============================================================================= 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. HIS 53 0.900 2.151 13.054 8.989 -99.200 -91.000 HIS 62 0.900 5.246 9.081 7.414 -99.200 -91.000 PHE 63 1.000 -0.273 5.833 1.082 -99.200 -91.000 PHE 72 1.000 8.604 -10.035 -0.421 -99.200 -91.000 HIS 81 0.900 11.218 -2.776 3.273 -99.200 -91.000 HIS 85 0.900 10.843 0.794 -1.654 -99.200 -91.000 HIS 97 0.900 7.634 11.848 3.432 -99.200 -91.000 TRP 109 1.040 -0.880 -13.318 6.883 -99.200 -91.000 TRP6 109 1.020 -1.080 -11.005 7.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v60A17 GLY 6 HA2 0.00 -0.07 0.22 -0.51 4.01 3.66 1v60A17 GLY 6 HA3 0.00 -0.05 0.13 -0.51 4.01 3.59 1v60A17 SER 7 H 0.01 0.19 0.06 -0.55 8.46 8.18 1v60A17 SER 7 HA 0.01 0.03 0.46 -0.75 4.49 4.24 1v60A17 SER 7 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 1v60A17 SER 7 HB3 0.01 0.24 0.03 -0.04 3.93 4.16 1v60A17 SER 8 H 0.01 0.30 0.21 -0.55 8.46 8.43 1v60A17 SER 8 HA 0.01 0.07 0.34 -0.75 4.49 4.15 1v60A17 SER 8 HB2 0.01 -0.08 -0.35 -0.04 3.95 3.50 1v60A17 SER 8 HB3 0.02 -0.03 0.07 -0.04 3.93 3.94 1v60A17 GLY 9 H 0.03 0.15 0.07 -0.55 8.43 8.13 1v60A17 GLY 9 HA2 0.03 0.00 0.36 -0.51 4.01 3.90 1v60A17 GLY 9 HA3 0.02 0.18 0.82 -0.51 4.01 4.52 1v60A17 SER 10 H 0.04 0.30 0.19 -0.55 8.46 8.44 1v60A17 SER 10 HA 0.03 0.08 0.39 -0.75 4.49 4.24 1v60A17 SER 10 HB2 0.04 0.23 -0.14 -0.04 3.95 4.03 1v60A17 SER 10 HB3 0.07 -0.03 -0.19 -0.04 3.93 3.74 1v60A17 SER 11 H 0.04 0.32 0.15 -0.55 8.46 8.42 1v60A17 SER 11 HA 0.04 0.13 0.58 -0.75 4.49 4.49 1v60A17 SER 11 HB2 0.02 0.04 -0.29 -0.04 3.95 3.68 1v60A17 SER 11 HB3 0.02 0.00 -0.05 -0.04 3.93 3.85 1v60A17 GLY 12 H 0.02 0.19 0.14 -0.55 8.43 8.24 1v60A17 GLY 12 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1v60A17 GLY 12 HA3 0.02 0.14 0.91 -0.51 4.01 4.57 1v60A17 MET 13 H 0.02 0.09 0.09 -0.55 8.47 8.13 1v60A17 MET 13 HA 0.02 -0.02 0.43 -0.75 4.52 4.20 1v60A17 MET 13 HB2 0.08 0.04 -0.53 -0.04 2.15 1.71 1v60A17 MET 13 HB3 0.08 0.04 0.04 -0.04 2.03 2.14 1v60A17 MET 13 HG2 0.03 -0.06 -0.02 -0.04 2.63 2.54 1v60A17 MET 13 HG3 0.05 0.03 -0.11 -0.04 2.56 2.48 1v60A17 MET 13 HE3 0.02 -0.03 0.06 -0.04 2.10 2.11 1v60A17 ALA 14 H 0.01 0.08 0.15 -0.55 8.40 8.09 1v60A17 ALA 14 HA 0.01 0.13 0.64 -0.75 4.34 4.36 1v60A17 ALA 14 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 1v60A17 THR 15 H 0.00 0.22 0.17 -0.55 8.28 8.12 1v60A17 THR 15 HA -0.02 0.14 0.84 -0.75 4.39 4.60 1v60A17 THR 15 HB 0.03 0.10 -0.23 -0.04 4.32 4.18 1v60A17 THR 15 HG23 0.04 -0.01 0.00 -0.04 1.22 1.21 1v60A17 ARG 16 H -0.01 0.22 0.13 -0.55 8.46 8.25 1v60A17 ARG 16 HA 0.00 0.20 1.06 -0.75 4.34 4.84 1v60A17 ARG 16 HB2 0.04 -0.02 0.05 -0.04 1.90 1.93 1v60A17 ARG 16 HB3 0.03 0.11 0.04 -0.04 1.80 1.93 1v60A17 ARG 16 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 1v60A17 ARG 16 HG3 0.01 0.06 -0.28 -0.04 1.67 1.41 1v60A17 ARG 16 HD2 0.00 -0.03 -0.22 -0.04 3.22 2.93 1v60A17 ARG 16 HD3 0.02 0.01 -0.07 -0.04 3.22 3.13 1v60A17 SER 17 H 0.01 0.12 0.16 -0.55 8.46 8.20 1v60A17 SER 17 HA -0.02 0.16 0.73 -0.75 4.49 4.61 1v60A17 SER 17 HB2 0.00 -0.02 0.08 -0.04 3.95 3.98 1v60A17 SER 17 HB3 0.00 0.04 0.03 -0.04 3.93 3.97 1v60A17 CYS 18 H 0.02 0.33 0.20 -0.55 8.50 8.50 1v60A17 CYS 18 HA 0.02 0.08 0.56 -0.75 4.58 4.48 1v60A17 CYS 18 HB2 0.07 0.07 -0.31 -0.04 2.97 2.77 1v60A17 CYS 18 HB3 0.04 -0.02 -0.04 -0.04 2.97 2.90 1v60A17 VAL 19 H -0.00 0.09 0.13 -0.55 8.24 7.91 1v60A17 VAL 19 HA -0.00 0.09 0.46 -0.75 4.13 3.92 1v60A17 VAL 19 HB -0.00 -0.02 0.14 -0.04 2.12 2.19 1v60A17 VAL 19 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 1v60A17 VAL 19 HG23 -0.01 0.03 0.12 -0.04 0.95 1.05 1v60A17 SER 20 H -0.01 0.13 0.23 -0.55 8.46 8.26 1v60A17 SER 20 HA -0.04 0.11 0.74 -0.75 4.49 4.55 1v60A17 SER 20 HB2 -0.00 0.10 0.13 -0.04 3.95 4.14 1v60A17 SER 20 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 1v60A17 ARG 21 H -0.04 0.30 0.02 -0.55 8.46 8.18 1v60A17 ARG 21 HA -0.02 0.16 0.80 -0.75 4.34 4.53 1v60A17 ARG 21 HB2 -0.03 -0.10 -0.24 -0.04 1.90 1.49 1v60A17 ARG 21 HB3 -0.03 0.06 0.09 -0.04 1.80 1.87 1v60A17 ARG 21 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.58 1v60A17 ARG 21 HG3 -0.01 0.06 0.09 -0.04 1.67 1.77 1v60A17 ARG 21 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1v60A17 ARG 21 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1v60A17 GLY 22 H -0.01 0.16 0.09 -0.55 8.43 8.13 1v60A17 GLY 22 HA2 -0.01 0.21 0.95 -0.51 4.01 4.66 1v60A17 GLY 22 HA3 -0.00 0.05 0.32 -0.51 4.01 3.86 1v60A17 SER 23 H 0.00 0.20 0.13 -0.55 8.46 8.24 1v60A17 SER 23 HA 0.00 0.09 0.48 -0.75 4.49 4.31 1v60A17 SER 23 HB2 -0.00 -0.06 -0.17 -0.04 3.95 3.68 1v60A17 SER 23 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.84 1v60A17 ALA 24 H 0.00 0.08 0.17 -0.55 8.40 8.10 1v60A17 ALA 24 HA 0.00 0.16 0.55 -0.75 4.34 4.30 1v60A17 ALA 24 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1v60A17 GLY 25 H 0.01 0.19 0.06 -0.55 8.43 8.14 1v60A17 GLY 25 HA2 0.01 0.13 0.76 -0.51 4.01 4.39 1v60A17 GLY 25 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 1v60A17 SER 26 H 0.01 0.13 0.06 -0.55 8.46 8.11 1v60A17 SER 26 HA 0.01 0.22 0.92 -0.75 4.49 4.88 1v60A17 SER 26 HB2 0.01 -0.04 0.09 -0.04 3.95 3.96 1v60A17 SER 26 HB3 0.01 0.02 0.10 -0.04 3.93 4.01 1v60A17 ALA 27 H 0.01 0.19 0.22 -0.55 8.40 8.27 1v60A17 ALA 27 HA 0.02 0.16 0.65 -0.75 4.34 4.41 1v60A17 ALA 27 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 1v60A17 ALA 28 H 0.03 0.28 0.18 -0.55 8.40 8.34 1v60A17 ALA 28 HA 0.05 0.13 0.96 -0.75 4.34 4.72 1v60A17 ALA 28 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 1v60A17 ALA 29 H 0.11 0.05 0.12 -0.55 8.40 8.14 1v60A17 ALA 29 HA 0.17 -0.04 0.31 -0.75 4.34 4.02 1v60A17 ALA 29 HB3 0.05 0.05 -0.01 -0.04 1.41 1.45 1v60A17 GLY 30 H 0.05 0.01 0.16 -0.55 8.43 8.11 1v60A17 GLY 30 HA2 0.04 0.26 0.48 -0.51 4.01 4.28 1v60A17 GLY 30 HA3 0.06 0.05 0.34 -0.51 4.01 3.94 1v60A17 PRO 31 HA -0.00 0.15 0.53 -0.51 4.44 4.61 1v60A17 PRO 31 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 1v60A17 PRO 31 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1v60A17 PRO 31 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 1v60A17 PRO 31 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 1v60A17 PRO 31 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 1v60A17 PRO 31 HD3 0.02 0.22 0.20 -0.04 3.65 4.05 1v60A17 VAL 32 H 0.02 0.11 -0.12 -0.55 8.24 7.70 1v60A17 VAL 32 HA -0.02 0.20 0.51 -0.75 4.13 4.06 1v60A17 VAL 32 HB 0.06 -0.09 0.08 -0.04 2.12 2.13 1v60A17 VAL 32 HG13 0.00 0.03 -0.09 -0.04 0.97 0.86 1v60A17 VAL 32 HG23 0.03 0.02 -0.00 -0.04 0.95 0.96 1v60A17 GLU 33 H -0.04 0.06 -0.11 -0.55 8.60 7.95 1v60A17 GLU 33 HA -0.40 0.10 0.26 -0.75 4.29 3.49 1v60A17 GLU 33 HB2 -0.30 0.06 0.03 -0.04 2.09 1.83 1v60A17 GLU 33 HB3 -0.04 -0.24 0.12 -0.04 1.99 1.79 1v60A17 GLU 33 HG2 -0.16 0.04 -0.37 -0.04 2.34 1.81 1v60A17 GLU 33 HG3 -0.39 0.03 -0.14 -0.04 2.34 1.80 1v60A17 ALA 34 H -0.04 0.31 -0.19 -0.55 8.40 7.93 1v60A17 ALA 34 HA -0.04 0.01 0.31 -0.75 4.34 3.86 1v60A17 ALA 34 HB3 -0.02 0.07 0.08 -0.04 1.41 1.49 1v60A17 ALA 35 H -0.04 0.31 -0.47 -0.55 8.40 7.65 1v60A17 ALA 35 HA -0.03 -0.01 0.34 -0.75 4.34 3.88 1v60A17 ALA 35 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 1v60A17 ILE 36 H -0.10 0.57 -0.02 -0.55 8.25 8.15 1v60A17 ILE 36 HA -0.07 -0.02 0.32 -0.75 4.18 3.66 1v60A17 ILE 36 HB -0.20 0.13 0.14 -0.04 1.89 1.92 1v60A17 ILE 36 HG12 -0.10 -0.04 0.00 -0.04 1.49 1.31 1v60A17 ILE 36 HG13 -0.15 0.26 -0.08 -0.04 1.21 1.20 1v60A17 ILE 36 HG23 -0.12 -0.03 -0.15 -0.04 0.93 0.59 1v60A17 ILE 36 HD13 -0.30 -0.04 -0.12 -0.04 0.88 0.38 1v60A17 ARG 37 H -0.09 0.53 -0.30 -0.55 8.46 8.05 1v60A17 ARG 37 HA -0.05 -0.00 0.43 -0.75 4.34 3.96 1v60A17 ARG 37 HB2 -0.07 -0.06 -0.01 -0.04 1.90 1.72 1v60A17 ARG 37 HB3 -0.05 0.03 0.14 -0.04 1.80 1.88 1v60A17 ARG 37 HG2 -0.04 -0.06 -0.11 -0.04 1.67 1.41 1v60A17 ARG 37 HG3 -0.05 -0.01 -0.13 -0.04 1.67 1.44 1v60A17 ARG 37 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1v60A17 ARG 37 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.06 1v60A17 ALA 38 H -0.04 0.88 0.23 -0.55 8.40 8.92 1v60A17 ALA 38 HA -0.03 -0.04 0.34 -0.75 4.34 3.86 1v60A17 ALA 38 HB3 -0.02 0.01 0.03 -0.04 1.41 1.38 1v60A17 LYS 39 H -0.03 0.84 -0.68 -0.55 8.42 7.99 1v60A17 LYS 39 HA -0.02 0.03 0.49 -0.75 4.32 4.07 1v60A17 LYS 39 HB2 -0.03 0.16 0.09 -0.04 1.87 2.06 1v60A17 LYS 39 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 1v60A17 LYS 39 HG2 -0.02 -0.07 -0.06 -0.04 1.46 1.27 1v60A17 LYS 39 HG3 -0.02 -0.09 -0.16 -0.04 1.46 1.14 1v60A17 LYS 39 HD2 -0.01 0.08 -0.02 -0.04 1.69 1.70 1v60A17 LYS 39 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 1v60A17 LYS 39 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.85 1v60A17 LYS 39 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1v60A17 LEU 40 H -0.02 0.59 0.19 -0.55 8.37 8.59 1v60A17 LEU 40 HA -0.00 0.00 0.31 -0.75 4.35 3.90 1v60A17 LEU 40 HB2 -0.02 0.06 0.11 -0.04 1.64 1.75 1v60A17 LEU 40 HB3 0.01 -0.11 0.05 -0.04 1.64 1.55 1v60A17 LEU 40 HG -0.01 0.24 0.18 -0.04 1.64 2.01 1v60A17 LEU 40 HD13 -0.01 -0.05 -0.06 -0.04 0.93 0.77 1v60A17 LEU 40 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 1v60A17 GLU 41 H -0.03 0.77 -0.76 -0.55 8.60 8.04 1v60A17 GLU 41 HA -0.03 -0.04 0.43 -0.75 4.29 3.89 1v60A17 GLU 41 HB2 -0.03 0.13 0.02 -0.04 2.09 2.17 1v60A17 GLU 41 HB3 -0.03 -0.02 -0.05 -0.04 1.99 1.86 1v60A17 GLU 41 HG2 -0.04 -0.04 -0.03 -0.04 2.34 2.19 1v60A17 GLU 41 HG3 -0.04 -0.01 -0.28 -0.04 2.34 1.97 1v60A17 GLN 42 H -0.02 0.62 0.04 -0.55 8.47 8.57 1v60A17 GLN 42 HA -0.02 0.16 0.89 -0.75 4.36 4.63 1v60A17 GLN 42 HB2 -0.02 -0.05 0.16 -0.04 2.15 2.19 1v60A17 GLN 42 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 1v60A17 GLN 42 HG2 -0.02 0.32 0.29 -0.04 2.40 2.95 1v60A17 GLN 42 HG3 -0.02 0.01 -0.14 -0.04 2.39 2.20 1v60A17 GLN 42 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.92 1v60A17 GLN 42 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.55 1v60A17 ALA 43 H -0.02 0.32 -0.12 -0.55 8.40 8.03 1v60A17 ALA 43 HA -0.02 0.16 0.75 -0.75 4.34 4.48 1v60A17 ALA 43 HB3 -0.01 0.00 -0.10 -0.04 1.41 1.26 1v60A17 LEU 44 H -0.03 0.05 -0.36 -0.55 8.37 7.48 1v60A17 LEU 44 HA -0.07 0.09 0.58 -0.75 4.35 4.20 1v60A17 LEU 44 HB2 -0.02 0.18 0.06 -0.04 1.64 1.81 1v60A17 LEU 44 HB3 -0.08 -0.17 -0.05 -0.04 1.64 1.30 1v60A17 LEU 44 HG -0.00 0.02 -0.74 -0.04 1.64 0.88 1v60A17 LEU 44 HD13 0.12 -0.05 -0.09 -0.04 0.93 0.87 1v60A17 LEU 44 HD23 -0.09 0.03 0.04 -0.04 0.89 0.83 1v60A17 SER 45 H -0.04 0.33 0.15 -0.55 8.46 8.36 1v60A17 SER 45 HA -0.04 0.18 0.53 -0.75 4.49 4.40 1v60A17 SER 45 HB2 -0.04 -0.08 -0.28 -0.04 3.95 3.51 1v60A17 SER 45 HB3 -0.04 -0.03 0.32 -0.04 3.93 4.14 1v60A17 PRO 46 HA -0.07 0.06 0.48 -0.51 4.44 4.40 1v60A17 PRO 46 HB2 -0.11 -0.16 -0.09 -0.04 2.28 1.87 1v60A17 PRO 46 HB3 -0.03 -0.09 -0.42 -0.04 2.02 1.43 1v60A17 PRO 46 HG2 -0.08 0.01 -0.18 -0.04 2.03 1.74 1v60A17 PRO 46 HG3 -0.02 0.01 -0.09 -0.04 2.03 1.89 1v60A17 PRO 46 HD2 -0.05 0.12 0.11 -0.04 3.68 3.81 1v60A17 PRO 46 HD3 -0.04 0.13 0.08 -0.04 3.65 3.79 1v60A17 GLU 47 H -0.13 1.00 0.44 -0.55 8.60 9.37 1v60A17 GLU 47 HA -0.09 0.20 0.74 -0.75 4.29 4.39 1v60A17 GLU 47 HB2 -0.14 -0.03 0.08 -0.04 2.09 1.96 1v60A17 GLU 47 HB3 -0.08 -0.00 0.10 -0.04 1.99 1.97 1v60A17 GLU 47 HG2 -0.06 0.01 -0.02 -0.04 2.34 2.23 1v60A17 GLU 47 HG3 -0.04 -0.09 0.04 -0.04 2.34 2.22 1v60A17 VAL 48 H -0.29 0.08 -0.01 -0.55 8.24 7.48 1v60A17 VAL 48 HA -0.27 0.15 0.64 -0.75 4.13 3.89 1v60A17 VAL 48 HB -1.44 -0.07 0.05 -0.04 2.12 0.63 1v60A17 VAL 48 HG13 -0.81 0.01 -0.07 -0.04 0.97 0.05 1v60A17 VAL 48 HG23 -0.53 0.04 -0.28 -0.04 0.95 0.14 1v60A17 LEU 49 H -0.15 0.24 -0.07 -0.55 8.37 7.84 1v60A17 LEU 49 HA -0.14 0.40 1.08 -0.75 4.35 4.94 1v60A17 LEU 49 HB2 -0.09 0.01 -0.06 -0.04 1.64 1.45 1v60A17 LEU 49 HB3 -0.07 -0.00 0.10 -0.04 1.64 1.63 1v60A17 LEU 49 HG -0.06 -0.09 -0.05 -0.04 1.64 1.40 1v60A17 LEU 49 HD13 -0.04 0.03 -0.23 -0.04 0.93 0.66 1v60A17 LEU 49 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.58 1v60A17 GLU 50 H -0.12 0.62 0.14 -0.55 8.60 8.70 1v60A17 GLU 50 HA -0.02 0.16 0.79 -0.75 4.29 4.47 1v60A17 GLU 50 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1v60A17 GLU 50 HB3 0.06 -0.00 -0.07 -0.04 1.99 1.93 1v60A17 GLU 50 HG2 -0.01 -0.03 -0.15 -0.04 2.34 2.11 1v60A17 GLU 50 HG3 0.14 0.04 -0.03 -0.04 2.34 2.45 1v60A17 LEU 51 H 0.01 0.29 0.19 -0.55 8.37 8.32 1v60A17 LEU 51 HA 0.02 0.33 0.84 -0.75 4.35 4.80 1v60A17 LEU 51 HB2 -0.05 0.04 -0.15 -0.04 1.64 1.44 1v60A17 LEU 51 HB3 -0.04 0.00 -0.08 -0.04 1.64 1.48 1v60A17 LEU 51 HG -0.07 -0.07 -0.29 -0.04 1.64 1.17 1v60A17 LEU 51 HD13 -0.05 0.07 -0.08 -0.04 0.93 0.83 1v60A17 LEU 51 HD23 -0.19 -0.01 -0.15 -0.04 0.89 0.49 1v60A17 ARG 52 H 0.11 0.52 0.29 -0.55 8.46 8.83 1v60A17 ARG 52 HA 0.11 0.10 0.65 -0.75 4.34 4.44 1v60A17 ARG 52 HB2 0.08 0.02 -0.12 -0.04 1.90 1.84 1v60A17 ARG 52 HB3 0.08 0.02 0.10 -0.04 1.80 1.95 1v60A17 ARG 52 HG2 0.06 -0.08 -0.72 -0.04 1.67 0.89 1v60A17 ARG 52 HG3 0.05 0.01 -0.11 -0.04 1.67 1.58 1v60A17 ARG 52 HD2 0.05 -0.06 0.09 -0.04 3.22 3.27 1v60A17 ARG 52 HD3 0.05 0.11 0.33 -0.04 3.22 3.67 1v60A17 ASN 53 H 0.11 0.19 0.18 -0.55 8.53 8.47 1v60A17 ASN 53 HA 0.10 0.14 0.96 -0.75 4.76 5.20 1v60A17 ASN 53 HB2 0.15 -0.14 0.09 -0.04 2.88 2.94 1v60A17 ASN 53 HB3 0.04 0.06 0.15 -0.04 2.79 3.00 1v60A17 ASN 53 HD21 -0.29 -0.11 0.01 -0.04 7.03 6.60 1v60A17 ASN 53 HD22 -0.34 0.07 0.07 -0.04 7.74 7.51 1v60A17 GLU 54 H -0.06 0.17 0.12 -0.55 8.60 8.28 1v60A17 GLU 54 HA 0.01 0.22 0.75 -0.75 4.29 4.52 1v60A17 GLU 54 HB2 0.03 -0.12 0.00 -0.04 2.09 1.96 1v60A17 GLU 54 HB3 0.01 0.06 -0.09 -0.04 1.99 1.92 1v60A17 GLU 54 HG2 0.06 -0.08 -0.24 -0.04 2.34 2.04 1v60A17 GLU 54 HG3 0.03 0.07 -0.16 -0.04 2.34 2.25 1v60A17 SER 55 H -0.02 0.07 0.09 -0.55 8.46 8.06 1v60A17 SER 55 HA 0.03 -0.11 0.41 -0.75 4.49 4.07 1v60A17 SER 55 HB2 0.07 0.05 0.11 -0.04 3.95 4.13 1v60A17 SER 55 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.88 1v60A17 GLY 56 H -0.55 -0.04 -0.01 -0.55 8.43 7.29 1v60A17 GLY 56 HA2 -0.13 0.03 0.52 -0.51 4.01 3.92 1v60A17 GLY 56 HA3 -0.26 0.04 0.40 -0.51 4.01 3.68 1v60A17 GLY 57 H -0.15 0.14 0.09 -0.55 8.43 7.96 1v60A17 GLY 57 HA2 0.01 0.27 0.87 -0.51 4.01 4.64 1v60A17 GLY 57 HA3 -0.02 0.01 0.36 -0.51 4.01 3.84 1v60A17 HIS 58 H -0.32 -0.06 -0.21 -0.55 8.41 7.28 1v60A17 HIS 58 HA -0.03 0.08 0.30 -0.75 4.63 4.22 1v60A17 HIS 58 HB2 -0.09 -0.02 0.04 -0.04 3.26 3.15 1v60A17 HIS 58 HB3 -0.10 0.03 0.08 -0.04 3.20 3.17 1v60A17 HIS 58 HD2 -0.67 0.07 -0.00 -0.04 6.97 6.32 1v60A17 HIS 58 HE1 -0.09 0.10 -0.11 -0.04 7.75 7.61 1v60A17 ALA 59 H 0.05 0.10 0.05 -0.55 8.40 8.05 1v60A17 ALA 59 HA 0.00 0.26 0.75 -0.75 4.34 4.59 1v60A17 ALA 59 HB3 -0.00 -0.00 0.16 -0.04 1.41 1.53 1v60A17 VAL 60 H -0.08 0.38 -0.44 -0.55 8.24 7.54 1v60A17 VAL 60 HA -0.15 0.24 0.89 -0.75 4.13 4.36 1v60A17 VAL 60 HB -0.31 0.08 -0.01 -0.04 2.12 1.84 1v60A17 VAL 60 HG13 -0.56 -0.05 -0.26 -0.04 0.97 0.06 1v60A17 VAL 60 HG23 -0.52 -0.01 -0.23 -0.04 0.95 0.15 1v60A17 PRO 61 HA -0.04 0.04 0.53 -0.51 4.44 4.46 1v60A17 PRO 61 HB2 -0.04 0.15 -0.04 -0.04 2.28 2.30 1v60A17 PRO 61 HB3 -0.04 0.00 0.06 -0.04 2.02 2.00 1v60A17 PRO 61 HG2 -0.07 0.05 0.03 -0.04 2.03 2.01 1v60A17 PRO 61 HG3 -0.06 0.04 0.05 -0.04 2.03 2.02 1v60A17 PRO 61 HD2 -0.14 0.04 0.15 -0.04 3.68 3.69 1v60A17 PRO 61 HD3 -0.10 0.17 0.20 -0.04 3.65 3.88 1v60A17 ALA 62 H -0.03 0.08 0.15 -0.55 8.40 8.05 1v60A17 ALA 62 HA -0.02 0.01 0.34 -0.75 4.34 3.91 1v60A17 ALA 62 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 1v60A17 GLY 63 H -0.02 0.06 0.18 -0.55 8.43 8.11 1v60A17 GLY 63 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.78 1v60A17 GLY 63 HA3 -0.02 0.09 0.52 -0.51 4.01 4.10 1v60A17 SER 64 H -0.05 0.06 0.11 -0.55 8.46 8.03 1v60A17 SER 64 HA -0.07 0.25 0.97 -0.75 4.49 4.88 1v60A17 SER 64 HB2 -0.12 0.18 -0.06 -0.04 3.95 3.91 1v60A17 SER 64 HB3 -0.17 -0.19 -0.07 -0.04 3.93 3.45 1v60A17 GLU 65 H -0.07 0.26 -0.01 -0.55 8.60 8.23 1v60A17 GLU 65 HA -0.24 0.18 0.83 -0.75 4.29 4.31 1v60A17 GLU 65 HB2 0.05 0.04 -0.00 -0.04 2.09 2.13 1v60A17 GLU 65 HB3 0.22 -0.05 0.08 -0.04 1.99 2.20 1v60A17 GLU 65 HG2 0.04 -0.07 -0.06 -0.04 2.34 2.20 1v60A17 GLU 65 HG3 -0.05 0.21 -0.29 -0.04 2.34 2.17 1v60A17 THR 66 H -0.15 0.05 -0.06 -0.55 8.28 7.57 1v60A17 THR 66 HA 0.04 0.32 0.87 -0.75 4.39 4.87 1v60A17 THR 66 HB -0.63 0.02 0.16 -0.04 4.32 3.82 1v60A17 THR 66 HG23 -0.32 0.03 -0.02 -0.04 1.22 0.87 1v60A17 HIS 67 H 0.10 -0.01 0.14 -0.55 8.41 8.09 1v60A17 HIS 67 HA 0.12 0.53 0.80 -0.75 4.63 5.33 1v60A17 HIS 67 HB2 0.19 -0.11 0.24 -0.04 3.26 3.54 1v60A17 HIS 67 HB3 0.03 -0.04 0.09 -0.04 3.20 3.23 1v60A17 HIS 67 HD2 0.01 -0.06 0.03 -0.04 6.97 6.91 1v60A17 HIS 67 HE1 0.03 0.02 0.01 -0.04 7.75 7.76 1v60A17 PHE 68 H 0.12 0.39 0.47 -0.55 8.34 8.77 1v60A17 PHE 68 HA 0.05 0.08 0.87 -0.75 4.62 4.87 1v60A17 PHE 68 HB2 0.04 0.05 -0.08 -0.04 3.15 3.12 1v60A17 PHE 68 HB3 0.02 -0.01 -0.06 -0.04 3.06 2.96 1v60A17 PHE 68 HD2 0.04 0.21 -0.12 -0.04 7.28 7.36 1v60A17 PHE 68 HE2 0.02 0.03 -0.15 -0.04 7.38 7.24 1v60A17 PHE 68 HZ 0.02 -0.10 -0.08 -0.04 7.32 7.11 1v60A17 ARG 69 H 0.29 0.39 0.18 -0.55 8.46 8.76 1v60A17 ARG 69 HA 0.07 0.27 0.88 -0.75 4.34 4.79 1v60A17 ARG 69 HB2 0.08 -0.09 -0.18 -0.04 1.90 1.67 1v60A17 ARG 69 HB3 0.07 -0.04 -0.02 -0.04 1.80 1.77 1v60A17 ARG 69 HG2 0.04 0.04 -0.06 -0.04 1.67 1.65 1v60A17 ARG 69 HG3 0.03 0.08 0.19 -0.04 1.67 1.93 1v60A17 ARG 69 HD2 0.04 -0.08 -0.08 -0.04 3.22 3.06 1v60A17 ARG 69 HD3 0.03 0.08 -0.01 -0.04 3.22 3.28 1v60A17 VAL 70 H 0.01 0.42 0.16 -0.55 8.24 8.28 1v60A17 VAL 70 HA 0.00 0.32 1.15 -0.75 4.13 4.85 1v60A17 VAL 70 HB -0.04 -0.08 -0.10 -0.04 2.12 1.86 1v60A17 VAL 70 HG13 -0.06 -0.04 -0.08 -0.04 0.97 0.74 1v60A17 VAL 70 HG23 -0.05 0.06 -0.08 -0.04 0.95 0.83 1v60A17 ALA 71 H -0.02 0.91 0.28 -0.55 8.40 9.01 1v60A17 ALA 71 HA 0.00 0.14 1.05 -0.75 4.34 4.78 1v60A17 ALA 71 HB3 0.08 0.01 0.01 -0.04 1.41 1.47 1v60A17 VAL 72 H -0.05 0.44 0.24 -0.55 8.24 8.32 1v60A17 VAL 72 HA -0.08 0.16 0.92 -0.75 4.13 4.37 1v60A17 VAL 72 HB 0.00 -0.04 -0.00 -0.04 2.12 2.04 1v60A17 VAL 72 HG13 -0.01 -0.03 0.01 -0.04 0.97 0.90 1v60A17 VAL 72 HG23 0.16 -0.03 -0.06 -0.04 0.95 0.98 1v60A17 VAL 73 H -0.13 0.13 0.05 -0.55 8.24 7.75 1v60A17 VAL 73 HA -0.00 0.21 0.77 -0.75 4.13 4.35 1v60A17 VAL 73 HB -0.54 -0.21 0.23 -0.04 2.12 1.56 1v60A17 VAL 73 HG13 -0.22 -0.02 -0.27 -0.04 0.97 0.42 1v60A17 VAL 73 HG23 -0.93 0.10 -0.26 -0.04 0.95 -0.19 1v60A17 SER 74 H 0.16 0.53 0.16 -0.55 8.46 8.77 1v60A17 SER 74 HA -0.05 0.20 0.91 -0.75 4.49 4.80 1v60A17 SER 74 HB2 -0.05 -0.00 -0.13 -0.04 3.95 3.72 1v60A17 SER 74 HB3 -0.26 -0.22 0.00 -0.04 3.93 3.41 1v60A17 SER 75 H -0.07 0.30 0.17 -0.55 8.46 8.30 1v60A17 SER 75 HA -0.00 0.09 0.62 -0.75 4.49 4.45 1v60A17 SER 75 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 1v60A17 SER 75 HB3 -0.02 0.00 0.10 -0.04 3.93 3.98 1v60A17 ARG 76 H -0.27 0.01 -0.34 -0.55 8.46 7.31 1v60A17 ARG 76 HA -0.20 0.14 0.37 -0.75 4.34 3.90 1v60A17 ARG 76 HB2 -0.96 -0.07 0.01 -0.04 1.90 0.84 1v60A17 ARG 76 HB3 -0.58 0.05 -0.06 -0.04 1.80 1.16 1v60A17 ARG 76 HG2 -0.21 -0.06 0.02 -0.04 1.67 1.39 1v60A17 ARG 76 HG3 -0.28 0.08 0.02 -0.04 1.67 1.45 1v60A17 ARG 76 HD2 -0.13 0.08 0.01 -0.04 3.22 3.14 1v60A17 ARG 76 HD3 -0.19 0.02 0.01 -0.04 3.22 3.02 1v60A17 PHE 77 H -0.40 0.16 -0.35 -0.55 8.34 7.20 1v60A17 PHE 77 HA 0.01 0.15 0.49 -0.75 4.62 4.51 1v60A17 PHE 77 HB2 0.02 0.08 -0.08 -0.04 3.15 3.13 1v60A17 PHE 77 HB3 0.02 -0.00 0.02 -0.04 3.06 3.06 1v60A17 PHE 77 HD2 0.01 0.18 -0.02 -0.04 7.28 7.40 1v60A17 PHE 77 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.33 1v60A17 PHE 77 HZ -0.02 0.03 -0.06 -0.04 7.32 7.23 1v60A17 GLU 78 H 0.00 0.46 -0.89 -0.55 8.60 7.63 1v60A17 GLU 78 HA 0.06 -0.05 0.53 -0.75 4.29 4.08 1v60A17 GLU 78 HB2 -0.00 0.30 0.17 -0.04 2.09 2.51 1v60A17 GLU 78 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1v60A17 GLU 78 HG2 0.04 -0.11 0.04 -0.04 2.34 2.26 1v60A17 GLU 78 HG3 0.01 -0.03 0.14 -0.04 2.34 2.42 1v60A17 GLY 79 H 0.06 0.14 0.20 -0.55 8.43 8.28 1v60A17 GLY 79 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 1v60A17 GLY 79 HA3 0.03 0.03 0.39 -0.51 4.01 3.95 1v60A17 MET 80 H 0.07 0.14 -0.31 -0.55 8.47 7.83 1v60A17 MET 80 HA 0.04 0.25 0.83 -0.75 4.52 4.88 1v60A17 MET 80 HB2 0.14 -0.04 -0.16 -0.04 2.15 2.05 1v60A17 MET 80 HB3 0.10 -0.12 0.08 -0.04 2.03 2.05 1v60A17 MET 80 HG2 0.04 0.11 -0.13 -0.04 2.63 2.61 1v60A17 MET 80 HG3 0.06 0.15 -0.11 -0.04 2.56 2.62 1v60A17 MET 80 HE3 0.15 -0.03 -0.14 -0.04 2.10 2.04 1v60A17 SER 81 H 0.04 0.06 0.12 -0.55 8.46 8.13 1v60A17 SER 81 HA 0.00 0.29 0.74 -0.75 4.49 4.76 1v60A17 SER 81 HB2 -0.01 0.09 0.17 -0.04 3.95 4.15 1v60A17 SER 81 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 1v60A17 PRO 82 HA -0.10 0.17 0.56 -0.51 4.44 4.56 1v60A17 PRO 82 HB2 -0.18 0.06 0.03 -0.04 2.28 2.15 1v60A17 PRO 82 HB3 -0.10 0.09 0.13 -0.04 2.02 2.10 1v60A17 PRO 82 HG2 -0.07 0.03 0.12 -0.04 2.03 2.07 1v60A17 PRO 82 HG3 -0.05 0.11 0.11 -0.04 2.03 2.16 1v60A17 PRO 82 HD2 -0.04 0.02 0.26 -0.04 3.68 3.88 1v60A17 PRO 82 HD3 -0.03 0.24 0.26 -0.04 3.65 4.07 1v60A17 LEU 83 H -0.07 0.12 -0.01 -0.55 8.37 7.86 1v60A17 LEU 83 HA -0.15 0.17 0.52 -0.75 4.35 4.13 1v60A17 LEU 83 HB2 -0.04 -0.06 0.17 -0.04 1.64 1.67 1v60A17 LEU 83 HB3 -0.04 0.07 0.03 -0.04 1.64 1.66 1v60A17 LEU 83 HG -0.04 0.04 0.05 -0.04 1.64 1.65 1v60A17 LEU 83 HD13 -0.08 0.01 0.04 -0.04 0.93 0.86 1v60A17 LEU 83 HD23 -0.08 0.00 0.04 -0.04 0.89 0.82 1v60A17 GLN 84 H -0.01 0.09 -0.04 -0.55 8.47 7.96 1v60A17 GLN 84 HA 0.02 0.08 0.29 -0.75 4.36 4.01 1v60A17 GLN 84 HB2 0.05 -0.06 0.05 -0.04 2.15 2.15 1v60A17 GLN 84 HB3 0.06 0.10 -0.02 -0.04 2.02 2.13 1v60A17 GLN 84 HG2 0.02 0.06 0.06 -0.04 2.40 2.50 1v60A17 GLN 84 HG3 0.01 -0.09 0.10 -0.04 2.39 2.37 1v60A17 GLN 84 HE21 0.03 0.02 0.01 -0.04 6.97 6.98 1v60A17 GLN 84 HE22 0.02 0.06 0.01 -0.04 7.69 7.74 1v60A17 ARG 85 H 0.03 0.25 -0.59 -0.55 8.46 7.59 1v60A17 ARG 85 HA 0.27 0.01 0.28 -0.75 4.34 4.15 1v60A17 ARG 85 HB2 -0.04 0.17 0.13 -0.04 1.90 2.12 1v60A17 ARG 85 HB3 -0.35 -0.06 0.00 -0.04 1.80 1.35 1v60A17 ARG 85 HG2 -0.07 -0.10 -0.01 -0.04 1.67 1.44 1v60A17 ARG 85 HG3 0.10 0.06 0.03 -0.04 1.67 1.82 1v60A17 ARG 85 HD2 -0.06 -0.07 0.03 -0.04 3.22 3.08 1v60A17 ARG 85 HD3 -0.16 0.02 0.01 -0.04 3.22 3.04 1v60A17 HIS 86 H 0.09 0.43 0.04 -0.55 8.41 8.42 1v60A17 HIS 86 HA -0.22 -0.05 0.41 -0.75 4.63 4.02 1v60A17 HIS 86 HB2 -0.25 0.09 0.21 -0.04 3.26 3.28 1v60A17 HIS 86 HB3 -0.61 -0.02 0.08 -0.04 3.20 2.61 1v60A17 HIS 86 HD2 -0.21 -0.13 0.07 -0.04 6.97 6.66 1v60A17 HIS 86 HE1 -0.05 -0.01 0.14 -0.04 7.75 7.79 1v60A17 ARG 87 H -0.01 0.73 -0.33 -0.55 8.46 8.30 1v60A17 ARG 87 HA -0.00 -0.00 0.33 -0.75 4.34 3.91 1v60A17 ARG 87 HB2 0.00 -0.08 -0.12 -0.04 1.90 1.66 1v60A17 ARG 87 HB3 0.03 0.12 0.11 -0.04 1.80 2.02 1v60A17 ARG 87 HG2 0.04 -0.01 -0.12 -0.04 1.67 1.55 1v60A17 ARG 87 HG3 0.04 0.06 0.05 -0.04 1.67 1.77 1v60A17 ARG 87 HD2 0.02 -0.10 -0.04 -0.04 3.22 3.06 1v60A17 ARG 87 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 1v60A17 LEU 88 H 0.09 0.83 -0.03 -0.55 8.37 8.72 1v60A17 LEU 88 HA 0.07 0.00 0.38 -0.75 4.35 4.05 1v60A17 LEU 88 HB2 0.26 0.18 0.22 -0.04 1.64 2.26 1v60A17 LEU 88 HB3 0.20 -0.04 -0.01 -0.04 1.64 1.75 1v60A17 LEU 88 HG 0.05 -0.02 0.02 -0.04 1.64 1.66 1v60A17 LEU 88 HD13 0.09 0.02 -0.11 -0.04 0.93 0.89 1v60A17 LEU 88 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1v60A17 VAL 89 H 0.10 0.40 -0.08 -0.55 8.24 8.12 1v60A17 VAL 89 HA 0.08 0.04 0.38 -0.75 4.13 3.88 1v60A17 VAL 89 HB 0.03 0.08 0.15 -0.04 2.12 2.34 1v60A17 VAL 89 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.88 1v60A17 VAL 89 HG23 0.08 -0.01 -0.02 -0.04 0.95 0.96 1v60A17 HIS 90 H 0.16 0.87 -0.00 -0.55 8.41 8.89 1v60A17 HIS 90 HA 0.01 -0.01 0.23 -0.75 4.63 4.10 1v60A17 HIS 90 HB2 0.04 0.07 0.09 -0.04 3.26 3.42 1v60A17 HIS 90 HB3 0.03 -0.05 -0.12 -0.04 3.20 3.02 1v60A17 HIS 90 HD2 0.04 -0.01 -0.13 -0.04 6.97 6.82 1v60A17 HIS 90 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.68 1v60A17 GLU 91 H 0.12 0.96 -0.25 -0.55 8.60 8.88 1v60A17 GLU 91 HA 0.06 -0.12 0.28 -0.75 4.29 3.76 1v60A17 GLU 91 HB2 0.06 0.23 0.23 -0.04 2.09 2.57 1v60A17 GLU 91 HB3 0.04 -0.05 -0.04 -0.04 1.99 1.89 1v60A17 GLU 91 HG2 0.05 -0.13 0.03 -0.04 2.34 2.24 1v60A17 GLU 91 HG3 0.05 -0.01 -0.07 -0.04 2.34 2.27 1v60A17 ALA 92 H 0.06 0.45 -0.42 -0.55 8.40 7.94 1v60A17 ALA 92 HA 0.02 0.06 0.60 -0.75 4.34 4.26 1v60A17 ALA 92 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1v60A17 LEU 93 H 0.04 0.55 -0.02 -0.55 8.37 8.39 1v60A17 LEU 93 HA -0.01 0.12 0.96 -0.75 4.35 4.67 1v60A17 LEU 93 HB2 -0.02 0.04 0.11 -0.04 1.64 1.73 1v60A17 LEU 93 HB3 -0.04 -0.20 0.18 -0.04 1.64 1.54 1v60A17 LEU 93 HG -0.04 -0.09 0.02 -0.04 1.64 1.49 1v60A17 LEU 93 HD13 -0.02 0.04 -0.16 -0.04 0.93 0.75 1v60A17 LEU 93 HD23 0.00 0.10 -0.05 -0.04 0.89 0.91 1v60A17 SER 94 H 0.01 0.31 -0.32 -0.55 8.46 7.91 1v60A17 SER 94 HA -0.01 0.06 0.43 -0.75 4.49 4.22 1v60A17 SER 94 HB2 0.02 0.21 0.05 -0.04 3.95 4.19 1v60A17 SER 94 HB3 0.01 0.02 -0.02 -0.04 3.93 3.89 1v60A17 GLU 95 H -0.01 0.02 -0.31 -0.55 8.60 7.74 1v60A17 GLU 95 HA -0.01 0.29 0.71 -0.75 4.29 4.53 1v60A17 GLU 95 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1v60A17 GLU 95 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1v60A17 GLU 95 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 1v60A17 GLU 95 HG3 -0.00 -0.01 -0.16 -0.04 2.34 2.13 1v60A17 GLU 96 H -0.03 0.02 -0.23 -0.55 8.60 7.81 1v60A17 GLU 96 HA -0.01 0.05 0.34 -0.75 4.29 3.92 1v60A17 GLU 96 HB2 -0.07 0.11 0.14 -0.04 2.09 2.24 1v60A17 GLU 96 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.84 1v60A17 GLU 96 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 1v60A17 GLU 96 HG3 -0.05 0.03 0.03 -0.04 2.34 2.30 1v60A17 LEU 97 H -0.12 0.35 -0.07 -0.55 8.37 7.99 1v60A17 LEU 97 HA -0.05 0.07 0.27 -0.75 4.35 3.89 1v60A17 LEU 97 HB2 -0.30 0.08 0.01 -0.04 1.64 1.39 1v60A17 LEU 97 HB3 -0.19 0.02 -0.08 -0.04 1.64 1.35 1v60A17 LEU 97 HG -1.16 0.00 -0.05 -0.04 1.64 0.39 1v60A17 LEU 97 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1v60A17 LEU 97 HD23 -0.39 0.02 -0.01 -0.04 0.89 0.47 1v60A17 ALA 98 H -0.03 -0.04 -1.21 -0.55 8.40 6.58 1v60A17 ALA 98 HA 0.01 0.13 0.78 -0.75 4.34 4.51 1v60A17 ALA 98 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1v60A17 GLY 99 H 0.02 0.34 -0.49 -0.55 8.43 7.76 1v60A17 GLY 99 HA2 0.01 -0.05 0.32 -0.51 4.01 3.78 1v60A17 GLY 99 HA3 0.01 0.10 0.48 -0.51 4.01 4.08 1v60A17 PRO 100 HA 0.01 0.07 0.53 -0.51 4.44 4.54 1v60A17 PRO 100 HB2 0.08 0.06 0.01 -0.04 2.28 2.39 1v60A17 PRO 100 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1v60A17 PRO 100 HG2 0.04 -0.06 0.09 -0.04 2.03 2.06 1v60A17 PRO 100 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 1v60A17 PRO 100 HD2 0.01 0.38 0.26 -0.04 3.68 4.30 1v60A17 PRO 100 HD3 0.01 0.11 0.16 -0.04 3.65 3.89 1v60A17 VAL 101 H 0.06 0.26 0.01 -0.55 8.24 8.02 1v60A17 VAL 101 HA 0.18 0.07 0.63 -0.75 4.13 4.26 1v60A17 VAL 101 HB 0.04 -0.02 -0.36 -0.04 2.12 1.74 1v60A17 VAL 101 HG13 0.20 -0.01 -0.17 -0.04 0.97 0.95 1v60A17 VAL 101 HG23 0.08 -0.01 -0.09 -0.04 0.95 0.89 1v60A17 HIS 102 H 0.34 0.04 0.24 -0.55 8.41 8.49 1v60A17 HIS 102 HA 0.03 0.36 0.91 -0.75 4.63 5.19 1v60A17 HIS 102 HB2 0.04 -0.00 0.10 -0.04 3.26 3.36 1v60A17 HIS 102 HB3 0.03 0.12 -0.05 -0.04 3.20 3.26 1v60A17 HIS 102 HD2 0.18 -0.09 -0.07 -0.04 6.97 6.96 1v60A17 HIS 102 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.61 1v60A17 ALA 103 H 0.35 0.12 -0.05 -0.55 8.40 8.27 1v60A17 ALA 103 HA 0.00 0.14 0.50 -0.75 4.34 4.22 1v60A17 ALA 103 HB3 -0.11 0.03 0.01 -0.04 1.41 1.29 1v60A17 LEU 104 H 0.06 0.29 0.02 -0.55 8.37 8.19 1v60A17 LEU 104 HA 0.06 0.11 1.06 -0.75 4.35 4.83 1v60A17 LEU 104 HB2 0.21 0.03 -0.06 -0.04 1.64 1.77 1v60A17 LEU 104 HB3 0.08 0.01 -0.04 -0.04 1.64 1.66 1v60A17 LEU 104 HG 0.04 -0.02 -0.33 -0.04 1.64 1.29 1v60A17 LEU 104 HD13 0.07 0.05 -0.53 -0.04 0.93 0.48 1v60A17 LEU 104 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.69 1v60A17 ALA 105 H -0.00 0.45 0.21 -0.55 8.40 8.50 1v60A17 ALA 105 HA 0.02 0.08 0.59 -0.75 4.34 4.28 1v60A17 ALA 105 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1v60A17 ILE 106 H -0.13 0.22 0.27 -0.55 8.25 8.07 1v60A17 ILE 106 HA -0.12 0.07 0.71 -0.75 4.18 4.09 1v60A17 ILE 106 HB -1.03 -0.00 0.13 -0.04 1.89 0.95 1v60A17 ILE 106 HG12 -0.06 -0.07 -0.19 -0.04 1.49 1.13 1v60A17 ILE 106 HG13 -0.06 0.23 0.02 -0.04 1.21 1.36 1v60A17 ILE 106 HG23 -0.28 -0.02 -0.16 -0.04 0.93 0.44 1v60A17 ILE 106 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 1v60A17 GLN 107 H -0.09 0.35 0.18 -0.55 8.47 8.37 1v60A17 GLN 107 HA -0.01 0.18 1.01 -0.75 4.36 4.78 1v60A17 GLN 107 HB2 0.02 0.24 0.21 -0.04 2.15 2.59 1v60A17 GLN 107 HB3 0.04 -0.12 0.29 -0.04 2.02 2.19 1v60A17 GLN 107 HG2 0.09 -0.01 -0.06 -0.04 2.40 2.37 1v60A17 GLN 107 HG3 0.04 0.03 0.02 -0.04 2.39 2.44 1v60A17 GLN 107 HE21 0.04 0.01 -0.08 -0.04 6.97 6.89 1v60A17 GLN 107 HE22 0.03 0.03 -0.17 -0.04 7.69 7.54 1v60A17 ALA 108 H -0.07 0.25 0.05 -0.55 8.40 8.08 1v60A17 ALA 108 HA -0.39 0.12 0.84 -0.75 4.34 4.15 1v60A17 ALA 108 HB3 -0.62 0.01 0.05 -0.04 1.41 0.80 1v60A17 LYS 109 H 0.02 0.48 0.32 -0.55 8.42 8.68 1v60A17 LYS 109 HA 0.08 0.18 0.87 -0.75 4.32 4.69 1v60A17 LYS 109 HB2 0.21 0.10 0.03 -0.04 1.87 2.17 1v60A17 LYS 109 HB3 0.18 -0.15 0.13 -0.04 1.79 1.91 1v60A17 LYS 109 HG2 0.06 0.09 -0.88 -0.04 1.46 0.69 1v60A17 LYS 109 HG3 0.15 0.07 -0.30 -0.04 1.46 1.34 1v60A17 LYS 109 HD2 0.18 0.05 -0.11 -0.04 1.69 1.77 1v60A17 LYS 109 HD3 0.10 -0.04 -0.05 -0.04 1.68 1.64 1v60A17 LYS 109 HE2 0.06 -0.02 -0.12 -0.04 2.99 2.87 1v60A17 LYS 109 HE3 0.09 0.01 -0.09 -0.04 2.99 2.97 1v60A17 THR 110 H 0.15 0.07 0.23 -0.55 8.28 8.18 1v60A17 THR 110 HA 0.14 0.58 0.95 -0.75 4.39 5.30 1v60A17 THR 110 HB 0.08 -0.06 0.09 -0.04 4.32 4.39 1v60A17 THR 110 HG23 0.12 0.03 -0.23 -0.04 1.22 1.11 1v60A17 PRO 111 HA 0.12 0.15 0.40 -0.51 4.44 4.60 1v60A17 PRO 111 HB2 0.04 0.10 0.03 -0.04 2.28 2.41 1v60A17 PRO 111 HB3 0.01 0.07 0.01 -0.04 2.02 2.07 1v60A17 PRO 111 HG2 0.02 0.10 -0.04 -0.04 2.03 2.07 1v60A17 PRO 111 HG3 0.00 -0.01 -0.09 -0.04 2.03 1.89 1v60A17 PRO 111 HD2 0.05 0.10 0.07 -0.04 3.68 3.87 1v60A17 PRO 111 HD3 0.05 0.29 -0.52 -0.04 3.65 3.42 1v60A17 ALA 112 H 0.10 -0.11 -0.58 -0.55 8.40 7.27 1v60A17 ALA 112 HA 0.07 0.29 0.84 -0.75 4.34 4.78 1v60A17 ALA 112 HB3 0.05 0.03 -0.01 -0.04 1.41 1.43 1v60A17 GLN 113 H 0.12 -0.07 -0.07 -0.55 8.47 7.90 1v60A17 GLN 113 HA 0.06 0.21 0.71 -0.75 4.36 4.58 1v60A17 GLN 113 HB2 0.12 -0.15 0.19 -0.04 2.15 2.26 1v60A17 GLN 113 HB3 0.07 0.10 0.04 -0.04 2.02 2.20 1v60A17 GLN 113 HG2 0.06 -0.04 -0.09 -0.04 2.40 2.28 1v60A17 GLN 113 HG3 0.07 -0.01 0.07 -0.04 2.39 2.47 1v60A17 GLN 113 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.91 1v60A17 GLN 113 HE22 0.02 0.04 0.00 -0.04 7.69 7.71 1v60A17 TRP 114 H 0.29 0.56 0.09 -0.55 7.97 8.36 1v60A17 TRP 114 HA 0.01 0.13 0.18 -0.75 4.62 4.19 1v60A17 TRP 114 HB2 0.03 -0.02 0.01 -0.04 3.23 3.20 1v60A17 TRP 114 HB3 0.02 -0.03 -0.01 -0.04 3.23 3.17 1v60A17 TRP 114 HD1 0.01 0.01 -0.28 -0.04 7.22 6.92 1v60A17 TRP 114 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 1v60A17 TRP 114 HE3 0.01 -0.04 -0.10 -0.04 7.59 7.42 1v60A17 TRP 114 HZ2 0.01 -0.05 0.06 -0.04 7.44 7.42 1v60A17 TRP 114 HZ3 0.01 -0.07 -0.16 -0.04 7.13 6.87 1v60A17 TRP 114 HH2 0.01 -0.13 -0.02 -0.04 7.19 7.01 1v60A17 ARG 115 H 0.13 -0.04 -1.17 -0.55 8.46 6.83 1v60A17 ARG 115 HA -0.03 0.06 0.23 -0.75 4.34 3.86 1v60A17 ARG 115 HB2 0.03 0.14 -0.05 -0.04 1.90 1.99 1v60A17 ARG 115 HB3 0.02 -0.01 -0.08 -0.04 1.80 1.69 1v60A17 ARG 115 HG2 0.12 -0.02 -0.06 -0.04 1.67 1.66 1v60A17 ARG 115 HG3 0.14 -0.09 -0.28 -0.04 1.67 1.40 1v60A17 ARG 115 HD2 0.07 0.09 0.12 -0.04 3.22 3.46 1v60A17 ARG 115 HD3 0.05 0.03 0.11 -0.04 3.22 3.37 1v60A17 GLU 116 H -0.02 0.20 -0.13 -0.55 8.60 8.10 1v60A17 GLU 116 HA -0.05 -0.03 0.31 -0.75 4.29 3.77 1v60A17 GLU 116 HB2 -0.03 -0.07 0.09 -0.04 2.09 2.04 1v60A17 GLU 116 HB3 -0.01 -0.04 0.18 -0.04 1.99 2.07 1v60A17 GLU 116 HG2 -0.07 0.10 -0.04 -0.04 2.34 2.29 1v60A17 GLU 116 HG3 -0.07 -0.03 -0.32 -0.04 2.34 1.89 1v60A17 ASN 117 H -0.22 0.21 -0.81 -0.55 8.53 7.17 1v60A17 ASN 117 HA -0.23 0.13 0.57 -0.75 4.76 4.47 1v60A17 ASN 117 HB2 -0.13 0.08 -0.05 -0.04 2.88 2.74 1v60A17 ASN 117 HB3 -0.15 -0.07 -0.03 -0.04 2.79 2.49 1v60A17 ASN 117 HD21 -0.10 -0.11 -0.01 -0.04 7.03 6.76 1v60A17 ASN 117 HD22 -0.11 0.16 0.02 -0.04 7.74 7.76 1v60A17 PRO 118 HA -3.07 0.09 0.49 -0.51 4.44 1.45 1v60A17 PRO 118 HB2 -0.27 -0.06 0.04 -0.04 2.28 1.95 1v60A17 PRO 118 HB3 -0.76 -0.00 0.04 -0.04 2.02 1.25 1v60A17 PRO 118 HG2 -0.19 -0.04 0.01 -0.04 2.03 1.76 1v60A17 PRO 118 HG3 -0.20 0.03 0.05 -0.04 2.03 1.87 1v60A17 PRO 118 HD2 -0.27 0.00 0.14 -0.04 3.68 3.51 1v60A17 PRO 118 HD3 -0.29 0.47 0.05 -0.04 3.65 3.84 1v60A17 GLN 119 H -0.43 0.05 -0.58 -0.55 8.47 6.97 1v60A17 GLN 119 HA -0.15 0.09 0.73 -0.75 4.36 4.27 1v60A17 GLN 119 HB2 -0.13 -0.02 -0.00 -0.04 2.15 1.96 1v60A17 GLN 119 HB3 -0.14 -0.01 0.02 -0.04 2.02 1.86 1v60A17 GLN 119 HG2 -0.05 0.09 -0.23 -0.04 2.40 2.17 1v60A17 GLN 119 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.31 1v60A17 GLN 119 HE21 -0.02 0.04 -0.04 -0.04 6.97 6.91 1v60A17 GLN 119 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.59 1v60A17 LEU 120 H 0.03 0.12 0.12 -0.55 8.37 8.09 1v60A17 LEU 120 HA 0.02 0.16 0.56 -0.75 4.35 4.34 1v60A17 LEU 120 HB2 0.15 -0.04 -0.00 -0.04 1.64 1.71 1v60A17 LEU 120 HB3 0.12 -0.01 -0.13 -0.04 1.64 1.58 1v60A17 LEU 120 HG 0.49 0.09 -0.19 -0.04 1.64 2.00 1v60A17 LEU 120 HD13 0.30 -0.00 -0.07 -0.04 0.93 1.12 1v60A17 LEU 120 HD23 0.30 0.01 -0.10 -0.04 0.89 1.06 1v60A17 ASP 121 H 0.03 0.19 0.01 -0.55 8.40 8.08 1v60A17 ASP 121 HA 0.01 0.17 0.75 -0.75 4.63 4.81 1v60A17 ASP 121 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 1v60A17 ASP 121 HB3 0.00 0.01 -0.01 -0.04 2.70 2.66 1v60A17 ILE 122 H 0.02 0.20 -0.06 -0.55 8.25 7.86 1v60A17 ILE 122 HA 0.03 0.20 0.84 -0.75 4.18 4.49 1v60A17 ILE 122 HB 0.04 0.01 0.01 -0.04 1.89 1.91 1v60A17 ILE 122 HG12 0.05 0.04 -0.26 -0.04 1.49 1.28 1v60A17 ILE 122 HG13 0.06 -0.08 -0.46 -0.04 1.21 0.68 1v60A17 ILE 122 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.72 1v60A17 ILE 122 HD13 0.07 0.01 -0.19 -0.04 0.88 0.73 1v60A17 SER 123 H 0.02 0.19 0.10 -0.55 8.46 8.22 1v60A17 SER 123 HA 0.01 0.18 0.72 -0.75 4.49 4.65 1v60A17 SER 123 HB2 0.01 0.07 -0.01 -0.04 3.95 3.98 1v60A17 SER 123 HB3 0.01 0.03 -0.19 -0.04 3.93 3.74 1v60A17 PRO 124 HA 0.00 0.16 0.54 -0.51 4.44 4.64 1v60A17 PRO 124 HB2 -0.00 0.03 -0.08 -0.04 2.28 2.19 1v60A17 PRO 124 HB3 -0.00 0.04 0.03 -0.04 2.02 2.04 1v60A17 PRO 124 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 1v60A17 PRO 124 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 1v60A17 PRO 124 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1v60A17 PRO 124 HD3 0.00 0.14 0.13 -0.04 3.65 3.88 1v60A17 PRO 125 HA 0.00 0.08 0.48 -0.51 4.44 4.50 1v60A17 PRO 125 HB2 0.00 -0.01 0.18 -0.04 2.28 2.41 1v60A17 PRO 125 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1v60A17 PRO 125 HG2 -0.00 0.02 0.14 -0.04 2.03 2.15 1v60A17 PRO 125 HG3 0.00 0.05 0.11 -0.04 2.03 2.16 1v60A17 PRO 125 HD2 -0.00 0.07 0.15 -0.04 3.68 3.86 1v60A17 PRO 125 HD3 0.00 0.22 0.29 -0.04 3.65 4.12 1v60A17 CYS 126 H 0.00 0.39 0.14 -0.55 8.50 8.48 1v60A17 CYS 126 HA -0.00 0.19 0.78 -0.75 4.58 4.80 1v60A17 CYS 126 HB2 -0.00 0.09 0.10 -0.04 2.97 3.11 1v60A17 CYS 126 HB3 -0.00 -0.03 0.17 -0.04 2.97 3.07 1v60A17 LEU 127 H 0.00 0.32 -0.22 -0.55 8.37 7.92 1v60A17 LEU 127 HA 0.00 0.13 0.81 -0.75 4.35 4.54 1v60A17 LEU 127 HB2 0.00 -0.01 -0.04 -0.04 1.64 1.55 1v60A17 LEU 127 HB3 0.00 0.02 0.02 -0.04 1.64 1.64 1v60A17 LEU 127 HG 0.00 -0.05 0.01 -0.04 1.64 1.56 1v60A17 LEU 127 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1v60A17 LEU 127 HD23 0.00 0.00 -0.04 -0.04 0.89 0.82 1v60A17 GLY 128 H 0.00 0.18 0.06 -0.55 8.43 8.12 1v60A17 GLY 128 HA2 0.00 0.24 0.67 -0.51 4.01 4.41 1v60A17 GLY 128 HA3 0.00 0.06 0.14 -0.51 4.01 3.69