============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 9.103 1.630 -6.547 -99.200 -91.000 HIS 14 0.900 18.114 6.847 3.389 -99.200 -91.000 PHE 26 1.000 14.923 -7.791 -8.781 -99.200 -91.000 TYR 28 0.840 19.499 1.996 -13.355 -99.200 -91.000 HIS 30 0.900 13.266 -6.123 -11.338 -99.200 -91.000 TYR 31 0.840 13.988 3.805 -8.090 -99.200 -91.000 PHE 49 1.000 30.888 -0.334 -14.791 -99.200 -91.000 TRP 55 1.040 19.699 1.146 -21.790 -99.200 -91.000 TRP6 55 1.020 19.093 -0.132 -23.668 -99.200 -91.000 TRP 58 1.040 14.182 -0.101 -17.674 -99.200 -91.000 TRP6 58 1.020 14.647 2.148 -18.166 -99.200 -91.000 TYR 73 0.840 13.073 -0.863 -5.698 -99.200 -91.000 TYR 84 0.840 24.136 -6.471 0.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvlA18 SER 1 HA -0.00 0.03 0.23 -0.75 4.49 3.99 1nvlA18 SER 1 HB2 -0.13 -0.05 0.06 -0.04 3.95 3.78 1nvlA18 SER 1 HB3 -0.06 -0.02 -0.05 -0.04 3.93 3.75 1nvlA18 GLN 2 H 0.05 0.24 -0.03 -0.55 8.47 8.17 1nvlA18 GLN 2 HA 0.04 0.20 0.81 -0.75 4.36 4.65 1nvlA18 GLN 2 HB2 0.00 0.08 0.06 -0.04 2.15 2.26 1nvlA18 GLN 2 HB3 0.04 -0.01 0.22 -0.04 2.02 2.23 1nvlA18 GLN 2 HG2 0.06 -0.10 -0.01 -0.04 2.40 2.31 1nvlA18 GLN 2 HG3 0.04 0.08 0.06 -0.04 2.39 2.53 1nvlA18 GLN 2 HE21 0.08 0.03 -0.01 -0.04 6.97 7.03 1nvlA18 GLN 2 HE22 0.04 0.04 0.03 -0.04 7.69 7.76 1nvlA18 ALA 3 H 0.06 0.39 -0.16 -0.55 8.40 8.14 1nvlA18 ALA 3 HA 0.09 0.08 0.28 -0.75 4.34 4.03 1nvlA18 ALA 3 HB3 0.04 0.05 0.04 -0.04 1.41 1.51 1nvlA18 GLU 4 H 0.09 0.12 -0.43 -0.55 8.60 7.83 1nvlA18 GLU 4 HA 0.07 0.07 0.45 -0.75 4.29 4.12 1nvlA18 GLU 4 HB2 0.09 0.01 0.11 -0.04 2.09 2.27 1nvlA18 GLU 4 HB3 0.09 0.04 0.03 -0.04 1.99 2.11 1nvlA18 GLU 4 HG2 0.05 -0.06 -0.01 -0.04 2.34 2.28 1nvlA18 GLU 4 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 1nvlA18 PHE 5 H 0.25 0.76 0.04 -0.55 8.34 8.84 1nvlA18 PHE 5 HA 0.18 0.07 0.46 -0.75 4.62 4.58 1nvlA18 PHE 5 HB2 0.07 -0.02 0.11 -0.04 3.15 3.27 1nvlA18 PHE 5 HB3 0.04 0.02 0.12 -0.04 3.06 3.20 1nvlA18 PHE 5 HD2 0.09 -0.02 -0.04 -0.04 7.28 7.27 1nvlA18 PHE 5 HE2 -0.51 0.04 -0.13 -0.04 7.38 6.74 1nvlA18 PHE 5 HZ -0.77 0.11 -0.06 -0.04 7.32 6.56 1nvlA18 ASP 6 H 0.26 0.11 -0.26 -0.55 8.40 7.97 1nvlA18 ASP 6 HA -0.17 0.07 0.35 -0.75 4.63 4.12 1nvlA18 ASP 6 HB2 0.08 0.06 0.11 -0.04 2.71 2.92 1nvlA18 ASP 6 HB3 0.07 0.04 0.01 -0.04 2.70 2.78 1nvlA18 LYS 7 H 0.04 0.67 -0.18 -0.55 8.42 8.40 1nvlA18 LYS 7 HA 0.01 0.00 0.38 -0.75 4.32 3.96 1nvlA18 LYS 7 HB2 0.03 -0.01 0.07 -0.04 1.87 1.91 1nvlA18 LYS 7 HB3 0.03 0.07 0.12 -0.04 1.79 1.98 1nvlA18 LYS 7 HG2 0.01 0.02 -0.23 -0.04 1.46 1.22 1nvlA18 LYS 7 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 1nvlA18 LYS 7 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1nvlA18 LYS 7 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1nvlA18 LYS 7 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1nvlA18 LYS 7 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1nvlA18 ALA 8 H 0.01 0.40 -0.38 -0.55 8.40 7.88 1nvlA18 ALA 8 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 1nvlA18 ALA 8 HB3 0.03 0.05 0.19 -0.04 1.41 1.64 1nvlA18 ALA 9 H -0.08 0.64 -0.15 -0.55 8.40 8.27 1nvlA18 ALA 9 HA 0.07 -0.05 0.38 -0.75 4.34 3.99 1nvlA18 ALA 9 HB3 -0.13 0.04 0.10 -0.04 1.41 1.38 1nvlA18 GLU 10 H -0.01 0.65 -0.04 -0.55 8.60 8.66 1nvlA18 GLU 10 HA 0.05 -0.02 0.34 -0.75 4.29 3.90 1nvlA18 GLU 10 HB2 0.04 0.12 0.20 -0.04 2.09 2.41 1nvlA18 GLU 10 HB3 0.13 -0.03 -0.02 -0.04 1.99 2.03 1nvlA18 GLU 10 HG2 0.07 -0.03 0.02 -0.04 2.34 2.35 1nvlA18 GLU 10 HG3 0.03 0.08 0.01 -0.04 2.34 2.42 1nvlA18 GLU 11 H 0.04 0.63 -0.17 -0.55 8.60 8.55 1nvlA18 GLU 11 HA 0.09 -0.02 0.30 -0.75 4.29 3.90 1nvlA18 GLU 11 HB2 -0.01 0.14 0.19 -0.04 2.09 2.38 1nvlA18 GLU 11 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.89 1nvlA18 GLU 11 HG2 -0.01 -0.09 0.00 -0.04 2.34 2.21 1nvlA18 GLU 11 HG3 -0.00 0.11 -0.03 -0.04 2.34 2.37 1nvlA18 VAL 12 H -0.03 0.81 0.04 -0.55 8.24 8.51 1nvlA18 VAL 12 HA -0.05 -0.04 0.42 -0.75 4.13 3.71 1nvlA18 VAL 12 HB -0.13 0.09 0.10 -0.04 2.12 2.14 1nvlA18 VAL 12 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.83 1nvlA18 VAL 12 HG23 -0.13 -0.03 0.01 -0.04 0.95 0.75 1nvlA18 LYS 13 H -0.06 0.80 -0.06 -0.55 8.42 8.54 1nvlA18 LYS 13 HA -0.11 -0.03 0.36 -0.75 4.32 3.77 1nvlA18 LYS 13 HB2 -0.14 0.20 0.12 -0.04 1.87 2.00 1nvlA18 LYS 13 HB3 -0.20 -0.08 0.02 -0.04 1.79 1.49 1nvlA18 LYS 13 HG2 -0.16 -0.07 -0.01 -0.04 1.46 1.18 1nvlA18 LYS 13 HG3 -0.17 0.11 -0.04 -0.04 1.46 1.32 1nvlA18 LYS 13 HD2 -0.18 -0.05 -0.07 -0.04 1.69 1.34 1nvlA18 LYS 13 HD3 -0.11 -0.00 -0.06 -0.04 1.68 1.46 1nvlA18 LYS 13 HE2 -0.11 0.02 -0.02 -0.04 2.99 2.84 1nvlA18 LYS 13 HE3 -0.10 -0.03 -0.03 -0.04 2.99 2.79 1nvlA18 HIS 14 H 0.02 0.29 -0.68 -0.55 8.41 7.50 1nvlA18 HIS 14 HA -0.03 0.03 0.55 -0.75 4.63 4.42 1nvlA18 HIS 14 HB2 -0.03 0.09 0.12 -0.04 3.26 3.40 1nvlA18 HIS 14 HB3 -0.02 -0.12 0.03 -0.04 3.20 3.05 1nvlA18 HIS 14 HD2 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1nvlA18 HIS 14 HE1 -0.02 -0.09 -0.07 -0.04 7.75 7.53 1nvlA18 LEU 15 H -0.00 0.47 -0.26 -0.55 8.37 8.03 1nvlA18 LEU 15 HA 0.01 -0.12 0.31 -0.75 4.35 3.80 1nvlA18 LEU 15 HB2 -0.07 0.20 0.13 -0.04 1.64 1.86 1nvlA18 LEU 15 HB3 -0.08 -0.05 -0.06 -0.04 1.64 1.42 1nvlA18 LEU 15 HG -0.01 0.10 0.08 -0.04 1.64 1.77 1nvlA18 LEU 15 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 1nvlA18 LEU 15 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.74 1nvlA18 LYS 16 H 0.01 0.11 0.19 -0.55 8.42 8.18 1nvlA18 LYS 16 HA -0.01 0.09 0.37 -0.75 4.32 4.02 1nvlA18 LYS 16 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 1nvlA18 LYS 16 HB3 0.02 0.03 0.17 -0.04 1.79 1.97 1nvlA18 LYS 16 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 1nvlA18 LYS 16 HG3 0.03 0.02 -0.11 -0.04 1.46 1.35 1nvlA18 LYS 16 HD2 0.02 -0.07 0.03 -0.04 1.69 1.62 1nvlA18 LYS 16 HD3 0.02 -0.00 0.06 -0.04 1.68 1.72 1nvlA18 LYS 16 HE2 0.04 -0.02 0.07 -0.04 2.99 3.04 1nvlA18 LYS 16 HE3 0.02 -0.09 0.07 -0.04 2.99 2.95 1nvlA18 THR 17 H -0.03 0.02 -0.58 -0.55 8.28 7.14 1nvlA18 THR 17 HA -0.06 0.07 0.84 -0.75 4.39 4.48 1nvlA18 THR 17 HB 0.06 0.03 0.07 -0.04 4.32 4.44 1nvlA18 THR 17 HG23 0.02 -0.00 -0.20 -0.04 1.22 1.00 1nvlA18 LYS 18 H -0.10 0.18 0.09 -0.55 8.42 8.03 1nvlA18 LYS 18 HA -0.15 0.09 0.32 -0.75 4.32 3.83 1nvlA18 LYS 18 HB2 -0.06 -0.05 0.07 -0.04 1.87 1.78 1nvlA18 LYS 18 HB3 -0.06 0.01 0.09 -0.04 1.79 1.79 1nvlA18 LYS 18 HG2 -0.05 -0.05 0.11 -0.04 1.46 1.43 1nvlA18 LYS 18 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.41 1nvlA18 LYS 18 HD2 -0.03 -0.04 0.07 -0.04 1.69 1.64 1nvlA18 LYS 18 HD3 -0.06 0.09 0.10 -0.04 1.68 1.76 1nvlA18 LYS 18 HE2 -0.03 -0.03 0.22 -0.04 2.99 3.10 1nvlA18 LYS 18 HE3 -0.02 -0.09 0.08 -0.04 2.99 2.92 1nvlA18 PRO 19 HA -0.67 0.09 0.44 -0.51 4.44 3.79 1nvlA18 PRO 19 HB2 -0.10 -0.08 -0.03 -0.04 2.28 2.02 1nvlA18 PRO 19 HB3 -0.17 -0.02 0.11 -0.04 2.02 1.91 1nvlA18 PRO 19 HG2 -0.21 -0.01 0.03 -0.04 2.03 1.81 1nvlA18 PRO 19 HG3 -0.75 0.28 0.12 -0.04 2.03 1.64 1nvlA18 PRO 19 HD2 -0.16 -0.02 0.13 -0.04 3.68 3.59 1nvlA18 PRO 19 HD3 -0.24 0.20 0.09 -0.04 3.65 3.66 1nvlA18 ALA 20 H 0.15 0.14 0.15 -0.55 8.40 8.30 1nvlA18 ALA 20 HA 0.04 0.09 0.40 -0.75 4.34 4.12 1nvlA18 ALA 20 HB3 0.08 0.02 0.12 -0.04 1.41 1.59 1nvlA18 ASP 21 H 0.03 0.17 0.18 -0.55 8.40 8.23 1nvlA18 ASP 21 HA 0.01 0.11 0.37 -0.75 4.63 4.37 1nvlA18 ASP 21 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 1nvlA18 ASP 21 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.69 1nvlA18 GLU 22 H 0.04 0.12 -0.14 -0.55 8.60 8.07 1nvlA18 GLU 22 HA 0.07 0.02 0.32 -0.75 4.29 3.94 1nvlA18 GLU 22 HB2 0.05 -0.01 0.03 -0.04 2.09 2.11 1nvlA18 GLU 22 HB3 0.06 0.07 -0.02 -0.04 1.99 2.07 1nvlA18 GLU 22 HG2 0.05 0.04 0.03 -0.04 2.34 2.42 1nvlA18 GLU 22 HG3 0.04 -0.08 0.06 -0.04 2.34 2.32 1nvlA18 GLU 23 H 0.06 0.20 -0.46 -0.55 8.60 7.85 1nvlA18 GLU 23 HA 0.06 0.03 0.45 -0.75 4.29 4.08 1nvlA18 GLU 23 HB2 0.05 0.08 0.01 -0.04 2.09 2.20 1nvlA18 GLU 23 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 1nvlA18 GLU 23 HG2 0.03 -0.04 -0.04 -0.04 2.34 2.25 1nvlA18 GLU 23 HG3 0.08 -0.06 0.04 -0.04 2.34 2.35 1nvlA18 MET 24 H 0.04 0.54 -0.13 -0.55 8.47 8.38 1nvlA18 MET 24 HA 0.06 0.04 0.32 -0.75 4.52 4.18 1nvlA18 MET 24 HB2 0.01 0.02 0.19 -0.04 2.15 2.33 1nvlA18 MET 24 HB3 0.00 -0.05 -0.02 -0.04 2.03 1.93 1nvlA18 MET 24 HG2 -0.03 -0.01 -0.06 -0.04 2.63 2.49 1nvlA18 MET 24 HG3 -0.01 0.16 -0.40 -0.04 2.56 2.28 1nvlA18 MET 24 HE3 -0.03 -0.01 -0.04 -0.04 2.10 1.98 1nvlA18 LEU 25 H 0.07 0.84 -0.12 -0.55 8.37 8.62 1nvlA18 LEU 25 HA 0.13 -0.05 0.32 -0.75 4.35 3.99 1nvlA18 LEU 25 HB2 0.10 0.12 0.14 -0.04 1.64 1.95 1nvlA18 LEU 25 HB3 0.11 -0.00 -0.05 -0.04 1.64 1.65 1nvlA18 LEU 25 HG 0.02 0.05 -0.14 -0.04 1.64 1.53 1nvlA18 LEU 25 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 1nvlA18 LEU 25 HD23 0.03 -0.00 -0.20 -0.04 0.89 0.67 1nvlA18 PHE 26 H 0.23 0.63 -0.21 -0.55 8.34 8.43 1nvlA18 PHE 26 HA 0.13 -0.01 0.41 -0.75 4.62 4.39 1nvlA18 PHE 26 HB2 -0.01 0.00 0.14 -0.04 3.15 3.24 1nvlA18 PHE 26 HB3 -0.02 0.11 0.24 -0.04 3.06 3.34 1nvlA18 PHE 26 HD2 -0.10 0.03 -0.22 -0.04 7.28 6.95 1nvlA18 PHE 26 HE2 -0.16 -0.01 -0.17 -0.04 7.38 7.00 1nvlA18 PHE 26 HZ -0.25 -0.05 -0.13 -0.04 7.32 6.85 1nvlA18 ILE 27 H 0.33 0.71 -0.00 -0.55 8.25 8.74 1nvlA18 ILE 27 HA 0.49 -0.07 0.36 -0.75 4.18 4.20 1nvlA18 ILE 27 HB 0.16 0.16 0.20 -0.04 1.89 2.36 1nvlA18 ILE 27 HG12 0.11 0.01 0.05 -0.04 1.49 1.63 1nvlA18 ILE 27 HG13 0.00 -0.01 -0.07 -0.04 1.21 1.09 1nvlA18 ILE 27 HG23 0.16 -0.01 -0.11 -0.04 0.93 0.92 1nvlA18 ILE 27 HD13 -0.19 -0.03 -0.00 -0.04 0.88 0.61 1nvlA18 TYR 28 H 0.26 0.74 -0.19 -0.55 8.29 8.55 1nvlA18 TYR 28 HA 0.07 0.02 0.52 -0.75 4.56 4.41 1nvlA18 TYR 28 HB2 0.03 -0.01 0.01 -0.04 3.06 3.05 1nvlA18 TYR 28 HB3 0.03 -0.01 0.11 -0.04 2.98 3.07 1nvlA18 TYR 28 HD2 0.01 0.10 -0.04 -0.04 7.15 7.18 1nvlA18 TYR 28 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 1nvlA18 SER 29 H 0.17 0.67 0.09 -0.55 8.46 8.84 1nvlA18 SER 29 HA -0.17 -0.01 0.32 -0.75 4.49 3.88 1nvlA18 SER 29 HB2 -0.01 0.11 -0.12 -0.04 3.95 3.89 1nvlA18 SER 29 HB3 0.11 -0.13 -0.17 -0.04 3.93 3.70 1nvlA18 HIS 30 H 0.14 0.71 -0.11 -0.55 8.41 8.61 1nvlA18 HIS 30 HA -0.16 -0.03 0.51 -0.75 4.63 4.20 1nvlA18 HIS 30 HB2 0.08 0.15 0.08 -0.04 3.26 3.53 1nvlA18 HIS 30 HB3 0.15 -0.00 0.05 -0.04 3.20 3.35 1nvlA18 HIS 30 HD2 -0.05 -0.04 0.03 -0.04 6.97 6.87 1nvlA18 HIS 30 HE1 -0.57 -0.00 -0.02 -0.04 7.75 7.12 1nvlA18 TYR 31 H 0.23 0.73 0.03 -0.55 8.29 8.72 1nvlA18 TYR 31 HA -0.31 -0.08 0.34 -0.75 4.56 3.76 1nvlA18 TYR 31 HB2 -0.18 0.01 0.20 -0.04 3.06 3.05 1nvlA18 TYR 31 HB3 -0.18 0.07 0.22 -0.04 2.98 3.05 1nvlA18 TYR 31 HD2 -0.68 -0.00 -0.08 -0.04 7.15 6.35 1nvlA18 TYR 31 HE2 -0.23 -0.03 -0.05 -0.04 6.85 6.50 1nvlA18 LYS 32 H -0.46 0.75 -0.32 -0.55 8.42 7.84 1nvlA18 LYS 32 HA -0.78 -0.05 0.49 -0.75 4.32 3.23 1nvlA18 LYS 32 HB2 -1.31 0.20 0.21 -0.04 1.87 0.93 1nvlA18 LYS 32 HB3 -2.96 -0.03 0.03 -0.04 1.79 -1.21 1nvlA18 LYS 32 HG2 -1.29 0.05 0.06 -0.04 1.46 0.24 1nvlA18 LYS 32 HG3 -1.93 -0.06 -0.08 -0.04 1.46 -0.66 1nvlA18 LYS 32 HD2 -0.70 -0.02 0.01 -0.04 1.69 0.93 1nvlA18 LYS 32 HD3 -0.88 -0.05 -0.02 -0.04 1.68 0.69 1nvlA18 LYS 32 HE2 -1.47 0.01 -0.01 -0.04 2.99 1.49 1nvlA18 LYS 32 HE3 -1.56 0.02 0.02 -0.04 2.99 1.42 1nvlA18 GLN 33 H -0.64 0.72 0.08 -0.55 8.47 8.08 1nvlA18 GLN 33 HA 0.05 0.29 0.58 -0.75 4.36 4.53 1nvlA18 GLN 33 HB2 -0.26 0.27 0.37 -0.04 2.15 2.49 1nvlA18 GLN 33 HB3 -0.20 -0.18 0.11 -0.04 2.02 1.71 1nvlA18 GLN 33 HG2 0.19 0.24 0.17 -0.04 2.40 2.96 1nvlA18 GLN 33 HG3 -0.11 -0.20 0.03 -0.04 2.39 2.07 1nvlA18 GLN 33 HE21 0.03 0.56 -0.09 -0.04 6.97 7.42 1nvlA18 GLN 33 HE22 -0.02 0.02 -0.35 -0.04 7.69 7.30 1nvlA18 ALA 34 H -0.28 0.76 -0.00 -0.55 8.40 8.33 1nvlA18 ALA 34 HA -0.38 -0.14 0.36 -0.75 4.34 3.43 1nvlA18 ALA 34 HB3 -0.76 -0.04 -0.09 -0.04 1.41 0.48 1nvlA18 THR 35 H -0.43 0.45 -0.52 -0.55 8.28 7.23 1nvlA18 THR 35 HA -0.25 0.04 0.78 -0.75 4.39 4.21 1nvlA18 THR 35 HB -0.25 -0.09 0.03 -0.04 4.32 3.97 1nvlA18 THR 35 HG23 -0.67 0.01 -0.02 -0.04 1.22 0.50 1nvlA18 VAL 36 H -0.28 0.66 0.28 -0.55 8.24 8.35 1nvlA18 VAL 36 HA -0.03 0.02 0.68 -0.75 4.13 4.04 1nvlA18 VAL 36 HB 0.02 0.08 0.07 -0.04 2.12 2.25 1nvlA18 VAL 36 HG13 0.30 -0.02 -0.11 -0.04 0.97 1.10 1nvlA18 VAL 36 HG23 -0.10 -0.04 0.02 -0.04 0.95 0.79 1nvlA18 GLY 37 H 0.01 0.30 0.27 -0.55 8.43 8.46 1nvlA18 GLY 37 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.81 1nvlA18 GLY 37 HA3 0.01 -0.02 0.86 -0.51 4.01 4.35 1nvlA18 ASP 38 H -0.01 0.05 0.14 -0.55 8.40 8.04 1nvlA18 ASP 38 HA -0.17 0.11 0.52 -0.75 4.63 4.33 1nvlA18 ASP 38 HB2 -0.12 -0.05 0.00 -0.04 2.71 2.50 1nvlA18 ASP 38 HB3 -0.16 0.20 0.30 -0.04 2.70 3.00 1nvlA18 ILE 39 H -0.50 0.20 0.23 -0.55 8.25 7.63 1nvlA18 ILE 39 HA -1.25 0.15 0.85 -0.75 4.18 3.17 1nvlA18 ILE 39 HB -2.17 0.09 -0.18 -0.04 1.89 -0.40 1nvlA18 ILE 39 HG12 -0.73 -0.04 -0.07 -0.04 1.49 0.61 1nvlA18 ILE 39 HG13 -1.97 -0.01 0.06 -0.04 1.21 -0.76 1nvlA18 ILE 39 HG23 -0.75 -0.01 0.02 -0.04 0.93 0.15 1nvlA18 ILE 39 HD13 -2.23 -0.02 -0.04 -0.04 0.88 -1.45 1nvlA18 ASN 40 H -0.20 0.02 0.15 -0.55 8.53 7.94 1nvlA18 ASN 40 HA -0.07 0.19 0.74 -0.75 4.76 4.87 1nvlA18 ASN 40 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.91 1nvlA18 ASN 40 HB3 -0.06 0.06 -0.12 -0.04 2.79 2.62 1nvlA18 ASN 40 HD21 -0.03 0.02 -0.20 -0.04 7.03 6.78 1nvlA18 ASN 40 HD22 0.04 0.04 -0.11 -0.04 7.74 7.67 1nvlA18 THR 41 H 0.03 -0.05 0.11 -0.55 8.28 7.82 1nvlA18 THR 41 HA 0.13 0.14 0.64 -0.75 4.39 4.54 1nvlA18 THR 41 HB 0.26 -0.07 0.16 -0.04 4.32 4.63 1nvlA18 THR 41 HG23 0.23 -0.02 0.03 -0.04 1.22 1.42 1nvlA18 GLU 42 H 0.10 0.06 0.11 -0.55 8.60 8.33 1nvlA18 GLU 42 HA -0.11 0.19 0.59 -0.75 4.29 4.21 1nvlA18 GLU 42 HB2 -0.14 -0.00 0.07 -0.04 2.09 1.98 1nvlA18 GLU 42 HB3 -0.04 0.04 0.04 -0.04 1.99 1.99 1nvlA18 GLU 42 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 1nvlA18 GLU 42 HG3 -0.08 0.02 -0.24 -0.04 2.34 2.00 1nvlA18 ARG 43 H -0.45 0.13 0.07 -0.55 8.46 7.66 1nvlA18 ARG 43 HA -1.87 0.18 0.66 -0.75 4.34 2.56 1nvlA18 ARG 43 HB2 -1.08 0.04 -0.00 -0.04 1.90 0.82 1nvlA18 ARG 43 HB3 -0.45 0.01 0.10 -0.04 1.80 1.41 1nvlA18 ARG 43 HG2 -0.28 -0.07 -0.13 -0.04 1.67 1.14 1nvlA18 ARG 43 HG3 -0.61 0.01 -0.01 -0.04 1.67 1.02 1nvlA18 ARG 43 HD2 -0.38 0.05 -0.05 -0.04 3.22 2.79 1nvlA18 ARG 43 HD3 -0.20 0.01 -0.03 -0.04 3.22 2.96 1nvlA18 PRO 44 HA -0.06 0.08 0.25 -0.51 4.44 4.20 1nvlA18 PRO 44 HB2 0.01 -0.22 -0.31 -0.04 2.28 1.71 1nvlA18 PRO 44 HB3 0.03 0.04 -0.05 -0.04 2.02 2.00 1nvlA18 PRO 44 HG2 0.10 0.03 0.10 -0.04 2.03 2.22 1nvlA18 PRO 44 HG3 0.15 0.10 0.07 -0.04 2.03 2.31 1nvlA18 PRO 44 HD2 -0.57 0.05 0.25 -0.04 3.68 3.38 1nvlA18 PRO 44 HD3 -0.31 0.28 0.17 -0.04 3.65 3.75 1nvlA18 GLY 45 H -0.04 0.05 -0.18 -0.55 8.43 7.72 1nvlA18 GLY 45 HA2 -0.02 0.02 0.29 -0.51 4.01 3.78 1nvlA18 GLY 45 HA3 -0.05 0.24 0.51 -0.51 4.01 4.20 1nvlA18 MET 46 H -0.01 0.68 -0.53 -0.55 8.47 8.06 1nvlA18 MET 46 HA 0.00 0.09 0.29 -0.75 4.52 4.14 1nvlA18 MET 46 HB2 0.05 -0.18 -0.08 -0.04 2.15 1.89 1nvlA18 MET 46 HB3 0.02 0.04 -0.09 -0.04 2.03 1.97 1nvlA18 MET 46 HG2 -0.00 0.04 0.05 -0.04 2.63 2.68 1nvlA18 MET 46 HG3 0.00 0.13 -0.02 -0.04 2.56 2.64 1nvlA18 MET 46 HE3 0.01 0.00 -0.02 -0.04 2.10 2.06 1nvlA18 LEU 47 H 0.11 -0.07 -0.19 -0.55 8.37 7.67 1nvlA18 LEU 47 HA -0.02 0.22 0.74 -0.75 4.35 4.53 1nvlA18 LEU 47 HB2 0.34 -0.21 0.12 -0.04 1.64 1.85 1nvlA18 LEU 47 HB3 -0.30 0.01 0.04 -0.04 1.64 1.35 1nvlA18 LEU 47 HG -0.06 0.12 -0.07 -0.04 1.64 1.59 1nvlA18 LEU 47 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.96 1nvlA18 LEU 47 HD23 -0.34 0.01 -0.01 -0.04 0.89 0.51 1nvlA18 ASP 48 H 0.26 -0.06 -0.01 -0.55 8.40 8.04 1nvlA18 ASP 48 HA 0.07 0.15 0.39 -0.75 4.63 4.48 1nvlA18 ASP 48 HB2 0.06 -0.02 0.03 -0.04 2.71 2.74 1nvlA18 ASP 48 HB3 0.03 0.28 0.39 -0.04 2.70 3.36 1nvlA18 PHE 49 H 0.39 0.13 0.02 -0.55 8.34 8.33 1nvlA18 PHE 49 HA 0.01 0.22 0.42 -0.75 4.62 4.53 1nvlA18 PHE 49 HB2 0.01 0.09 0.17 -0.04 3.15 3.39 1nvlA18 PHE 49 HB3 0.00 0.13 0.12 -0.04 3.06 3.28 1nvlA18 PHE 49 HD2 0.00 -0.04 0.00 -0.04 7.28 7.20 1nvlA18 PHE 49 HE2 -0.01 0.08 -0.01 -0.04 7.38 7.40 1nvlA18 PHE 49 HZ -0.02 0.13 -0.04 -0.04 7.32 7.35 1nvlA18 LYS 50 H -0.43 0.23 0.15 -0.55 8.42 7.82 1nvlA18 LYS 50 HA -0.31 0.06 0.36 -0.75 4.32 3.67 1nvlA18 LYS 50 HB2 -2.10 0.00 0.06 -0.04 1.87 -0.20 1nvlA18 LYS 50 HB3 -0.53 0.08 -0.02 -0.04 1.79 1.28 1nvlA18 LYS 50 HG2 -0.12 0.09 0.06 -0.04 1.46 1.45 1nvlA18 LYS 50 HG3 -0.16 -0.00 0.07 -0.04 1.46 1.33 1nvlA18 LYS 50 HD2 -0.04 0.01 0.10 -0.04 1.69 1.71 1nvlA18 LYS 50 HD3 0.14 -0.07 0.16 -0.04 1.68 1.86 1nvlA18 LYS 50 HE2 0.11 0.05 0.05 -0.04 2.99 3.16 1nvlA18 LYS 50 HE3 0.21 0.06 0.06 -0.04 2.99 3.27 1nvlA18 GLY 51 H -1.48 -0.01 -0.71 -0.55 8.43 5.68 1nvlA18 GLY 51 HA2 -0.11 0.11 0.30 -0.51 4.01 3.80 1nvlA18 GLY 51 HA3 0.06 -0.05 0.18 -0.51 4.01 3.70 1nvlA18 LYS 52 H -0.03 0.57 -0.18 -0.55 8.42 8.23 1nvlA18 LYS 52 HA 0.09 0.08 0.58 -0.75 4.32 4.32 1nvlA18 LYS 52 HB2 0.03 0.11 0.08 -0.04 1.87 2.06 1nvlA18 LYS 52 HB3 0.06 0.03 -0.02 -0.04 1.79 1.82 1nvlA18 LYS 52 HG2 -0.01 0.11 -0.01 -0.04 1.46 1.51 1nvlA18 LYS 52 HG3 -0.02 -0.19 -0.06 -0.04 1.46 1.15 1nvlA18 LYS 52 HD2 0.04 -0.26 -0.13 -0.04 1.69 1.31 1nvlA18 LYS 52 HD3 0.06 0.23 -0.06 -0.04 1.68 1.87 1nvlA18 LYS 52 HE2 0.01 -0.03 0.05 -0.04 2.99 2.97 1nvlA18 LYS 52 HE3 0.05 0.23 0.05 -0.04 2.99 3.28 1nvlA18 ALA 53 H -0.02 0.16 -0.12 -0.55 8.40 7.87 1nvlA18 ALA 53 HA 0.07 0.03 0.36 -0.75 4.34 4.05 1nvlA18 ALA 53 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1nvlA18 LYS 54 H -0.01 0.60 -0.26 -0.55 8.42 8.20 1nvlA18 LYS 54 HA 0.16 0.02 0.36 -0.75 4.32 4.11 1nvlA18 LYS 54 HB2 -0.06 0.00 0.05 -0.04 1.87 1.82 1nvlA18 LYS 54 HB3 -0.10 -0.06 0.01 -0.04 1.79 1.60 1nvlA18 LYS 54 HG2 -0.00 0.26 -0.03 -0.04 1.46 1.64 1nvlA18 LYS 54 HG3 0.05 0.00 -0.28 -0.04 1.46 1.19 1nvlA18 LYS 54 HD2 -0.74 0.00 -0.07 -0.04 1.69 0.83 1nvlA18 LYS 54 HD3 -0.26 -0.08 -0.13 -0.04 1.68 1.16 1nvlA18 LYS 54 HE2 -0.11 -0.13 -0.04 -0.04 2.99 2.67 1nvlA18 LYS 54 HE3 -0.05 0.08 0.01 -0.04 2.99 2.99 1nvlA18 TRP 55 H 0.35 0.62 -0.28 -0.55 7.97 8.11 1nvlA18 TRP 55 HA 0.38 0.16 0.71 -0.75 4.62 5.12 1nvlA18 TRP 55 HB2 0.13 0.04 0.17 -0.04 3.23 3.52 1nvlA18 TRP 55 HB3 0.08 0.01 0.20 -0.04 3.23 3.47 1nvlA18 TRP 55 HD1 0.24 -0.05 0.05 -0.04 7.22 7.42 1nvlA18 TRP 55 HE1 0.03 -0.13 -0.16 -0.04 10.20 9.90 1nvlA18 TRP 55 HE3 0.02 -0.01 -0.34 -0.04 7.59 7.22 1nvlA18 TRP 55 HZ2 -0.10 0.31 -0.20 -0.04 7.44 7.41 1nvlA18 TRP 55 HZ3 -0.03 -0.02 -0.09 -0.04 7.13 6.95 1nvlA18 TRP 55 HH2 -0.08 0.02 -0.09 -0.04 7.19 7.00 1nvlA18 ASP 56 H 0.37 0.48 0.13 -0.55 8.40 8.84 1nvlA18 ASP 56 HA 0.23 0.08 0.42 -0.75 4.63 4.60 1nvlA18 ASP 56 HB2 0.21 0.15 0.13 -0.04 2.71 3.15 1nvlA18 ASP 56 HB3 0.14 0.01 0.04 -0.04 2.70 2.84 1nvlA18 ALA 57 H 0.15 0.77 0.11 -0.55 8.40 8.88 1nvlA18 ALA 57 HA 0.07 0.01 0.28 -0.75 4.34 3.94 1nvlA18 ALA 57 HB3 0.13 0.00 0.03 -0.04 1.41 1.53 1nvlA18 TRP 58 H 0.14 0.09 -1.15 -0.55 7.97 6.51 1nvlA18 TRP 58 HA -0.19 0.12 0.63 -0.75 4.62 4.42 1nvlA18 TRP 58 HB2 -0.12 0.03 0.07 -0.04 3.23 3.18 1nvlA18 TRP 58 HB3 -0.36 0.08 0.13 -0.04 3.23 3.04 1nvlA18 TRP 58 HD1 -0.24 -0.06 0.12 -0.04 7.22 7.00 1nvlA18 TRP 58 HE1 -0.21 0.74 0.05 -0.04 10.20 10.73 1nvlA18 TRP 58 HE3 -0.21 0.00 0.03 -0.04 7.59 7.37 1nvlA18 TRP 58 HZ2 -0.15 0.18 -0.17 -0.04 7.44 7.26 1nvlA18 TRP 58 HZ3 0.02 -0.06 0.01 -0.04 7.13 7.06 1nvlA18 TRP 58 HH2 -0.06 -0.06 0.01 -0.04 7.19 7.04 1nvlA18 ASN 59 H -0.28 0.50 0.02 -0.55 8.53 8.22 1nvlA18 ASN 59 HA -0.67 0.01 0.38 -0.75 4.76 3.74 1nvlA18 ASN 59 HB2 -1.21 0.00 0.09 -0.04 2.88 1.72 1nvlA18 ASN 59 HB3 -0.23 0.06 0.34 -0.04 2.79 2.92 1nvlA18 ASN 59 HD21 0.15 -0.07 -0.00 -0.04 7.03 7.06 1nvlA18 ASN 59 HD22 0.09 -0.03 -0.05 -0.04 7.74 7.71 1nvlA18 GLU 60 H -0.10 0.57 -0.41 -0.55 8.60 8.10 1nvlA18 GLU 60 HA -0.05 0.02 0.41 -0.75 4.29 3.91 1nvlA18 GLU 60 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.97 1nvlA18 GLU 60 HB3 -0.00 0.25 -0.05 -0.04 1.99 2.14 1nvlA18 GLU 60 HG2 0.03 -0.05 -0.03 -0.04 2.34 2.24 1nvlA18 GLU 60 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 1nvlA18 LEU 61 H -0.09 0.42 -0.77 -0.55 8.37 7.38 1nvlA18 LEU 61 HA -0.08 0.03 0.67 -0.75 4.35 4.21 1nvlA18 LEU 61 HB2 0.05 0.13 0.18 -0.04 1.64 1.95 1nvlA18 LEU 61 HB3 -0.16 -0.13 0.11 -0.04 1.64 1.42 1nvlA18 LEU 61 HG -0.05 0.29 -0.01 -0.04 1.64 1.83 1nvlA18 LEU 61 HD13 -0.53 -0.03 -0.13 -0.04 0.93 0.20 1nvlA18 LEU 61 HD23 -0.10 0.02 -0.23 -0.04 0.89 0.53 1nvlA18 LYS 62 H -0.15 0.27 -0.46 -0.55 8.42 7.52 1nvlA18 LYS 62 HA -0.31 0.10 0.68 -0.75 4.32 4.04 1nvlA18 LYS 62 HB2 -0.38 -0.03 0.24 -0.04 1.87 1.65 1nvlA18 LYS 62 HB3 -0.19 0.11 0.15 -0.04 1.79 1.82 1nvlA18 LYS 62 HG2 -0.17 -0.03 -0.09 -0.04 1.46 1.13 1nvlA18 LYS 62 HG3 -0.31 -0.13 0.22 -0.04 1.46 1.20 1nvlA18 LYS 62 HD2 -0.15 -0.02 0.05 -0.04 1.69 1.53 1nvlA18 LYS 62 HD3 -0.26 -0.03 0.10 -0.04 1.68 1.45 1nvlA18 LYS 62 HE2 -0.11 -0.04 -0.01 -0.04 2.99 2.80 1nvlA18 LYS 62 HE3 -0.08 -0.06 0.01 -0.04 2.99 2.82 1nvlA18 GLY 63 H -0.09 0.14 -0.26 -0.55 8.43 7.67 1nvlA18 GLY 63 HA2 -0.08 0.19 0.70 -0.51 4.01 4.32 1nvlA18 GLY 63 HA3 -0.07 -0.01 0.33 -0.51 4.01 3.75 1nvlA18 THR 64 H -0.07 0.28 -0.48 -0.55 8.28 7.46 1nvlA18 THR 64 HA -0.05 0.10 0.66 -0.75 4.39 4.34 1nvlA18 THR 64 HB -0.07 0.26 -0.08 -0.04 4.32 4.39 1nvlA18 THR 64 HG23 -0.10 0.00 -0.04 -0.04 1.22 1.05 1nvlA18 SER 65 H -0.05 0.12 0.10 -0.55 8.46 8.08 1nvlA18 SER 65 HA -0.06 0.18 0.67 -0.75 4.49 4.53 1nvlA18 SER 65 HB2 -0.05 -0.08 0.04 -0.04 3.95 3.82 1nvlA18 SER 65 HB3 -0.04 0.13 0.05 -0.04 3.93 4.03 1nvlA18 LYS 66 H -0.08 0.29 0.10 -0.55 8.42 8.17 1nvlA18 LYS 66 HA -0.18 0.13 0.08 -0.75 4.32 3.60 1nvlA18 LYS 66 HB2 -0.13 -0.17 0.12 -0.04 1.87 1.65 1nvlA18 LYS 66 HB3 -0.22 0.24 0.06 -0.04 1.79 1.83 1nvlA18 LYS 66 HG2 -0.14 0.35 -0.16 -0.04 1.46 1.47 1nvlA18 LYS 66 HG3 -0.09 -0.12 0.06 -0.04 1.46 1.27 1nvlA18 LYS 66 HD2 -0.07 0.07 -0.07 -0.04 1.69 1.57 1nvlA18 LYS 66 HD3 -0.09 -0.15 0.02 -0.04 1.68 1.42 1nvlA18 LYS 66 HE2 -0.15 -0.12 0.04 -0.04 2.99 2.73 1nvlA18 LYS 66 HE3 -0.16 0.21 -0.23 -0.04 2.99 2.78 1nvlA18 GLU 67 H -0.10 0.11 -0.22 -0.55 8.60 7.84 1nvlA18 GLU 67 HA -0.11 0.05 0.40 -0.75 4.29 3.87 1nvlA18 GLU 67 HB2 -0.05 -0.05 0.05 -0.04 2.09 2.00 1nvlA18 GLU 67 HB3 -0.04 0.04 0.02 -0.04 1.99 1.97 1nvlA18 GLU 67 HG2 -0.04 0.05 0.03 -0.04 2.34 2.33 1nvlA18 GLU 67 HG3 -0.06 0.02 0.04 -0.04 2.34 2.30 1nvlA18 ASP 68 H -0.04 0.22 -0.09 -0.55 8.40 7.94 1nvlA18 ASP 68 HA 0.02 0.02 0.48 -0.75 4.63 4.40 1nvlA18 ASP 68 HB2 -0.02 0.08 0.18 -0.04 2.71 2.91 1nvlA18 ASP 68 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 1nvlA18 ALA 69 H -0.06 0.44 -0.25 -0.55 8.40 7.98 1nvlA18 ALA 69 HA 0.09 -0.01 0.36 -0.75 4.34 4.02 1nvlA18 ALA 69 HB3 -0.16 0.08 0.09 -0.04 1.41 1.38 1nvlA18 MET 70 H -0.12 0.61 -0.21 -0.55 8.47 8.20 1nvlA18 MET 70 HA 0.24 0.00 0.53 -0.75 4.52 4.54 1nvlA18 MET 70 HB2 -0.09 0.15 0.26 -0.04 2.15 2.44 1nvlA18 MET 70 HB3 0.05 -0.10 0.05 -0.04 2.03 1.98 1nvlA18 MET 70 HG2 -1.83 -0.02 0.00 -0.04 2.63 0.74 1nvlA18 MET 70 HG3 -0.55 0.21 -0.06 -0.04 2.56 2.11 1nvlA18 MET 70 HE3 -0.17 -0.00 -0.08 -0.04 2.10 1.80 1nvlA18 LYS 71 H 0.06 0.64 0.09 -0.55 8.42 8.66 1nvlA18 LYS 71 HA 0.11 -0.03 0.36 -0.75 4.32 4.01 1nvlA18 LYS 71 HB2 0.08 0.11 0.27 -0.04 1.87 2.28 1nvlA18 LYS 71 HB3 0.07 -0.03 0.06 -0.04 1.79 1.85 1nvlA18 LYS 71 HG2 0.05 -0.03 0.06 -0.04 1.46 1.49 1nvlA18 LYS 71 HG3 0.04 0.05 0.14 -0.04 1.46 1.65 1nvlA18 LYS 71 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1nvlA18 LYS 71 HD3 0.01 -0.06 -0.44 -0.04 1.68 1.15 1nvlA18 LYS 71 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1nvlA18 LYS 71 HE3 0.04 -0.01 0.04 -0.04 2.99 3.02 1nvlA18 ALA 72 H 0.19 0.75 -0.11 -0.55 8.40 8.69 1nvlA18 ALA 72 HA 0.16 0.02 0.53 -0.75 4.34 4.29 1nvlA18 ALA 72 HB3 0.38 0.00 0.06 -0.04 1.41 1.81 1nvlA18 TYR 73 H 0.45 0.74 -0.03 -0.55 8.29 8.90 1nvlA18 TYR 73 HA 0.41 -0.05 0.40 -0.75 4.56 4.56 1nvlA18 TYR 73 HB2 0.38 0.05 0.09 -0.04 3.06 3.53 1nvlA18 TYR 73 HB3 0.44 0.05 0.29 -0.04 2.98 3.72 1nvlA18 TYR 73 HD2 0.25 -0.03 0.00 -0.04 7.15 7.34 1nvlA18 TYR 73 HE2 -0.12 0.05 -0.02 -0.04 6.85 6.72 1nvlA18 ILE 74 H 0.39 0.81 -0.07 -0.55 8.25 8.83 1nvlA18 ILE 74 HA -0.00 -0.01 0.40 -0.75 4.18 3.82 1nvlA18 ILE 74 HB 0.16 0.18 0.09 -0.04 1.89 2.27 1nvlA18 ILE 74 HG12 0.25 0.01 0.02 -0.04 1.49 1.73 1nvlA18 ILE 74 HG13 0.52 0.10 0.10 -0.04 1.21 1.89 1nvlA18 ILE 74 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.87 1nvlA18 ILE 74 HD13 0.22 -0.04 -0.17 -0.04 0.88 0.84 1nvlA18 ASP 75 H 0.08 0.39 -0.31 -0.55 8.40 8.01 1nvlA18 ASP 75 HA -0.02 -0.02 0.47 -0.75 4.63 4.30 1nvlA18 ASP 75 HB2 0.04 0.15 0.29 -0.04 2.71 3.15 1nvlA18 ASP 75 HB3 -0.04 -0.05 0.04 -0.04 2.70 2.62 1nvlA18 LYS 76 H -0.09 0.65 -0.17 -0.55 8.42 8.26 1nvlA18 LYS 76 HA -0.29 -0.01 0.51 -0.75 4.32 3.77 1nvlA18 LYS 76 HB2 -0.67 0.04 0.09 -0.04 1.87 1.28 1nvlA18 LYS 76 HB3 -0.19 0.10 0.17 -0.04 1.79 1.83 1nvlA18 LYS 76 HG2 -0.28 -0.00 0.02 -0.04 1.46 1.16 1nvlA18 LYS 76 HG3 -0.26 -0.06 0.02 -0.04 1.46 1.12 1nvlA18 LYS 76 HD2 -0.93 0.03 0.01 -0.04 1.69 0.76 1nvlA18 LYS 76 HD3 -1.76 -0.01 0.01 -0.04 1.68 -0.13 1nvlA18 LYS 76 HE2 -0.26 -0.03 0.05 -0.04 2.99 2.71 1nvlA18 LYS 76 HE3 -0.34 0.01 -0.00 -0.04 2.99 2.61 1nvlA18 VAL 77 H -0.24 0.78 0.02 -0.55 8.24 8.25 1nvlA18 VAL 77 HA -0.15 -0.03 0.39 -0.75 4.13 3.59 1nvlA18 VAL 77 HB -0.14 0.21 0.25 -0.04 2.12 2.39 1nvlA18 VAL 77 HG13 -0.09 -0.02 -0.05 -0.04 0.97 0.78 1nvlA18 VAL 77 HG23 -0.54 0.04 -0.04 -0.04 0.95 0.37 1nvlA18 GLU 78 H -0.08 0.66 -0.09 -0.55 8.60 8.56 1nvlA18 GLU 78 HA -0.04 -0.03 0.39 -0.75 4.29 3.85 1nvlA18 GLU 78 HB2 -0.04 0.10 0.18 -0.04 2.09 2.30 1nvlA18 GLU 78 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 1nvlA18 GLU 78 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.32 1nvlA18 GLU 78 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1nvlA18 GLU 79 H -0.09 0.66 -0.14 -0.55 8.60 8.47 1nvlA18 GLU 79 HA -0.07 -0.05 0.49 -0.75 4.29 3.91 1nvlA18 GLU 79 HB2 -0.14 0.13 0.29 -0.04 2.09 2.34 1nvlA18 GLU 79 HB3 -0.10 -0.09 0.01 -0.04 1.99 1.77 1nvlA18 GLU 79 HG2 -0.09 -0.05 0.07 -0.04 2.34 2.23 1nvlA18 GLU 79 HG3 -0.12 0.13 0.10 -0.04 2.34 2.41 1nvlA18 LEU 80 H -0.06 0.86 0.00 -0.55 8.37 8.63 1nvlA18 LEU 80 HA 0.15 -0.08 0.39 -0.75 4.35 4.05 1nvlA18 LEU 80 HB2 -0.03 0.20 0.23 -0.04 1.64 2.01 1nvlA18 LEU 80 HB3 0.08 -0.02 0.02 -0.04 1.64 1.68 1nvlA18 LEU 80 HG -0.04 0.02 0.02 -0.04 1.64 1.61 1nvlA18 LEU 80 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.65 1nvlA18 LEU 80 HD23 0.15 -0.03 0.01 -0.04 0.89 0.99 1nvlA18 LYS 81 H -0.01 0.71 -0.19 -0.55 8.42 8.37 1nvlA18 LYS 81 HA 0.03 -0.09 0.48 -0.75 4.32 3.98 1nvlA18 LYS 81 HB2 -0.02 0.09 0.08 -0.04 1.87 1.99 1nvlA18 LYS 81 HB3 -0.02 0.21 0.27 -0.04 1.79 2.21 1nvlA18 LYS 81 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.31 1nvlA18 LYS 81 HG3 -0.00 -0.19 0.05 -0.04 1.46 1.28 1nvlA18 LYS 81 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 1nvlA18 LYS 81 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1nvlA18 LYS 81 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.02 1nvlA18 LYS 81 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1nvlA18 LYS 82 H -0.04 0.66 0.05 -0.55 8.42 8.54 1nvlA18 LYS 82 HA -0.05 -0.05 0.41 -0.75 4.32 3.88 1nvlA18 LYS 82 HB2 -0.07 0.15 0.24 -0.04 1.87 2.14 1nvlA18 LYS 82 HB3 -0.06 -0.06 0.05 -0.04 1.79 1.68 1nvlA18 LYS 82 HG2 -0.04 -0.07 0.08 -0.04 1.46 1.39 1nvlA18 LYS 82 HG3 -0.04 0.20 0.18 -0.04 1.46 1.76 1nvlA18 LYS 82 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 1nvlA18 LYS 82 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 1nvlA18 LYS 82 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1nvlA18 LYS 82 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1nvlA18 LYS 83 H -0.12 0.63 -0.21 -0.55 8.42 8.17 1nvlA18 LYS 83 HA -0.28 -0.03 0.46 -0.75 4.32 3.72 1nvlA18 LYS 83 HB2 -0.42 0.08 0.19 -0.04 1.87 1.68 1nvlA18 LYS 83 HB3 -1.01 -0.08 -0.00 -0.04 1.79 0.65 1nvlA18 LYS 83 HG2 -0.22 -0.08 0.01 -0.04 1.46 1.13 1nvlA18 LYS 83 HG3 -0.16 0.08 0.04 -0.04 1.46 1.38 1nvlA18 LYS 83 HD2 -0.07 -0.01 -0.62 -0.04 1.69 0.95 1nvlA18 LYS 83 HD3 -0.07 -0.08 -0.06 -0.04 1.68 1.43 1nvlA18 LYS 83 HE2 -0.09 0.02 -0.03 -0.04 2.99 2.84 1nvlA18 LYS 83 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.76 1nvlA18 TYR 84 H -0.10 0.76 0.11 -0.55 8.29 8.50 1nvlA18 TYR 84 HA -0.02 0.09 0.75 -0.75 4.56 4.63 1nvlA18 TYR 84 HB2 -0.03 0.08 0.08 -0.04 3.06 3.15 1nvlA18 TYR 84 HB3 -0.02 -0.09 0.08 -0.04 2.98 2.91 1nvlA18 TYR 84 HD2 -0.03 0.05 0.04 -0.04 7.15 7.18 1nvlA18 TYR 84 HE2 -0.02 -0.06 -0.02 -0.04 6.85 6.70 1nvlA18 GLY 85 H 0.01 0.65 0.05 -0.55 8.43 8.59 1nvlA18 GLY 85 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 1nvlA18 GLY 85 HA3 0.02 0.12 0.68 -0.51 4.01 4.33 1nvlA18 ILE 86 H 0.02 0.15 0.06 -0.55 8.25 7.93 1nvlA18 ILE 86 HA 0.01 0.21 0.54 -0.75 4.18 4.18 1nvlA18 ILE 86 HB 0.02 0.03 -0.20 -0.04 1.89 1.70 1nvlA18 ILE 86 HG12 -0.00 -0.05 0.01 -0.04 1.49 1.41 1nvlA18 ILE 86 HG13 0.00 0.03 0.03 -0.04 1.21 1.23 1nvlA18 ILE 86 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 1nvlA18 ILE 86 HD13 0.02 0.00 -0.10 -0.04 0.88 0.75