 ASN 5 HB2 0.00 -0.07 0.16 -0.04 2.88 2.93 1i16A17 ASN 5 HB3 0.00 -0.02 0.03 -0.04 2.79 2.76 1i16A17 ASN 5 HD21 0.00 -0.02 0.03 -0.04 7.03 6.99 1i16A17 ASN 5 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 1i16A17 SER 6 H 0.00 0.03 -0.06 -0.55 8.46 7.88 1i16A17 SER 6 HA 0.00 0.14 0.24 -0.75 4.49 4.12 1i16A17 SER 6 HB2 0.00 0.16 0.20 -0.04 3.95 4.27 1i16A17 SER 6 HB3 0.00 -0.08 -0.48 -0.04 3.93 3.33 1i16A17 SER 7 H 0.00 0.09 0.05 -0.55 8.46 8.06 1i16A17 SER 7 HA 0.00 -0.03 0.35 -0.75 4.49 4.06 1i16A17 SER 7 HB2 0.00 -0.14 -0.43 -0.04 3.95 3.34 1i16A17 SER 7 HB3 0.00 0.15 0.41 -0.04 3.93 4.44 1i16A17 THR 8 H 0.00 -0.05 -0.08 -0.55 8.28 7.60 1i16A17 THR 8 HA 0.00 -0.06 0.37 -0.75 4.39 3.95 1i16A17 THR 8 HB 0.00 0.12 0.23 -0.04 4.32 4.63 1i16A17 THR 8 HG23 0.00 -0.02 0.03 -0.04 1.22 1.18 1i16A17 ASP 9 H 0.00 0.13 0.14 -0.55 8.40 8.13 1i16A17 ASP 9 HA 0.00 0.24 0.77 -0.75 4.63 4.88 1i16A17 ASP 9 HB2 0.00 -0.06 -0.17 -0.04 2.71 2.44 1i16A17 ASP 9 HB3 0.00 0.03 -0.07 -0.04 2.70 2.62 1i16A17 SER 10 H 0.00 0.19 -0.04 -0.55 8.46 8.06 1i16A17 SER 10 HA 0.00 0.07 0.33 -0.75 4.49 4.14 1i16A17 SER 10 HB2 0.00 -0.10 0.08 -0.04 3.95 3.89 1i16A17 SER 10 HB3 0.00 0.12 0.29 -0.04 3.93 4.30 1i16A17 ALA 11 H 0.00 0.14 0.04 -0.55 8.40 8.04 1i16A17 ALA 11 HA 0.00 -0.00 0.32 -0.75 4.34 3.90 1i16A17 ALA 11 HB3 0.00 0.06 0.08 -0.04 1.41 1.51 1i16A17 ALA 12 H 0.00 0.05 -0.18 -0.55 8.40 7.72 1i16A17 ALA 12 HA 0.00 0.21 0.83 -0.75 4.34 4.63 1i16A17 ALA 12 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.34 1i16A17 SER 13 H 0.00 0.19 0.01 -0.55 8.46 8.11 1i16A17 SER 13 HA 0.00 0.14 0.90 -0.75 4.49 4.78 1i16A17 SER 13 HB2 0.00 -0.02 0.02 -0.04 3.95 3.91 1i16A17 SER 13 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 1i16A17 ALA 14 H 0.00 0.07 0.12 -0.55 8.40 8.04 1i16A17 ALA 14 HA 0.00 0.00 0.32 -0.75 4.34 3.90 1i16A17 ALA 14 HB3 0.00 -0.01 -0.08 -0.04 1.41 1.28 1i16A17 SER 15 H 0.00 -0.05 0.12 -0.55 8.46 7.98 1i16A17 SER 15 HA 0.00 0.28 0.82 -0.75 4.49 4.84 1i16A17 SER 15 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1i16A17 SER 15 HB3 0.00 0.09 0.03 -0.04 3.93 4.01 1i16A17 ALA 16 H 0.00 -0.13 0.07 -0.55 8.40 7.79 1i16A17 ALA 16 HA 0.00 0.20 0.45 -0.75 4.34 4.23 1i16A17 ALA 16 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 1i16A17 ALA 17 H 0.00 0.05 0.06 -0.55 8.40 7.96 1i16A17 ALA 17 HA 0.00 0.24 0.65 -0.75 4.34 4.48 1i16A17 ALA 17 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 1i16A17 SER 18 H 0.00 0.04 0.05 -0.55 8.46 8.00 1i16A17 SER 18 HA 0.00 0.02 0.34 -0.75 4.49 4.09 1i16A17 SER 18 HB2 0.00 0.08 0.19 -0.04 3.95 4.18 1i16A17 SER 18 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 1i16A17 ASP 19 H 0.00 -0.07 -0.11 -0.55 8.40 7.67 1i16A17 ASP 19 HA 0.00 -0.02 0.23 -0.75 4.63 4.09 1i16A17 ASP 19 HB2 0.00 0.08 -0.44 -0.04 2.71 2.32 1i16A17 ASP 19 HB3 0.00 0.07 0.19 -0.04 2.70 2.92 1i16A17 VAL 20 H 0.00 -0.19 -0.55 -0.55 8.24 6.95 1i16A17 VAL 20 HA 0.00 -0.01 0.32 -0.75 4.13 3.68 1i16A17 VAL 20 HB 0.00 0.00 0.04 -0.04 2.12 2.12 1i16A17 VAL 20 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.87 1i16A17 VAL 20 HG23 0.00 -0.02 -0.30 -0.04 0.95 0.59 1i16A17 SER 21 H 0.00 0.19 0.01 -0.55 8.46 8.12 1i16A17 SER 21 HA 0.00 0.17 0.95 -0.75 4.49 4.85 1i16A17 SER 21 HB2 0.00 -0.10 0.05 -0.04 3.95 3.86 1i16A17 SER 21 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 1i16A17 VAL 22 H 0.00 0.23 -0.00 -0.55 8.24 7.92 1i16A17 VAL 22 HA 0.00 0.17 0.92 -0.75 4.13 4.47 1i16A17 VAL 22 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 1i16A17 VAL 22 HG13 0.00 0.03 -0.08 -0.04 0.97 0.88 1i16A17 VAL 22 HG23 0.00 0.01 -0.34 -0.04 0.95 0.58 1i16A17 GLU 23 H 0.00 0.16 0.03 -0.55 8.60 8.24 1i16A17 GLU 23 HA 0.00 -0.00 0.43 -0.75 4.29 3.97 1i16A17 GLU 23 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 1i16A17 GLU 23 HB3 0.00 -0.02 -0.13 -0.04 1.99 1.80 1i16A17 GLU 23 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1i16A17 GLU 23 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 1i16A17 SER 24 H 0.00 0.06 0.14 -0.55 8.46 8.12 1i16A17 SER 24 HA 0.00 0.14 0.39 -0.75 4.49 4.27 1i16A17 SER 24 HB2 -0.00 -0.16 0.21 -0.04 3.95 3.95 1i16A17 SER 24 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 1i16A17 THR 25 H -0.00 0.05 0.02 -0.55 8.28 7.80 1i16A17 THR 25 HA -0.00 -0.01 0.23 -0.75 4.39 3.86 1i16A17 THR 25 HB 0.00 0.01 0.22 -0.04 4.32 4.51 1i16A17 THR 25 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1i16A17 ALA 26 H -0.00 0.09 -0.17 -0.55 8.40 7.77 1i16A17 ALA 26 HA -0.00 0.15 0.79 -0.75 4.34 4.53 1i16A17 ALA 26 HB3 -0.00 0.00 -0.03 -0.04 1.41 1.34 1i16A17 GLU 27 H -0.00 0.16 -0.19 -0.55 8.60 8.02 1i16A17 GLU 27 HA -0.00 -0.02 0.32 -0.75 4.29 3.84 1i16A17 GLU 27 HB2 -0.00 -0.02 -0.15 -0.04 2.09 1.89 1i16A17 GLU 27 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.03 1i16A17 GLU 27 HG2 -0.00 -0.08 0.08 -0.04 2.34 2.30 1i16A17 GLU 27 HG3 -0.00 0.02 0.09 -0.04 2.34 2.41 1i16A17 ALA 28 H -0.00 0.19 0.17 -0.55 8.40 8.21 1i16A17 ALA 28 HA -0.00 -0.00 0.38 -0.75 4.34 3.96 1i16A17 ALA 28 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1i16A17 THR 29 H -0.00 1.02 0.28 -0.55 8.28 9.03 1i16A17 THR 29 HA -0.00 0.13 0.98 -0.75 4.39 4.74 1i16A17 THR 29 HB -0.00 0.06 -0.04 -0.04 4.32 4.29 1i16A17 THR 29 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1i16A17 VAL 30 H -0.00 0.13 0.18 -0.55 8.24 8.00 1i16A17 VAL 30 HA -0.00 0.34 1.13 -0.75 4.13 4.85 1i16A17 VAL 30 HB -0.00 -0.05 0.09 -0.04 2.12 2.12 1i16A17 VAL 30 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 1i16A17 VAL 30 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.76 1i16A17 CYS 31 H -0.00 0.56 0.18 -0.55 8.50 8.69 1i16A17 CYS 31 HA -0.01 0.17 0.84 -0.75 4.58 4.83 1i16A17 CYS 31 HB2 -0.01 -0.00 -0.18 -0.04 2.97 2.74 1i16A17 CYS 31 HB3 -0.01 -0.08 0.12 -0.04 2.97 2.96 1i16A17 THR 32 H -0.01 0.14 0.03 -0.55 8.28 7.89 1i16A17 THR 32 HA -0.01 0.25 0.80 -0.75 4.39 4.68 1i16A17 THR 32 HB -0.01 0.00 0.16 -0.04 4.32 4.44 1i16A17 THR 32 HG23 -0.00 0.06 0.02 -0.04 1.22 1.25 1i16A17 VAL 33 H -0.02 0.51 0.44 -0.55 8.24 8.62 1i16A17 VAL 33 HA -0.02 0.17 0.89 -0.75 4.13 4.41 1i16A17 VAL 33 HB -0.05 0.04 -0.01 -0.04 2.12 2.06 1i16A17 VAL 33 HG13 -0.03 0.03 0.03 -0.04 0.97 0.97 1i16A17 VAL 33 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.66 1i16A17 THR 34 H -0.04 0.16 0.21 -0.55 8.28 8.06 1i16A17 THR 34 HA -0.05 0.37 1.17 -0.75 4.39 5.12 1i16A17 THR 34 HB -0.03 -0.11 -0.10 -0.04 4.32 4.03 1i16A17 THR 34 HG23 -0.02 0.01 -0.38 -0.04 1.22 0.79 1i16A17 LEU 35 H -0.09 1.02 0.32 -0.55 8.37 9.08 1i16A17 LEU 35 HA -0.09 0.20 0.81 -0.75 4.35 4.50 1i16A17 LEU 35 HB2 -0.23 -0.03 0.16 -0.04 1.64 1.50 1i16A17 LEU 35 HB3 -0.18 0.01 0.21 -0.04 1.64 1.64 1i16A17 LEU 35 HG -0.50 -0.02 -0.00 -0.04 1.64 1.07 1i16A17 LEU 35 HD13 -0.15 -0.01 -0.08 -0.04 0.93 0.65 1i16A17 LEU 35 HD23 -0.16 0.14 -0.37 -0.04 0.89 0.47 1i16A17 GLU 36 H -0.04 0.10 -0.26 -0.55 8.60 7.85 1i16A17 GLU 36 HA -0.02 0.04 0.31 -0.75 4.29 3.87 1i16A17 GLU 36 HB2 -0.01 0.06 -0.09 -0.04 2.09 2.01 1i16A17 GLU 36 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.89 1i16A17 GLU 36 HG2 -0.02 -0.13 -0.07 -0.04 2.34 2.08 1i16A17 GLU 36 HG3 -0.02 0.05 -0.12 -0.04 2.34 2.21 1i16A17 LYS 37 H -0.01 0.78 0.38 -0.55 8.42 9.02 1i16A17 LYS 37 HA 0.01 -0.03 0.77 -0.75 4.32 4.32 1i16A17 LYS 37 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 1i16A17 LYS 37 HB3 0.01 -0.12 0.30 -0.04 1.79 1.93 1i16A17 LYS 37 HG2 0.01 0.03 -0.35 -0.04 1.46 1.11 1i16A17 LYS 37 HG3 0.03 -0.33 0.03 -0.04 1.46 1.15 1i16A17 LYS 37 HD2 0.02 -0.09 -0.08 -0.04 1.69 1.50 1i16A17 LYS 37 HD3 0.00 0.32 -0.03 -0.04 1.68 1.93 1i16A17 LYS 37 HE2 -0.02 0.22 -0.39 -0.04 2.99 2.76 1i16A17 LYS 37 HE3 -0.00 -0.16 -0.19 -0.04 2.99 2.59 1i16A17 MET 38 H 0.02 0.00 0.22 -0.55 8.47 8.17 1i16A17 MET 38 HA 0.01 0.27 0.89 -0.75 4.52 4.93 1i16A17 MET 38 HB2 0.02 -0.06 0.09 -0.04 2.15 2.17 1i16A17 MET 38 HB3 0.01 0.03 -0.03 -0.04 2.03 2.00 1i16A17 MET 38 HG2 0.00 0.09 -0.26 -0.04 2.63 2.43 1i16A17 MET 38 HG3 0.01 0.07 -0.21 -0.04 2.56 2.39 1i16A17 MET 38 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 1i16A17 SER 39 H 0.03 -0.02 0.14 -0.55 8.46 8.07 1i16A17 SER 39 HA 0.02 0.11 0.39 -0.75 4.49 4.26 1i16A17 SER 39 HB2 0.02 0.01 -0.43 -0.04 3.95 3.51 1i16A17 SER 39 HB3 0.02 -0.01 0.19 -0.04 3.93 4.10 1i16A17 ALA 40 H 0.06 -0.02 0.19 -0.55 8.40 8.08 1i16A17 ALA 40 HA 0.11 0.27 0.69 -0.75 4.34 4.66 1i16A17 ALA 40 HB3 0.12 0.02 0.07 -0.04 1.41 1.57 1i16A17 GLY 41 H 0.08 0.11 0.09 -0.55 8.43 8.16 1i16A17 GLY 41 HA2 0.08 0.11 0.34 -0.51 4.01 4.03 1i16A17 GLY 41 HA3 0.20 0.13 0.39 -0.51 4.01 4.22 1i16A17 LEU 42 H 0.12 -0.04 -0.13 -0.55 8.37 7.77 1i16A17 LEU 42 HA 0.02 0.13 0.29 -0.75 4.35 4.04 1i16A17 LEU 42 HB2 0.13 0.02 0.14 -0.04 1.64 1.88 1i16A17 LEU 42 HB3 -0.20 0.02 0.13 -0.04 1.64 1.54 1i16A17 LEU 42 HG 0.60 0.09 -0.85 -0.04 1.64 1.44 1i16A17 LEU 42 HD13 0.40 -0.01 -0.12 -0.04 0.93 1.15 1i16A17 LEU 42 HD23 0.08 0.01 -0.02 -0.04 0.89 0.93 1i16A17 GLY 43 H 0.20 0.55 -0.89 -0.55 8.43 7.75 1i16A17 GLY 43 HA2 0.31 0.06 0.37 -0.51 4.01 4.24 1i16A17 GLY 43 HA3 0.08 -0.11 0.42 -0.51 4.01 3.89 1i16A17 PHE 44 H 0.25 0.32 -0.61 -0.55 8.34 7.75 1i16A17 PHE 44 HA -0.80 0.21 1.08 -0.75 4.62 4.36 1i16A17 PHE 44 HB2 -0.33 -0.11 0.04 -0.04 3.15 2.70 1i16A17 PHE 44 HB3 -0.26 0.15 -0.12 -0.04 3.06 2.80 1i16A17 PHE 44 HD2 -0.17 0.03 0.01 -0.04 7.28 7.11 1i16A17 PHE 44 HE2 0.10 -0.04 -0.13 -0.04 7.38 7.27 1i16A17 PHE 44 HZ -0.02 -0.05 -0.16 -0.04 7.32 7.06 1i16A17 SER 45 H -0.68 0.26 0.18 -0.55 8.46 7.68 1i16A17 SER 45 HA -2.21 0.18 0.89 -0.75 4.49 2.60 1i16A17 SER 45 HB2 -0.44 -0.08 -0.00 -0.04 3.95 3.39 1i16A17 SER 45 HB3 -0.50 0.04 0.10 -0.04 3.93 3.53 1i16A17 LEU 46 H -1.41 0.17 0.17 -0.55 8.37 6.75 1i16A17 LEU 46 HA -0.50 0.23 0.88 -0.75 4.35 4.21 1i16A17 LEU 46 HB2 -0.47 -0.04 0.08 -0.04 1.64 1.17 1i16A17 LEU 46 HB3 -0.24 0.01 -0.07 -0.04 1.64 1.30 1i16A17 LEU 46 HG -0.30 -0.00 -0.25 -0.04 1.64 1.04 1i16A17 LEU 46 HD13 -1.32 0.02 -0.43 -0.04 0.93 -0.84 1i16A17 LEU 46 HD23 -0.08 0.01 -0.19 -0.04 0.89 0.59 1i16A17 GLU 47 H -0.19 0.98 0.50 -0.55 8.60 9.34 1i16A17 GLU 47 HA -0.09 0.14 0.85 -0.75 4.29 4.43 1i16A17 GLU 47 HB2 -0.11 -0.02 0.01 -0.04 2.09 1.93 1i16A17 GLU 47 HB3 -0.05 0.03 0.01 -0.04 1.99 1.94 1i16A17 GLU 47 HG2 -0.16 0.12 -0.28 -0.04 2.34 1.98 1i16A17 GLU 47 HG3 -0.09 -0.03 -0.07 -0.04 2.34 2.12 1i16A17 GLY 48 H 0.02 0.19 0.13 -0.55 8.43 8.23 1i16A17 GLY 48 HA2 0.01 0.00 0.33 -0.51 4.01 3.85 1i16A17 GLY 48 HA3 -0.00 0.52 0.92 -0.51 4.01 4.93 1i16A17 GLY 49 H 0.02 0.47 -0.21 -0.55 8.43 8.16 1i16A17 GLY 49 HA2 0.08 -0.02 0.43 -0.51 4.01 3.99 1i16A17 GLY 49 HA3 0.03 0.03 0.34 -0.51 4.01 3.90 1i16A17 LYS 50 H 0.00 0.10 0.14 -0.55 8.42 8.11 1i16A17 LYS 50 HA 0.01 0.10 0.73 -0.75 4.32 4.41 1i16A17 LYS 50 HB2 0.01 0.15 0.23 -0.04 1.87 2.21 1i16A17 LYS 50 HB3 -0.00 -0.10 0.24 -0.04 1.79 1.88 1i16A17 LYS 50 HG2 -0.03 0.03 0.07 -0.04 1.46 1.49 1i16A17 LYS 50 HG3 -0.08 -0.18 0.12 -0.04 1.46 1.28 1i16A17 LYS 50 HD2 -0.03 0.02 -0.47 -0.04 1.69 1.18 1i16A17 LYS 50 HD3 -0.01 0.26 0.02 -0.04 1.68 1.91 1i16A17 LYS 50 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 1i16A17 LYS 50 HE3 -0.07 -0.23 -0.07 -0.04 2.99 2.57 1i16A17 GLY 51 H -0.01 0.11 0.18 -0.55 8.43 8.17 1i16A17 GLY 51 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 1i16A17 GLY 51 HA3 -0.03 -0.05 0.32 -0.51 4.01 3.75 1i16A17 SER 52 H -0.06 0.14 0.02 -0.55 8.46 8.01 1i16A17 SER 52 HA -0.09 -0.10 0.47 -0.75 4.49 4.02 1i16A17 SER 52 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 1i16A17 SER 52 HB3 -0.04 0.38 -0.00 -0.04 3.93 4.23 1i16A17 LEU 53 H -0.22 0.33 0.07 -0.55 8.37 8.00 1i16A17 LEU 53 HA -0.11 0.09 0.41 -0.75 4.35 3.99 1i16A17 LEU 53 HB2 -0.28 0.02 0.16 -0.04 1.64 1.50 1i16A17 LEU 53 HB3 -0.87 -0.01 0.04 -0.04 1.64 0.75 1i16A17 LEU 53 HG -0.01 -0.00 0.03 -0.04 1.64 1.61 1i16A17 LEU 53 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 1i16A17 LEU 53 HD23 -0.04 0.00 0.04 -0.04 0.89 0.85 1i16A17 HIS 54 H -0.74 -0.04 -0.14 -0.55 8.41 6.95 1i16A17 HIS 54 HA -0.00 0.27 0.78 -0.75 4.63 4.93 1i16A17 HIS 54 HB2 -0.00 0.01 0.13 -0.04 3.26 3.36 1i16A17 HIS 54 HB3 -0.00 0.07 0.01 -0.04 3.20 3.24 1i16A17 HIS 54 HD2 -0.01 0.02 -0.14 -0.04 6.97 6.79 1i16A17 HIS 54 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 1i16A17 GLY 55 H -0.10 -0.06 -0.33 -0.55 8.43 7.39 1i16A17 GLY 55 HA2 0.03 0.19 0.54 -0.51 4.01 4.27 1i16A17 GLY 55 HA3 0.04 -0.04 0.31 -0.51 4.01 3.82 1i16A17 ASP 56 H -0.00 0.13 -0.04 -0.55 8.40 7.95 1i16A17 ASP 56 HA -0.02 0.09 0.59 -0.75 4.63 4.54 1i16A17 ASP 56 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.74 1i16A17 ASP 56 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 1i16A17 LYS 57 H -0.03 0.57 0.25 -0.55 8.42 8.66 1i16A17 LYS 57 HA -0.00 0.21 0.89 -0.75 4.32 4.66 1i16A17 LYS 57 HB2 0.00 -0.37 -0.17 -0.04 1.87 1.28 1i16A17 LYS 57 HB3 0.00 0.05 -0.12 -0.04 1.79 1.69 1i16A17 LYS 57 HG2 -0.06 0.45 -0.39 -0.04 1.46 1.43 1i16A17 LYS 57 HG3 -0.04 -0.22 -0.03 -0.04 1.46 1.13 1i16A17 LYS 57 HD2 -0.00 0.07 -0.11 -0.04 1.69 1.61 1i16A17 LYS 57 HD3 -0.02 -0.25 -0.31 -0.04 1.68 1.06 1i16A17 LYS 57 HE2 -0.08 -0.01 -0.08 -0.04 2.99 2.78 1i16A17 LYS 57 HE3 -0.18 -0.08 -0.07 -0.04 2.99 2.62 1i16A17 PRO 58 HA -0.01 0.01 0.54 -0.51 4.44 4.46 1i16A17 PRO 58 HB2 -0.01 0.13 -0.07 -0.04 2.28 2.29 1i16A17 PRO 58 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.99 1i16A17 PRO 58 HG2 -0.01 0.06 -0.04 -0.04 2.03 2.00 1i16A17 PRO 58 HG3 -0.01 0.04 -0.04 -0.04 2.03 1.98 1i16A17 PRO 58 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 1i16A17 PRO 58 HD3 -0.01 0.18 -0.46 -0.04 3.65 3.32 1i16A17 LEU 59 H -0.01 0.07 0.17 -0.55 8.37 8.06 1i16A17 LEU 59 HA -0.03 0.11 0.69 -0.75 4.35 4.37 1i16A17 LEU 59 HB2 -0.00 0.11 0.21 -0.04 1.64 1.92 1i16A17 LEU 59 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.58 1i16A17 LEU 59 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1i16A17 LEU 59 HD13 0.01 0.03 0.09 -0.04 0.93 1.02 1i16A17 LEU 59 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1i16A17 THR 60 H -0.09 0.33 0.34 -0.55 8.28 8.32 1i16A17 THR 60 HA -0.05 0.37 0.90 -0.75 4.39 4.85 1i16A17 THR 60 HB -0.05 -0.11 -0.11 -0.04 4.32 4.01 1i16A17 THR 60 HG23 -0.03 0.02 -0.43 -0.04 1.22 0.75 1i16A17 ILE 61 H -0.07 0.26 0.17 -0.55 8.25 8.06 1i16A17 ILE 61 HA -0.32 0.24 0.78 -0.75 4.18 4.13 1i16A17 ILE 61 HB -0.04 0.06 0.31 -0.04 1.89 2.18 1i16A17 ILE 61 HG12 -0.12 0.05 -0.11 -0.04 1.49 1.27 1i16A17 ILE 61 HG13 -0.00 -0.07 -0.03 -0.04 1.21 1.07 1i16A17 ILE 61 HG23 -0.10 -0.00 -0.18 -0.04 0.93 0.62 1i16A17 ILE 61 HD13 0.20 0.04 0.03 -0.04 0.88 1.11 1i16A17 ASN 62 H -0.26 0.44 0.33 -0.55 8.53 8.49 1i16A17 ASN 62 HA -0.07 0.14 0.84 -0.75 4.76 4.91 1i16A17 ASN 62 HB2 -0.07 0.02 -0.08 -0.04 2.88 2.72 1i16A17 ASN 62 HB3 -0.08 0.01 -0.00 -0.04 2.79 2.67 1i16A17 ASN 62 HD21 -0.09 0.02 -0.09 -0.04 7.03 6.83 1i16A17 ASN 62 HD22 -0.20 0.03 -0.19 -0.04 7.74 7.34 1i16A17 ARG 63 H -0.18 0.14 0.12 -0.55 8.46 7.99 1i16A17 ARG 63 HA 0.03 0.22 0.99 -0.75 4.34 4.84 1i16A17 ARG 63 HB2 0.02 -0.07 0.06 -0.04 1.90 1.87 1i16A17 ARG 63 HB3 0.36 0.04 0.02 -0.04 1.80 2.19 1i16A17 ARG 63 HG2 0.12 0.06 0.01 -0.04 1.67 1.82 1i16A17 ARG 63 HG3 0.04 0.04 -0.11 -0.04 1.67 1.59 1i16A17 ARG 63 HD2 0.06 -0.04 -0.04 -0.04 3.22 3.16 1i16A17 ARG 63 HD3 0.08 0.02 -0.04 -0.04 3.22 3.24 1i16A17 ILE 64 H 0.02 0.19 0.05 -0.55 8.25 7.96 1i16A17 ILE 64 HA -0.32 0.21 1.00 -0.75 4.18 4.31 1i16A17 ILE 64 HB 0.01 -0.00 -0.03 -0.04 1.89 1.83 1i16A17 ILE 64 HG12 -0.07 -0.02 -0.23 -0.04 1.49 1.13 1i16A17 ILE 64 HG13 -0.03 0.00 -0.24 -0.04 1.21 0.90 1i16A17 ILE 64 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.61 1i16A17 ILE 64 HD13 0.03 0.02 -0.15 -0.04 0.88 0.73 1i16A17 PHE 65 H -0.29 0.88 0.40 -0.55 8.34 8.78 1i16A17 PHE 65 HA 0.02 0.14 0.91 -0.75 4.62 4.94 1i16A17 PHE 65 HB2 0.06 -0.08 0.26 -0.04 3.15 3.34 1i16A17 PHE 65 HB3 0.04 -0.05 0.07 -0.04 3.06 3.08 1i16A17 PHE 65 HD2 0.06 0.04 -0.51 -0.04 7.28 6.83 1i16A17 PHE 65 HE2 0.06 -0.06 -0.19 -0.04 7.38 7.15 1i16A17 PHE 65 HZ 0.04 -0.06 -0.13 -0.04 7.32 7.12 1i16A17 LYS 66 H 0.11 0.25 0.18 -0.55 8.42 8.39 1i16A17 LYS 66 HA 0.06 0.07 0.71 -0.75 4.32 4.41 1i16A17 LYS 66 HB2 0.09 0.06 -0.12 -0.04 1.87 1.85 1i16A17 LYS 66 HB3 0.09 -0.04 0.02 -0.04 1.79 1.83 1i16A17 LYS 66 HG2 0.03 0.21 -0.35 -0.04 1.46 1.31 1i16A17 LYS 66 HG3 0.03 -0.11 -0.12 -0.04 1.46 1.22 1i16A17 LYS 66 HD2 0.03 0.00 -0.09 -0.04 1.69 1.59 1i16A17 LYS 66 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1i16A17 LYS 66 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.93 1i16A17 LYS 66 HE3 0.03 0.01 -0.06 -0.04 2.99 2.94 1i16A17 GLY 67 H 0.01 0.08 -0.04 -0.55 8.43 7.94 1i16A17 GLY 67 HA2 -0.05 0.25 0.59 -0.51 4.01 4.29 1i16A17 GLY 67 HA3 -0.02 -0.19 0.29 -0.51 4.01 3.57 1i16A17 ALA 68 H -0.02 -0.10 0.08 -0.55 8.40 7.81 1i16A17 ALA 68 HA -0.01 -0.03 0.29 -0.75 4.34 3.83 1i16A17 ALA 68 HB3 -0.00 0.01 -0.17 -0.04 1.41 1.21 1i16A17 ALA 69 H -0.02 0.28 0.03 -0.55 8.40 8.14 1i16A17 ALA 69 HA -0.04 0.20 0.51 -0.75 4.34 4.27 1i16A17 ALA 69 HB3 -0.03 0.07 0.17 -0.04 1.41 1.58 1i16A17 SER 70 H -0.02 0.13 0.16 -0.55 8.46 8.19 1i16A17 SER 70 HA -0.01 0.15 0.40 -0.75 4.49 4.28 1i16A17 SER 70 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.92 1i16A17 SER 70 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 1i16A17 GLU 71 H -0.01 -0.08 -0.33 -0.55 8.60 7.63 1i16A17 GLU 71 HA -0.01 0.09 0.27 -0.75 4.29 3.89 1i16A17 GLU 71 HB2 -0.01 -0.07 -0.42 -0.04 2.09 1.55 1i16A17 GLU 71 HB3 -0.01 -0.02 0.19 -0.04 1.99 2.11 1i16A17 GLU 71 HG2 -0.01 -0.07 0.16 -0.04 2.34 2.38 1i16A17 GLU 71 HG3 -0.01 0.31 0.25 -0.04 2.34 2.85 1i16A17 GLN 72 H -0.01 0.12 -0.09 -0.55 8.47 7.94 1i16A17 GLN 72 HA -0.01 0.23 0.80 -0.75 4.36 4.63 1i16A17 GLN 72 HB2 -0.02 0.02 0.16 -0.04 2.15 2.27 1i16A17 GLN 72 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 1i16A17 GLN 72 HG2 -0.01 0.22 -0.63 -0.04 2.40 1.93 1i16A17 GLN 72 HG3 -0.02 -0.24 -0.10 -0.04 2.39 1.99 1i16A17 GLN 72 HE21 -0.02 -0.09 0.15 -0.04 6.97 6.96 1i16A17 GLN 72 HE22 -0.02 0.07 0.10 -0.04 7.69 7.80 1i16A17 SER 73 H -0.01 0.10 -0.12 -0.55 8.46 7.89 1i16A17 SER 73 HA -0.01 0.03 0.30 -0.75 4.49 4.06 1i16A17 SER 73 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 1i16A17 SER 73 HB3 -0.01 -0.01 -0.19 -0.04 3.93 3.69 1i16A17 GLU 74 H -0.01 0.10 0.20 -0.55 8.60 8.34 1i16A17 GLU 74 HA -0.02 -0.17 0.51 -0.75 4.29 3.86 1i16A17 GLU 74 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 1i16A17 GLU 74 HB3 -0.01 0.02 0.17 -0.04 1.99 2.13 1i16A17 GLU 74 HG2 -0.01 0.04 0.21 -0.04 2.34 2.54 1i16A17 GLU 74 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 1i16A17 THR 75 H -0.03 -0.06 0.14 -0.55 8.28 7.78 1i16A17 THR 75 HA -0.03 0.26 0.82 -0.75 4.39 4.69 1i16A17 THR 75 HB -0.04 0.07 0.01 -0.04 4.32 4.31 1i16A17 THR 75 HG23 -0.05 -0.02 -0.13 -0.04 1.22 0.97 1i16A17 VAL 76 H -0.03 0.21 -0.11 -0.55 8.24 7.76 1i16A17 VAL 76 HA -0.05 0.17 0.66 -0.75 4.13 4.16 1i16A17 VAL 76 HB -0.02 0.03 -0.16 -0.04 2.12 1.93 1i16A17 VAL 76 HG13 -0.09 0.06 -0.08 -0.04 0.97 0.83 1i16A17 VAL 76 HG23 -0.03 -0.02 -0.18 -0.04 0.95 0.68 1i16A17 GLN 77 H 0.00 0.22 0.08 -0.55 8.47 8.23 1i16A17 GLN 77 HA -0.01 0.19 0.67 -0.75 4.36 4.46 1i16A17 GLN 77 HB2 -0.01 0.05 -0.12 -0.04 2.15 2.03 1i16A17 GLN 77 HB3 -0.01 0.09 -0.06 -0.04 2.02 2.01 1i16A17 GLN 77 HG2 0.00 -0.06 0.01 -0.04 2.40 2.31 1i16A17 GLN 77 HG3 -0.00 -0.03 -0.15 -0.04 2.39 2.17 1i16A17 GLN 77 HE21 -0.02 -0.01 -0.17 -0.04 6.97 6.73 1i16A17 GLN 77 HE22 -0.03 0.10 -0.51 -0.04 7.69 7.20 1i16A17 PRO 78 HA -0.02 0.13 0.54 -0.51 4.44 4.58 1i16A17 PRO 78 HB2 -0.01 0.08 0.00 -0.04 2.28 2.31 1i16A17 PRO 78 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 1i16A17 PRO 78 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 1i16A17 PRO 78 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 1i16A17 PRO 78 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 1i16A17 PRO 78 HD3 -0.00 0.15 0.13 -0.04 3.65 3.88 1i16A17 GLY 79 H -0.04 0.71 0.35 -0.55 8.43 8.90 1i16A17 GLY 79 HA2 -0.03 0.03 0.31 -0.51 4.01 3.80 1i16A17 GLY 79 HA3 -0.02 0.05 0.40 -0.51 4.01 3.93 1i16A17 ASP 80 H -0.02 0.09 -0.81 -0.55 8.40 7.11 1i16A17 ASP 80 HA -0.01 0.05 0.24 -0.75 4.63 4.17 1i16A17 ASP 80 HB2 0.00 -0.06 -0.13 -0.04 2.71 2.48 1i16A17 ASP 80 HB3 -0.00 0.01 -0.14 -0.04 2.70 2.53 1i16A17 GLU 81 H -0.01 0.14 0.01 -0.55 8.60 8.20 1i16A17 GLU 81 HA -0.01 0.50 0.85 -0.75 4.29 4.87 1i16A17 GLU 81 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 1i16A17 GLU 81 HB3 -0.00 -0.01 0.38 -0.04 1.99 2.32 1i16A17 GLU 81 HG2 -0.00 -0.12 -0.02 -0.04 2.34 2.15 1i16A17 GLU 81 HG3 -0.01 0.16 0.07 -0.04 2.34 2.53 1i16A17 ILE 82 H -0.01 0.32 -0.06 -0.55 8.25 7.94 1i16A17 ILE 82 HA 0.02 0.14 0.54 -0.75 4.18 4.14 1i16A17 ILE 82 HB 0.04 -0.01 -0.14 -0.04 1.89 1.74 1i16A17 ILE 82 HG12 0.14 0.01 -0.14 -0.04 1.49 1.45 1i16A17 ILE 82 HG13 0.03 -0.06 -0.26 -0.04 1.21 0.88 1i16A17 ILE 82 HG23 0.10 0.05 -0.17 -0.04 0.93 0.87 1i16A17 ILE 82 HD13 -0.07 -0.02 -0.20 -0.04 0.88 0.55 1i16A17 LEU 83 H 0.02 0.44 0.34 -0.55 8.37 8.63 1i16A17 LEU 83 HA 0.02 0.05 0.65 -0.75 4.35 4.31 1i16A17 LEU 83 HB2 0.02 -0.01 0.17 -0.04 1.64 1.78 1i16A17 LEU 83 HB3 0.01 -0.08 0.11 -0.04 1.64 1.64 1i16A17 LEU 83 HG 0.01 0.09 0.15 -0.04 1.64 1.85 1i16A17 LEU 83 HD13 0.01 0.04 0.07 -0.04 0.93 1.01 1i16A17 LEU 83 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1i16A17 GLN 84 H 0.04 0.15 0.20 -0.55 8.47 8.30 1i16A17 GLN 84 HA 0.06 0.06 1.00 -0.75 4.36 4.73 1i16A17 GLN 84 HB2 0.04 0.13 0.18 -0.04 2.15 2.46 1i16A17 GLN 84 HB3 0.03 -0.13 -0.05 -0.04 2.02 1.83 1i16A17 GLN 84 HG2 0.04 -0.09 -0.28 -0.04 2.40 2.03 1i16A17 GLN 84 HG3 0.04 0.08 -0.26 -0.04 2.39 2.20 1i16A17 GLN 84 HE21 0.02 -0.12 -0.01 -0.04 6.97 6.82 1i16A17 GLN 84 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 1i16A17 LEU 85 H 0.09 0.93 0.27 -0.55 8.37 9.12 1i16A17 LEU 85 HA 0.09 0.20 0.88 -0.75 4.35 4.76 1i16A17 LEU 85 HB2 0.26 0.01 -0.23 -0.04 1.64 1.64 1i16A17 LEU 85 HB3 0.24 -0.03 -0.06 -0.04 1.64 1.75 1i16A17 LEU 85 HG 0.18 -0.03 -0.50 -0.04 1.64 1.24 1i16A17 LEU 85 HD13 0.06 0.01 -0.16 -0.04 0.93 0.79 1i16A17 LEU 85 HD23 0.71 0.00 -0.15 -0.04 0.89 1.42 1i16A17 GLY 86 H 0.04 0.88 0.15 -0.55 8.43 8.96 1i16A17 GLY 86 HA2 0.02 -0.18 0.54 -0.51 4.01 3.88 1i16A17 GLY 86 HA3 0.04 -0.01 0.39 -0.51 4.01 3.92 1i16A17 GLY 87 H 0.05 0.12 0.25 -0.55 8.43 8.31 1i16A17 GLY 87 HA2 0.02 0.15 0.87 -0.51 4.01 4.54 1i16A17 GLY 87 HA3 0.02 0.01 0.40 -0.51 4.01 3.92 1i16A17 THR 88 H 0.05 0.27 -0.30 -0.55 8.28 7.75 1i16A17 THR 88 HA 0.04 0.10 0.54 -0.75 4.39 4.32 1i16A17 THR 88 HB 0.07 0.06 -0.35 -0.04 4.32 4.06 1i16A17 THR 88 HG23 0.14 -0.00 -0.20 -0.04 1.22 1.11 1i16A17 ALA 89 H 0.04 0.30 0.02 -0.55 8.40 8.21 1i16A17 ALA 89 HA 0.05 0.11 0.96 -0.75 4.34 4.70 1i16A17 ALA 89 HB3 0.03 0.02 -0.07 -0.04 1.41 1.34 1i16A17 MET 90 H 0.05 0.58 0.21 -0.55 8.47 8.76 1i16A17 MET 90 HA 0.05 0.06 0.35 -0.75 4.52 4.22 1i16A17 MET 90 HB2 0.05 0.10 0.09 -0.04 2.15 2.35 1i16A17 MET 90 HB3 0.03 -0.01 -0.03 -0.04 2.03 1.98 1i16A17 MET 90 HG2 0.06 -0.05 -0.37 -0.04 2.63 2.23 1i16A17 MET 90 HG3 0.07 0.02 -0.15 -0.04 2.56 2.46 1i16A17 MET 90 HE3 0.02 0.02 -0.37 -0.04 2.10 1.73 1i16A17 GLN 91 H 0.02 0.18 -0.03 -0.55 8.47 8.09 1i16A17 GLN 91 HA 0.01 -0.01 0.33 -0.75 4.36 3.94 1i16A17 GLN 91 HB2 0.01 -0.03 -0.00 -0.04 2.15 2.10 1i16A17 GLN 91 HB3 0.01 0.05 0.00 -0.04 2.02 2.04 1i16A17 GLN 91 HG2 0.01 0.02 0.04 -0.04 2.40 2.42 1i16A17 GLN 91 HG3 0.00 0.01 0.07 -0.04 2.39 2.43 1i16A17 GLN 91 HE21 -0.00 -0.01 0.07 -0.04 6.97 6.99 1i16A17 GLN 91 HE22 0.01 0.01 0.08 -0.04 7.69 7.75 1i16A17 GLY 92 H 0.02 0.09 -1.02 -0.55 8.43 6.97 1i16A17 GLY 92 HA2 0.01 0.17 0.92 -0.51 4.01 4.60 1i16A17 GLY 92 HA3 0.01 -0.06 0.30 -0.51 4.01 3.76 1i16A17 LEU 93 H 0.02 0.54 -0.13 -0.55 8.37 8.25 1i16A17 LEU 93 HA 0.03 0.03 0.44 -0.75 4.35 4.09 1i16A17 LEU 93 HB2 0.04 0.16 -0.25 -0.04 1.64 1.54 1i16A17 LEU 93 HB3 0.05 -0.14 0.12 -0.04 1.64 1.62 1i16A17 LEU 93 HG 0.03 -0.02 0.24 -0.04 1.64 1.85 1i16A17 LEU 93 HD13 0.03 0.04 0.05 -0.04 0.93 1.01 1i16A17 LEU 93 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.83 1i16A17 THR 94 H 0.05 0.11 0.17 -0.55 8.28 8.06 1i16A17 THR 94 HA 0.04 0.25 0.93 -0.75 4.39 4.85 1i16A17 THR 94 HB 0.07 -0.19 0.00 -0.04 4.32 4.16 1i16A17 THR 94 HG23 0.01 0.01 0.07 -0.04 1.22 1.28 1i16A17 ARG 95 H 0.08 0.14 -0.03 -0.55 8.46 8.10 1i16A17 ARG 95 HA 0.10 0.13 0.23 -0.75 4.34 4.04 1i16A17 ARG 95 HB2 0.11 -0.21 -0.20 -0.04 1.90 1.55 1i16A17 ARG 95 HB3 0.33 0.02 -0.07 -0.04 1.80 2.03 1i16A17 ARG 95 HG2 0.06 0.03 -0.16 -0.04 1.67 1.55 1i16A17 ARG 95 HG3 0.07 0.00 -0.60 -0.04 1.67 1.10 1i16A17 ARG 95 HD2 0.11 0.01 -0.29 -0.04 3.22 3.01 1i16A17 ARG 95 HD3 0.16 -0.02 -0.55 -0.04 3.22 2.77 1i16A17 PHE 96 H 0.42 0.08 -0.13 -0.55 8.34 8.15 1i16A17 PHE 96 HA 0.09 0.13 0.37 -0.75 4.62 4.45 1i16A17 PHE 96 HB2 0.04 -0.08 0.08 -0.04 3.15 3.15 1i16A17 PHE 96 HB3 0.04 0.08 -0.06 -0.04 3.06 3.08 1i16A17 PHE 96 HD2 0.03 -0.09 -0.05 -0.04 7.28 7.13 1i16A17 PHE 96 HE2 0.02 0.04 -0.00 -0.04 7.38 7.40 1i16A17 PHE 96 HZ 0.02 0.03 0.01 -0.04 7.32 7.35 1i16A17 GLU 97 H 0.19 -0.00 -0.25 -0.55 8.60 7.99 1i16A17 GLU 97 HA 0.09 0.07 0.32 -0.75 4.29 4.02 1i16A17 GLU 97 HB2 0.08 -0.06 0.13 -0.04 2.09 2.20 1i16A17 GLU 97 HB3 0.06 0.09 0.06 -0.04 1.99 2.15 1i16A17 GLU 97 HG2 0.08 0.06 0.04 -0.04 2.34 2.48 1i16A17 GLU 97 HG3 0.08 -0.12 0.07 -0.04 2.34 2.33 1i16A17 ALA 98 H 0.12 0.46 -0.41 -0.55 8.40 8.02 1i16A17 ALA 98 HA 0.10 -0.03 0.25 -0.75 4.34 3.89 1i16A17 ALA 98 HB3 0.11 0.05 0.02 -0.04 1.41 1.55 1i16A17 TRP 99 H 0.23 0.36 -0.01 -0.55 7.97 8.00 1i16A17 TRP 99 HA -0.05 -0.01 0.36 -0.75 4.62 4.16 1i16A17 TRP 99 HB2 -0.15 -0.04 0.16 -0.04 3.23 3.16 1i16A17 TRP 99 HB3 -0.15 0.08 0.08 -0.04 3.23 3.19 1i16A17 TRP 99 HD1 -0.16 0.02 0.03 -0.04 7.22 7.06 1i16A17 TRP 99 HE1 -0.06 0.02 0.05 -0.04 10.20 10.17 1i16A17 TRP 99 HE3 -0.05 -0.03 0.02 -0.04 7.59 7.49 1i16A17 TRP 99 HZ2 0.00 0.01 0.12 -0.04 7.44 7.54 1i16A17 TRP 99 HZ3 0.35 -0.07 -0.07 -0.04 7.13 7.30 1i16A17 TRP 99 HH2 0.27 0.09 -0.01 -0.04 7.19 7.51 1i16A17 ASN 100 H 0.07 0.33 -0.75 -0.55 8.53 7.64 1i16A17 ASN 100 HA -0.23 0.05 0.57 -0.75 4.76 4.39 1i16A17 ASN 100 HB2 0.02 0.09 0.18 -0.04 2.88 3.12 1i16A17 ASN 100 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.66 1i16A17 ASN 100 HD21 0.11 -0.03 -0.52 -0.04 7.03 6.54 1i16A17 ASN 100 HD22 0.08 -0.09 -0.13 -0.04 7.74 7.55 1i16A17 ILE 101 H 0.01 0.69 0.18 -0.55 8.25 8.58 1i16A17 ILE 101 HA -0.03 0.01 0.37 -0.75 4.18 3.77 1i16A17 ILE 101 HB 0.04 0.03 0.17 -0.04 1.89 2.08 1i16A17 ILE 101 HG12 0.02 -0.02 0.05 -0.04 1.49 1.50 1i16A17 ILE 101 HG13 0.01 -0.05 0.09 -0.04 1.21 1.22 1i16A17 ILE 101 HG23 0.01 -0.00 0.01 -0.04 0.93 0.91 1i16A17 ILE 101 HD13 0.05 -0.05 -0.16 -0.04 0.88 0.69 1i16A17 ILE 102 H -0.02 0.33 -0.35 -0.55 8.25 7.66 1i16A17 ILE 102 HA -0.01 0.03 0.36 -0.75 4.18 3.81 1i16A17 ILE 102 HB -0.07 0.08 0.06 -0.04 1.89 1.92 1i16A17 ILE 102 HG12 0.23 -0.07 -0.14 -0.04 1.49 1.47 1i16A17 ILE 102 HG13 0.11 0.01 -0.14 -0.04 1.21 1.15 1i16A17 ILE 102 HG23 0.11 -0.00 -0.24 -0.04 0.93 0.76 1i16A17 ILE 102 HD13 0.43 0.08 -0.14 -0.04 0.88 1.21 1i16A17 LYS 103 H -0.49 0.32 -0.10 -0.55 8.42 7.59 1i16A17 LYS 103 HA -0.32 -0.08 0.35 -0.75 4.32 3.51 1i16A17 LYS 103 HB2 -0.33 0.16 0.13 -0.04 1.87 1.79 1i16A17 LYS 103 HB3 -0.27 -0.06 0.07 -0.04 1.79 1.48 1i16A17 LYS 103 HG2 -1.11 -0.10 0.15 -0.04 1.46 0.35 1i16A17 LYS 103 HG3 -1.02 0.26 0.21 -0.04 1.46 0.86 1i16A17 LYS 103 HD2 -0.54 -0.03 0.04 -0.04 1.69 1.12 1i16A17 LYS 103 HD3 -0.31 -0.02 0.04 -0.04 1.68 1.35 1i16A17 LYS 103 HE2 -0.13 -0.02 0.02 -0.04 2.99 2.82 1i16A17 LYS 103 HE3 -0.25 0.03 0.09 -0.04 2.99 2.82 1i16A17 ALA 104 H -0.14 0.21 -1.05 -0.55 8.40 6.87 1i16A17 ALA 104 HA -0.07 0.01 0.59 -0.75 4.34 4.12 1i16A17 ALA 104 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 1i16A17 LEU 105 H -0.07 1.13 -0.02 -0.55 8.37 8.87 1i16A17 LEU 105 HA -0.02 0.04 0.66 -0.75 4.35 4.28 1i16A17 LEU 105 HB2 -0.00 -0.12 0.18 -0.04 1.64 1.66 1i16A17 LEU 105 HB3 -0.01 0.01 0.24 -0.04 1.64 1.84 1i16A17 LEU 105 HG -0.01 0.33 -0.37 -0.04 1.64 1.54 1i16A17 LEU 105 HD13 0.01 -0.09 -0.03 -0.04 0.93 0.79 1i16A17 LEU 105 HD23 -0.01 -0.09 -0.03 -0.04 0.89 0.71 1i16A17 PRO 106 HA -0.01 0.15 0.47 -0.51 4.44 4.53 1i16A17 PRO 106 HB2 -0.00 0.02 -0.05 -0.04 2.28 2.20 1i16A17 PRO 106 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1i16A17 PRO 106 HG2 -0.00 -0.02 -0.05 -0.04 2.03 1.91 1i16A17 PRO 106 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 1i16A17 PRO 106 HD2 -0.00 0.03 0.17 -0.04 3.68 3.83 1i16A17 PRO 106 HD3 -0.01 0.17 0.23 -0.04 3.65 4.00 1i16A17 ASP 107 H -0.01 0.13 0.09 -0.55 8.40 8.06 1i16A17 ASP 107 HA 0.00 -0.00 0.71 -0.75 4.63 4.59 1i16A17 ASP 107 HB2 -0.00 -0.09 0.30 -0.04 2.71 2.88 1i16A17 ASP 107 HB3 0.00 0.12 0.17 -0.04 2.70 2.95 1i16A17 GLY 108 H -0.00 0.14 0.05 -0.55 8.43 8.07 1i16A17 GLY 108 HA2 -0.00 0.16 0.59 -0.51 4.01 4.25 1i16A17 GLY 108 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 1i16A17 PRO 109 HA -0.01 -0.01 0.44 -0.51 4.44 4.35 1i16A17 PRO 109 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 1i16A17 PRO 109 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1i16A17 PRO 109 HG2 -0.00 0.05 0.12 -0.04 2.03 2.15 1i16A17 PRO 109 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 1i16A17 PRO 109 HD2 -0.00 0.15 0.10 -0.04 3.68 3.89 1i16A17 PRO 109 HD3 -0.00 0.17 0.17 -0.04 3.65 3.95 1i16A17 VAL 110 H -0.02 0.19 -0.02 -0.55 8.24 7.84 1i16A17 VAL 110 HA 0.00 0.13 0.69 -0.75 4.13 4.19 1i16A17 VAL 110 HB 0.01 0.10 0.00 -0.04 2.12 2.19 1i16A17 VAL 110 HG13 -0.06 -0.08 0.01 -0.04 0.97 0.80 1i16A17 VAL 110 HG23 -0.00 -0.01 -0.24 -0.04 0.95 0.65 1i16A17 THR 111 H -0.00 0.23 0.27 -0.55 8.28 8.23 1i16A17 THR 111 HA -0.03 0.19 0.83 -0.75 4.39 4.63 1i16A17 THR 111 HB 0.00 -0.01 0.12 -0.04 4.32 4.38 1i16A17 THR 111 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.05 1i16A17 ILE 112 H -0.04 1.38 0.63 -0.55 8.25 9.67 1i16A17 ILE 112 HA 0.02 0.17 0.94 -0.75 4.18 4.54 1i16A17 ILE 112 HB -0.02 -0.06 -0.01 -0.04 1.89 1.75 1i16A17 ILE 112 HG12 -0.10 0.01 -0.03 -0.04 1.49 1.33 1i16A17 ILE 112 HG13 -0.05 -0.17 0.25 -0.04 1.21 1.20 1i16A17 ILE 112 HG23 -0.14 0.00 -0.07 -0.04 0.93 0.68 1i16A17 ILE 112 HD13 -0.13 -0.00 -0.07 -0.04 0.88 0.63 1i16A17 VAL 113 H 0.03 0.28 0.11 -0.55 8.24 8.11 1i16A17 VAL 113 HA 0.00 0.17 0.82 -0.75 4.13 4.37 1i16A17 VAL 113 HB 0.02 -0.14 0.27 -0.04 2.12 2.23 1i16A17 VAL 113 HG13 0.00 0.00 -0.03 -0.04 0.97 0.91 1i16A17 VAL 113 HG23 0.01 -0.00 -0.30 -0.04 0.95 0.62 1i16A17 ILE 114 H 0.00 0.36 -0.01 -0.55 8.25 8.05 1i16A17 ILE 114 HA 0.01 0.37 0.76 -0.75 4.18 4.57 1i16A17 ILE 114 HB 0.01 -0.07 -0.30 -0.04 1.89 1.48 1i16A17 ILE 114 HG12 -0.00 0.03 -0.11 -0.04 1.49 1.37 1i16A17 ILE 114 HG13 -0.00 -0.01 0.13 -0.04 1.21 1.28 1i16A17 ILE 114 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.68 1i16A17 ILE 114 HD13 -0.00 -0.02 -0.36 -0.04 0.88 0.46 1i16A17 ARG 115 H 0.00 0.55 0.24 -0.55 8.46 8.70 1i16A17 ARG 115 HA -0.00 0.28 1.18 -0.75 4.34 5.05 1i16A17 ARG 115 HB2 0.00 -0.06 -0.06 -0.04 1.90 1.75 1i16A17 ARG 115 HB3 0.00 0.02 0.16 -0.04 1.80 1.94 1i16A17 ARG 115 HG2 -0.00 -0.03 0.04 -0.04 1.67 1.64 1i16A17 ARG 115 HG3 -0.00 0.11 -0.20 -0.04 1.67 1.53 1i16A17 ARG 115 HD2 -0.00 0.06 -0.05 -0.04 3.22 3.18 1i16A17 ARG 115 HD3 -0.00 -0.05 -0.15 -0.04 3.22 2.98 1i16A17 ARG 116 H -0.00 0.74 0.34 -0.55 8.46 8.99 1i16A17 ARG 116 HA -0.00 0.17 0.76 -0.75 4.34 4.52 1i16A17 ARG 116 HB2 -0.00 0.05 0.05 -0.04 1.90 1.95 1i16A17 ARG 116 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.72 1i16A17 ARG 116 HG2 -0.01 0.08 0.02 -0.04 1.67 1.72 1i16A17 ARG 116 HG3 -0.01 -0.06 -0.11 -0.04 1.67 1.46 1i16A17 ARG 116 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.11 1i16A17 ARG 116 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.07 1i16A17 LYS 117 H -0.00 0.21 0.04 -0.55 8.42 8.11 1i16A17 LYS 117 HA -0.00 0.05 0.88 -0.75 4.32 4.50 1i16A17 LYS 117 HB2 -0.00 0.01 0.08 -0.04 1.87 1.92 1i16A17 LYS 117 HB3 -0.00 0.01 0.14 -0.04 1.79 1.90 1i16A17 LYS 117 HG2 -0.00 -0.00 0.08 -0.04 1.46 1.50 1i16A17 LYS 117 HG3 -0.00 0.04 -0.10 -0.04 1.46 1.36 1i16A17 LYS 117 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1i16A17 LYS 117 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.51 1i16A17 LYS 117 HE2 -0.00 0.07 -0.02 -0.04 2.99 2.99 1i16A17 LYS 117 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1i16A17 SER 118 H -0.00 0.22 -0.04 -0.55 8.46 8.09 1i16A17 SER 118 HA -0.00 0.11 0.46 -0.75 4.49 4.31 1i16A17 SER 118 HB2 -0.00 0.03 -0.12 -0.04 3.95 3.82 1i16A17 SER 118 HB3 -0.00 0.19 0.05 -0.04 3.93 4.12 1i16A17 LEU 119 H -0.00 0.22 0.05 -0.55 8.37 8.09 1i16A17 LEU 119 HA -0.00 0.06 0.53 -0.75 4.35 4.19 1i16A17 LEU 119 HB2 -0.00 0.03 0.21 -0.04 1.64 1.84 1i16A17 LEU 119 HB3 -0.00 0.05 0.18 -0.04 1.64 1.83 1i16A17 LEU 119 HG -0.00 -0.06 -0.05 -0.04 1.64 1.49 1i16A17 LEU 119 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1i16A17 LEU 119 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1i16A17 GLN 120 H -0.00 0.56 -0.05 -0.55 8.47 8.42 1i16A17 GLN 120 HA -0.00 0.24 0.75 -0.75 4.36 4.60 1i16A17 GLN 120 HB2 -0.00 -0.06 -0.14 -0.04 2.15 1.91 1i16A17 GLN 120 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.93 1i16A17 GLN 120 HG2 -0.00 -0.00 0.05 -0.04 2.40 2.40 1i16A17 GLN 120 HG3 -0.00 0.06 0.02 -0.04 2.39 2.43 1i16A17 GLN 120 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.92 1i16A17 GLN 120 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 1i16A17 SER 121 H -0.00 -0.00 -0.30 -0.55 8.46 7.61 1i16A17 SER 121 HA -0.00 -0.07 0.31 -0.75 4.49 3.98 1i16A17 SER 121 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 1i16A17 SER 121 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 1i16A17 LYS 122 H -0.00 -0.06 0.07 -0.55 8.42 7.88 1i16A17 LYS 122 HA -0.00 0.28 0.93 -0.75 4.32 4.77 1i16A17 LYS 122 HB2 -0.00 0.15 0.03 -0.04 1.87 2.00 1i16A17 LYS 122 HB3 -0.00 -0.15 0.21 -0.04 1.79 1.80 1i16A17 LYS 122 HG2 -0.00 -0.10 0.02 -0.04 1.46 1.33 1i16A17 LYS 122 HG3 -0.00 0.07 -0.13 -0.04 1.46 1.35 1i16A17 LYS 122 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 1i16A17 LYS 122 HD3 -0.00 0.05 0.01 -0.04 1.68 1.70 1i16A17 LYS 122 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1i16A17 LYS 122 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1i16A17 GLU 123 H -0.00 0.09 0.14 -0.55 8.60 8.28 1i16A17 GLU 123 HA -0.00 0.16 0.57 -0.75 4.29 4.26 1i16A17 GLU 123 HB2 -0.00 0.01 0.21 -0.04 2.09 2.27 1i16A17 GLU 123 HB3 -0.00 0.13 -0.09 -0.04 1.99 1.98 1i16A17 GLU 123 HG2 -0.00 -0.01 -0.14 -0.04 2.34 2.15 1i16A17 GLU 123 HG3 -0.00 0.00 -0.13 -0.04 2.34 2.17 1i16A17 THR 124 H -0.00 -0.01 0.02 -0.55 8.28 7.74 1i16A17 THR 124 HA -0.00 0.22 0.70 -0.75 4.39 4.55 1i16A17 THR 124 HB -0.01 0.03 0.23 -0.04 4.32 4.53 1i16A17 THR 124 HG23 -0.00 0.06 -0.00 -0.04 1.22 1.23 1i16A17 THR 125 H -0.00 0.28 0.04 -0.55 8.28 8.04 1i16A17 THR 125 HA -0.00 0.22 0.93 -0.75 4.39 4.79 1i16A17 THR 125 HB -0.00 -0.09 0.12 -0.04 4.32 4.31 1i16A17 THR 125 HG23 -0.00 0.02 -0.23 -0.04 1.22 0.97 1i16A17 ALA 126 H -0.00 0.15 0.17 -0.55 8.40 8.17 1i16A17 ALA 126 HA -0.00 0.13 0.46 -0.75 4.34 4.17 1i16A17 ALA 126 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1i16A17 ALA 127 H -0.00 -0.10 -0.26 -0.55 8.40 7.49 1i16A17 ALA 127 HA -0.00 -0.07 0.30 -0.75 4.34 3.82 1i16A17 ALA 127 HB3 -0.00 0.03 -0.07 -0.04 1.41 1.33 1i16A17 GLY 128 H -0.00 -0.02 -0.10 -0.55 8.43 7.76 1i16A17 GLY 128 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.79 1i16A17 GLY 128 HA3 -0.00 0.28 0.85 -0.51 4.01 4.63 1i16A17 ASP 129 H -0.00 0.12 0.11 -0.55 8.40 8.08 1i16A17 ASP 129 HA -0.00 0.15 0.53 -0.75 4.63 4.55 1i16A17 ASP 129 HB2 0.00 0.01 0.17 -0.04 2.71 2.84 1i16A17 ASP 129 HB3 -0.00 -0.01 -0.20 -0.04 2.70 2.45 1i16A17 SER 130 H -0.00 0.01 0.04 -0.55 8.46 7.96 1i16A17 SER 130 HA 0.00 0.26 0.65 -0.75 4.49 4.65 1i16A17 SER 130 HB2 0.00 0.26 -0.00 -0.04 3.95 4.17 1i16A17 SER 130 HB3 0.00 -0.11 -0.00 -0.04 3.93 3.77