============================================================================= 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 8.933 1.649 -6.686 -99.200 -91.000 HIS 14 0.900 18.170 6.594 3.309 -99.200 -91.000 PHE 26 1.000 14.928 -8.044 -8.601 -99.200 -91.000 TYR 28 0.840 19.782 0.978 -13.560 -99.200 -91.000 HIS 30 0.900 13.324 -6.348 -10.958 -99.200 -91.000 TYR 31 0.840 13.957 3.640 -8.469 -99.200 -91.000 PHE 49 1.000 31.620 -2.237 -13.254 -99.200 -91.000 TRP 55 1.040 20.281 1.383 -21.277 -99.200 -91.000 TRP6 55 1.020 19.826 0.291 -23.293 -99.200 -91.000 TRP 58 1.040 14.243 -0.410 -17.172 -99.200 -91.000 TRP6 58 1.020 14.763 1.846 -17.535 -99.200 -91.000 TYR 73 0.840 12.893 -0.797 -5.816 -99.200 -91.000 TYR 84 0.840 23.915 -6.152 0.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvlA12 SER 1 HA -0.02 0.02 0.22 -0.75 4.49 3.95 1nvlA12 SER 1 HB2 -0.04 -0.01 -0.05 -0.04 3.95 3.81 1nvlA12 SER 1 HB3 -0.08 0.06 0.06 -0.04 3.93 3.94 1nvlA12 GLN 2 H 0.01 0.22 0.08 -0.55 8.47 8.23 1nvlA12 GLN 2 HA 0.04 0.16 0.82 -0.75 4.36 4.63 1nvlA12 GLN 2 HB2 0.06 -0.01 0.11 -0.04 2.15 2.26 1nvlA12 GLN 2 HB3 0.02 0.08 0.09 -0.04 2.02 2.18 1nvlA12 GLN 2 HG2 0.05 0.12 0.22 -0.04 2.40 2.76 1nvlA12 GLN 2 HG3 0.17 -0.33 0.22 -0.04 2.39 2.41 1nvlA12 GLN 2 HE21 0.03 0.03 0.05 -0.04 6.97 7.04 1nvlA12 GLN 2 HE22 -0.02 0.01 0.08 -0.04 7.69 7.72 1nvlA12 ALA 3 H 0.05 0.32 0.15 -0.55 8.40 8.37 1nvlA12 ALA 3 HA 0.08 0.08 0.33 -0.75 4.34 4.07 1nvlA12 ALA 3 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1nvlA12 GLU 4 H 0.09 0.03 -0.85 -0.55 8.60 7.33 1nvlA12 GLU 4 HA 0.06 0.10 0.50 -0.75 4.29 4.20 1nvlA12 GLU 4 HB2 0.09 -0.02 0.05 -0.04 2.09 2.17 1nvlA12 GLU 4 HB3 0.09 0.05 -0.02 -0.04 1.99 2.08 1nvlA12 GLU 4 HG2 0.05 -0.05 -0.04 -0.04 2.34 2.25 1nvlA12 GLU 4 HG3 0.05 0.05 -0.01 -0.04 2.34 2.39 1nvlA12 PHE 5 H 0.25 0.67 0.04 -0.55 8.34 8.75 1nvlA12 PHE 5 HA 0.18 0.09 0.55 -0.75 4.62 4.69 1nvlA12 PHE 5 HB2 0.07 -0.05 0.13 -0.04 3.15 3.26 1nvlA12 PHE 5 HB3 0.04 0.16 0.23 -0.04 3.06 3.45 1nvlA12 PHE 5 HD2 0.11 -0.02 -0.04 -0.04 7.28 7.29 1nvlA12 PHE 5 HE2 -0.44 0.04 -0.15 -0.04 7.38 6.79 1nvlA12 PHE 5 HZ -0.71 0.07 -0.15 -0.04 7.32 6.49 1nvlA12 ASP 6 H 0.21 0.24 -0.17 -0.55 8.40 8.12 1nvlA12 ASP 6 HA -0.11 0.09 0.38 -0.75 4.63 4.23 1nvlA12 ASP 6 HB2 0.07 0.11 0.14 -0.04 2.71 2.99 1nvlA12 ASP 6 HB3 0.05 0.02 0.01 -0.04 2.70 2.73 1nvlA12 LYS 7 H 0.04 0.58 -0.21 -0.55 8.42 8.27 1nvlA12 LYS 7 HA 0.01 -0.00 0.33 -0.75 4.32 3.90 1nvlA12 LYS 7 HB2 0.03 0.06 0.12 -0.04 1.87 2.04 1nvlA12 LYS 7 HB3 0.03 0.06 0.15 -0.04 1.79 2.00 1nvlA12 LYS 7 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 1nvlA12 LYS 7 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1nvlA12 LYS 7 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 1nvlA12 LYS 7 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1nvlA12 LYS 7 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1nvlA12 LYS 7 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1nvlA12 ALA 8 H 0.01 0.34 -0.51 -0.55 8.40 7.69 1nvlA12 ALA 8 HA -0.02 -0.02 0.37 -0.75 4.34 3.91 1nvlA12 ALA 8 HB3 0.02 0.04 0.19 -0.04 1.41 1.62 1nvlA12 ALA 9 H -0.11 0.70 -0.14 -0.55 8.40 8.30 1nvlA12 ALA 9 HA 0.03 -0.05 0.38 -0.75 4.34 3.95 1nvlA12 ALA 9 HB3 -0.18 0.02 0.10 -0.04 1.41 1.31 1nvlA12 GLU 10 H -0.03 0.75 -0.02 -0.55 8.60 8.75 1nvlA12 GLU 10 HA 0.02 -0.03 0.35 -0.75 4.29 3.88 1nvlA12 GLU 10 HB2 0.04 0.07 0.13 -0.04 2.09 2.28 1nvlA12 GLU 10 HB3 0.10 -0.04 0.01 -0.04 1.99 2.01 1nvlA12 GLU 10 HG2 0.02 -0.04 0.00 -0.04 2.34 2.28 1nvlA12 GLU 10 HG3 0.01 0.26 -0.06 -0.04 2.34 2.50 1nvlA12 GLU 11 H 0.02 0.69 -0.21 -0.55 8.60 8.56 1nvlA12 GLU 11 HA 0.09 -0.02 0.34 -0.75 4.29 3.95 1nvlA12 GLU 11 HB2 -0.01 0.13 0.17 -0.04 2.09 2.34 1nvlA12 GLU 11 HB3 -0.00 -0.09 0.01 -0.04 1.99 1.87 1nvlA12 GLU 11 HG2 0.01 -0.09 -0.03 -0.04 2.34 2.18 1nvlA12 GLU 11 HG3 0.00 0.10 -0.01 -0.04 2.34 2.39 1nvlA12 VAL 12 H -0.04 0.84 0.05 -0.55 8.24 8.55 1nvlA12 VAL 12 HA -0.06 -0.02 0.42 -0.75 4.13 3.72 1nvlA12 VAL 12 HB -0.14 0.09 0.08 -0.04 2.12 2.11 1nvlA12 VAL 12 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.77 1nvlA12 VAL 12 HG23 -0.13 -0.03 0.00 -0.04 0.95 0.75 1nvlA12 LYS 13 H -0.09 0.82 -0.03 -0.55 8.42 8.56 1nvlA12 LYS 13 HA -0.13 -0.00 0.37 -0.75 4.32 3.80 1nvlA12 LYS 13 HB2 -0.21 0.16 0.05 -0.04 1.87 1.83 1nvlA12 LYS 13 HB3 -0.20 -0.07 0.05 -0.04 1.79 1.53 1nvlA12 LYS 13 HG2 -0.19 -0.06 -0.01 -0.04 1.46 1.15 1nvlA12 LYS 13 HG3 -0.18 0.20 0.04 -0.04 1.46 1.48 1nvlA12 LYS 13 HD2 -0.17 -0.04 -0.05 -0.04 1.69 1.39 1nvlA12 LYS 13 HD3 -0.26 -0.05 -0.10 -0.04 1.68 1.24 1nvlA12 LYS 13 HE2 -0.09 -0.05 -0.09 -0.04 2.99 2.73 1nvlA12 LYS 13 HE3 -0.11 0.06 -0.14 -0.04 2.99 2.75 1nvlA12 HIS 14 H -0.01 0.30 -0.92 -0.55 8.41 7.22 1nvlA12 HIS 14 HA -0.03 0.05 0.61 -0.75 4.63 4.51 1nvlA12 HIS 14 HB2 -0.03 0.19 0.17 -0.04 3.26 3.55 1nvlA12 HIS 14 HB3 -0.02 -0.12 0.16 -0.04 3.20 3.17 1nvlA12 HIS 14 HD2 -0.02 -0.04 0.02 -0.04 6.97 6.89 1nvlA12 HIS 14 HE1 -0.02 -0.08 -0.04 -0.04 7.75 7.56 1nvlA12 LEU 15 H -0.03 0.62 -0.48 -0.55 8.37 7.94 1nvlA12 LEU 15 HA 0.00 0.02 0.38 -0.75 4.35 4.00 1nvlA12 LEU 15 HB2 -0.11 0.20 0.14 -0.04 1.64 1.84 1nvlA12 LEU 15 HB3 -0.16 -0.07 0.13 -0.04 1.64 1.50 1nvlA12 LEU 15 HG -0.03 0.10 0.07 -0.04 1.64 1.74 1nvlA12 LEU 15 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.81 1nvlA12 LEU 15 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 1nvlA12 LYS 16 H 0.01 0.72 -0.61 -0.55 8.42 7.98 1nvlA12 LYS 16 HA -0.02 -0.00 0.26 -0.75 4.32 3.80 1nvlA12 LYS 16 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 1nvlA12 LYS 16 HB3 0.02 0.04 0.11 -0.04 1.79 1.91 1nvlA12 LYS 16 HG2 0.03 0.13 0.06 -0.04 1.46 1.64 1nvlA12 LYS 16 HG3 0.03 -0.14 -0.15 -0.04 1.46 1.16 1nvlA12 LYS 16 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 1nvlA12 LYS 16 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 1nvlA12 LYS 16 HE2 0.04 0.07 -0.13 -0.04 2.99 2.93 1nvlA12 LYS 16 HE3 0.02 -0.05 -0.21 -0.04 2.99 2.71 1nvlA12 THR 17 H 0.00 0.10 -0.92 -0.55 8.28 6.91 1nvlA12 THR 17 HA 0.03 0.04 0.53 -0.75 4.39 4.23 1nvlA12 THR 17 HB 0.20 -0.06 0.17 -0.04 4.32 4.59 1nvlA12 THR 17 HG23 0.18 -0.01 0.04 -0.04 1.22 1.40 1nvlA12 LYS 18 H -0.03 0.57 -0.10 -0.55 8.42 8.30 1nvlA12 LYS 18 HA -0.10 0.01 0.24 -0.75 4.32 3.71 1nvlA12 LYS 18 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 1nvlA12 LYS 18 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.80 1nvlA12 LYS 18 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.43 1nvlA12 LYS 18 HG3 -0.02 0.10 0.11 -0.04 1.46 1.61 1nvlA12 LYS 18 HD2 0.00 -0.02 0.04 -0.04 1.69 1.68 1nvlA12 LYS 18 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1nvlA12 LYS 18 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 1nvlA12 LYS 18 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 1nvlA12 PRO 19 HA -0.68 0.10 0.44 -0.51 4.44 3.79 1nvlA12 PRO 19 HB2 -0.24 -0.09 -0.05 -0.04 2.28 1.86 1nvlA12 PRO 19 HB3 -0.67 -0.07 0.12 -0.04 2.02 1.36 1nvlA12 PRO 19 HG2 -0.39 -0.02 0.02 -0.04 2.03 1.59 1nvlA12 PRO 19 HG3 -1.26 0.13 0.08 -0.04 2.03 0.93 1nvlA12 PRO 19 HD2 -0.21 -0.03 0.05 -0.04 3.68 3.45 1nvlA12 PRO 19 HD3 -0.29 0.34 -0.31 -0.04 3.65 3.35 1nvlA12 ALA 20 H 0.21 0.11 0.19 -0.55 8.40 8.36 1nvlA12 ALA 20 HA 0.07 0.18 0.57 -0.75 4.34 4.40 1nvlA12 ALA 20 HB3 0.11 0.01 0.12 -0.04 1.41 1.62 1nvlA12 ASP 21 H 0.08 0.20 0.18 -0.55 8.40 8.31 1nvlA12 ASP 21 HA 0.07 0.10 0.33 -0.75 4.63 4.39 1nvlA12 ASP 21 HB2 0.11 -0.04 0.16 -0.04 2.71 2.89 1nvlA12 ASP 21 HB3 0.15 0.04 0.02 -0.04 2.70 2.87 1nvlA12 GLU 22 H 0.08 0.12 -0.11 -0.55 8.60 8.15 1nvlA12 GLU 22 HA 0.10 0.04 0.33 -0.75 4.29 4.01 1nvlA12 GLU 22 HB2 0.08 0.02 -0.01 -0.04 2.09 2.14 1nvlA12 GLU 22 HB3 0.09 0.05 0.04 -0.04 1.99 2.13 1nvlA12 GLU 22 HG2 0.06 0.06 0.03 -0.04 2.34 2.45 1nvlA12 GLU 22 HG3 0.08 -0.02 0.05 -0.04 2.34 2.41 1nvlA12 GLU 23 H 0.09 0.24 -0.49 -0.55 8.60 7.90 1nvlA12 GLU 23 HA 0.09 0.08 0.56 -0.75 4.29 4.27 1nvlA12 GLU 23 HB2 0.11 0.10 0.16 -0.04 2.09 2.42 1nvlA12 GLU 23 HB3 0.10 0.04 0.00 -0.04 1.99 2.09 1nvlA12 GLU 23 HG2 0.10 -0.11 -0.03 -0.04 2.34 2.25 1nvlA12 GLU 23 HG3 0.16 0.05 0.02 -0.04 2.34 2.53 1nvlA12 MET 24 H 0.06 0.62 -0.03 -0.55 8.47 8.57 1nvlA12 MET 24 HA 0.05 0.04 0.30 -0.75 4.52 4.15 1nvlA12 MET 24 HB2 0.05 0.03 0.11 -0.04 2.15 2.31 1nvlA12 MET 24 HB3 0.03 -0.02 -0.08 -0.04 2.03 1.92 1nvlA12 MET 24 HG2 -0.04 0.00 -0.13 -0.04 2.63 2.42 1nvlA12 MET 24 HG3 -0.01 0.07 -0.64 -0.04 2.56 1.94 1nvlA12 MET 24 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.97 1nvlA12 LEU 25 H 0.10 0.80 -0.20 -0.55 8.37 8.53 1nvlA12 LEU 25 HA 0.12 -0.05 0.28 -0.75 4.35 3.94 1nvlA12 LEU 25 HB2 0.13 0.16 0.03 -0.04 1.64 1.92 1nvlA12 LEU 25 HB3 0.14 -0.01 -0.06 -0.04 1.64 1.67 1nvlA12 LEU 25 HG 0.07 0.06 -0.15 -0.04 1.64 1.58 1nvlA12 LEU 25 HD13 0.09 -0.04 -0.18 -0.04 0.93 0.76 1nvlA12 LEU 25 HD23 0.03 0.01 -0.23 -0.04 0.89 0.65 1nvlA12 PHE 26 H 0.26 0.42 -0.21 -0.55 8.34 8.26 1nvlA12 PHE 26 HA 0.20 -0.01 0.40 -0.75 4.62 4.46 1nvlA12 PHE 26 HB2 0.02 0.02 0.16 -0.04 3.15 3.31 1nvlA12 PHE 26 HB3 -0.00 0.10 0.20 -0.04 3.06 3.31 1nvlA12 PHE 26 HD2 -0.09 0.02 -0.32 -0.04 7.28 6.84 1nvlA12 PHE 26 HE2 -0.21 0.02 -0.21 -0.04 7.38 6.94 1nvlA12 PHE 26 HZ -0.28 -0.07 -0.07 -0.04 7.32 6.86 1nvlA12 ILE 27 H 0.32 0.57 -0.08 -0.55 8.25 8.51 1nvlA12 ILE 27 HA 0.49 -0.03 0.39 -0.75 4.18 4.27 1nvlA12 ILE 27 HB 0.14 0.16 0.14 -0.04 1.89 2.29 1nvlA12 ILE 27 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.45 1nvlA12 ILE 27 HG13 -0.06 0.00 -0.05 -0.04 1.21 1.06 1nvlA12 ILE 27 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.88 1nvlA12 ILE 27 HD13 -0.36 -0.03 0.01 -0.04 0.88 0.46 1nvlA12 TYR 28 H 0.30 0.83 -0.12 -0.55 8.29 8.75 1nvlA12 TYR 28 HA 0.09 -0.04 0.38 -0.75 4.56 4.24 1nvlA12 TYR 28 HB2 0.06 -0.01 0.00 -0.04 3.06 3.08 1nvlA12 TYR 28 HB3 0.10 0.07 0.15 -0.04 2.98 3.25 1nvlA12 TYR 28 HD2 0.07 0.05 -0.10 -0.04 7.15 7.12 1nvlA12 TYR 28 HE2 0.21 0.03 -0.14 -0.04 6.85 6.91 1nvlA12 SER 29 H 0.34 0.68 -0.02 -0.55 8.46 8.92 1nvlA12 SER 29 HA -0.02 -0.05 0.31 -0.75 4.49 3.98 1nvlA12 SER 29 HB2 0.05 0.07 -0.08 -0.04 3.95 3.95 1nvlA12 SER 29 HB3 0.23 -0.11 -0.28 -0.04 3.93 3.73 1nvlA12 HIS 30 H 0.26 0.67 -0.04 -0.55 8.41 8.75 1nvlA12 HIS 30 HA -0.09 -0.07 0.36 -0.75 4.63 4.08 1nvlA12 HIS 30 HB2 0.29 0.18 0.10 -0.04 3.26 3.79 1nvlA12 HIS 30 HB3 0.35 -0.03 -0.00 -0.04 3.20 3.48 1nvlA12 HIS 30 HD2 0.04 -0.05 -0.05 -0.04 6.97 6.86 1nvlA12 HIS 30 HE1 -0.71 -0.01 -0.01 -0.04 7.75 6.98 1nvlA12 TYR 31 H 0.31 0.82 -0.13 -0.55 8.29 8.74 1nvlA12 TYR 31 HA -0.48 -0.07 0.34 -0.75 4.56 3.59 1nvlA12 TYR 31 HB2 -0.04 0.02 0.11 -0.04 3.06 3.12 1nvlA12 TYR 31 HB3 -0.22 0.08 0.25 -0.04 2.98 3.04 1nvlA12 TYR 31 HD2 -0.76 -0.00 -0.05 -0.04 7.15 6.29 1nvlA12 TYR 31 HE2 -0.27 -0.03 -0.08 -0.04 6.85 6.43 1nvlA12 LYS 32 H -0.46 0.79 0.06 -0.55 8.42 8.25 1nvlA12 LYS 32 HA -0.95 -0.09 0.34 -0.75 4.32 2.87 1nvlA12 LYS 32 HB2 -1.81 0.14 0.14 -0.04 1.87 0.30 1nvlA12 LYS 32 HB3 -3.65 -0.07 -0.02 -0.04 1.79 -1.99 1nvlA12 LYS 32 HG2 -0.91 0.01 0.10 -0.04 1.46 0.63 1nvlA12 LYS 32 HG3 -1.78 -0.06 -0.15 -0.04 1.46 -0.56 1nvlA12 LYS 32 HD2 -0.93 -0.03 -0.04 -0.04 1.69 0.64 1nvlA12 LYS 32 HD3 -0.89 -0.04 -0.02 -0.04 1.68 0.69 1nvlA12 LYS 32 HE2 -0.40 -0.02 -0.00 -0.04 2.99 2.53 1nvlA12 LYS 32 HE3 -0.38 0.00 -0.02 -0.04 2.99 2.56 1nvlA12 GLN 33 H -0.77 0.77 -0.25 -0.55 8.47 7.67 1nvlA12 GLN 33 HA 0.04 0.25 0.63 -0.75 4.36 4.53 1nvlA12 GLN 33 HB2 -0.23 0.22 0.09 -0.04 2.15 2.19 1nvlA12 GLN 33 HB3 -0.19 -0.12 0.07 -0.04 2.02 1.74 1nvlA12 GLN 33 HG2 0.41 0.16 -0.08 -0.04 2.40 2.85 1nvlA12 GLN 33 HG3 0.02 -0.06 -0.13 -0.04 2.39 2.18 1nvlA12 GLN 33 HE21 -0.07 0.02 -0.50 -0.04 6.97 6.38 1nvlA12 GLN 33 HE22 -0.11 0.02 -0.44 -0.04 7.69 7.11 1nvlA12 ALA 34 H -0.30 0.72 0.09 -0.55 8.40 8.37 1nvlA12 ALA 34 HA -0.39 -0.06 0.43 -0.75 4.34 3.57 1nvlA12 ALA 34 HB3 -0.62 -0.07 -0.02 -0.04 1.41 0.66 1nvlA12 THR 35 H -0.48 0.34 -0.91 -0.55 8.28 6.68 1nvlA12 THR 35 HA -0.28 0.06 0.79 -0.75 4.39 4.22 1nvlA12 THR 35 HB -0.33 -0.08 -0.07 -0.04 4.32 3.80 1nvlA12 THR 35 HG23 -0.91 0.00 -0.17 -0.04 1.22 0.11 1nvlA12 VAL 36 H -0.31 0.57 0.21 -0.55 8.24 8.15 1nvlA12 VAL 36 HA -0.06 0.05 0.77 -0.75 4.13 4.14 1nvlA12 VAL 36 HB 0.19 0.12 0.10 -0.04 2.12 2.50 1nvlA12 VAL 36 HG13 0.11 -0.05 -0.02 -0.04 0.97 0.98 1nvlA12 VAL 36 HG23 -0.09 -0.04 0.02 -0.04 0.95 0.80 1nvlA12 GLY 37 H 0.00 0.37 0.31 -0.55 8.43 8.57 1nvlA12 GLY 37 HA2 0.01 -0.02 0.43 -0.51 4.01 3.92 1nvlA12 GLY 37 HA3 0.01 -0.01 0.81 -0.51 4.01 4.31 1nvlA12 ASP 38 H 0.02 0.07 0.07 -0.55 8.40 8.01 1nvlA12 ASP 38 HA -0.17 0.17 0.72 -0.75 4.63 4.60 1nvlA12 ASP 38 HB2 -0.08 -0.06 -0.07 -0.04 2.71 2.46 1nvlA12 ASP 38 HB3 -0.17 -0.03 0.08 -0.04 2.70 2.54 1nvlA12 ILE 39 H -0.64 0.15 0.22 -0.55 8.25 7.43 1nvlA12 ILE 39 HA -1.10 0.13 0.74 -0.75 4.18 3.19 1nvlA12 ILE 39 HB -2.80 0.08 -0.02 -0.04 1.89 -0.89 1nvlA12 ILE 39 HG12 -1.09 -0.03 -0.08 -0.04 1.49 0.24 1nvlA12 ILE 39 HG13 -1.23 -0.01 0.03 -0.04 1.21 -0.04 1nvlA12 ILE 39 HG23 -0.90 -0.00 0.13 -0.04 0.93 0.11 1nvlA12 ILE 39 HD13 -1.99 -0.01 0.02 -0.04 0.88 -1.14 1nvlA12 ASN 40 H -0.15 0.13 0.10 -0.55 8.53 8.06 1nvlA12 ASN 40 HA -0.09 0.21 0.77 -0.75 4.76 4.89 1nvlA12 ASN 40 HB2 -0.02 -0.01 0.13 -0.04 2.88 2.94 1nvlA12 ASN 40 HB3 -0.06 0.05 -0.21 -0.04 2.79 2.53 1nvlA12 ASN 40 HD21 0.06 0.00 -0.06 -0.04 7.03 6.99 1nvlA12 ASN 40 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.65 1nvlA12 THR 41 H 0.01 0.01 -0.02 -0.55 8.28 7.74 1nvlA12 THR 41 HA 0.12 0.21 0.75 -0.75 4.39 4.72 1nvlA12 THR 41 HB 0.21 -0.01 0.12 -0.04 4.32 4.61 1nvlA12 THR 41 HG23 0.18 -0.01 -0.05 -0.04 1.22 1.30 1nvlA12 GLU 42 H 0.12 0.14 0.09 -0.55 8.60 8.41 1nvlA12 GLU 42 HA 0.13 0.15 0.90 -0.75 4.29 4.72 1nvlA12 GLU 42 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.04 1nvlA12 GLU 42 HB3 -0.10 0.05 -0.08 -0.04 1.99 1.82 1nvlA12 GLU 42 HG2 0.05 0.07 -0.10 -0.04 2.34 2.32 1nvlA12 GLU 42 HG3 0.06 -0.05 -0.32 -0.04 2.34 1.99 1nvlA12 ARG 43 H -0.65 0.14 0.08 -0.55 8.46 7.47 1nvlA12 ARG 43 HA -2.81 0.02 0.30 -0.75 4.34 1.10 1nvlA12 ARG 43 HB2 -0.72 0.00 0.13 -0.04 1.90 1.27 1nvlA12 ARG 43 HB3 -0.43 -0.01 0.12 -0.04 1.80 1.44 1nvlA12 ARG 43 HG2 -0.32 0.04 -0.08 -0.04 1.67 1.26 1nvlA12 ARG 43 HG3 -0.66 -0.01 -0.01 -0.04 1.67 0.96 1nvlA12 ARG 43 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 1nvlA12 ARG 43 HD3 -0.09 -0.00 -0.00 -0.04 3.22 3.09 1nvlA12 PRO 44 HA -0.23 0.03 0.36 -0.51 4.44 4.09 1nvlA12 PRO 44 HB2 -0.18 -0.17 -0.47 -0.04 2.28 1.42 1nvlA12 PRO 44 HB3 -0.12 0.01 0.04 -0.04 2.02 1.91 1nvlA12 PRO 44 HG2 -0.02 0.18 0.07 -0.04 2.03 2.22 1nvlA12 PRO 44 HG3 -0.16 0.04 0.08 -0.04 2.03 1.95 1nvlA12 PRO 44 HD2 -1.12 -0.01 0.11 -0.04 3.68 2.62 1nvlA12 PRO 44 HD3 -2.04 0.14 -0.07 -0.04 3.65 1.64 1nvlA12 GLY 45 H -0.11 0.10 0.11 -0.55 8.43 7.98 1nvlA12 GLY 45 HA2 -0.09 0.20 0.69 -0.51 4.01 4.30 1nvlA12 GLY 45 HA3 -0.07 0.04 0.34 -0.51 4.01 3.81 1nvlA12 MET 46 H -0.04 0.18 0.13 -0.55 8.47 8.19 1nvlA12 MET 46 HA -0.01 -0.02 0.32 -0.75 4.52 4.05 1nvlA12 MET 46 HB2 -0.00 0.03 0.20 -0.04 2.15 2.34 1nvlA12 MET 46 HB3 -0.02 0.04 0.18 -0.04 2.03 2.18 1nvlA12 MET 46 HG2 -0.02 -0.06 -0.06 -0.04 2.63 2.44 1nvlA12 MET 46 HG3 -0.01 0.05 -0.01 -0.04 2.56 2.55 1nvlA12 MET 46 HE3 0.00 0.00 0.05 -0.04 2.10 2.11 1nvlA12 LEU 47 H -0.03 0.33 0.20 -0.55 8.37 8.32 1nvlA12 LEU 47 HA 0.05 0.11 0.54 -0.75 4.35 4.30 1nvlA12 LEU 47 HB2 -0.04 0.07 -0.23 -0.04 1.64 1.40 1nvlA12 LEU 47 HB3 -0.10 -0.02 0.05 -0.04 1.64 1.53 1nvlA12 LEU 47 HG -0.06 0.05 -0.00 -0.04 1.64 1.58 1nvlA12 LEU 47 HD13 -0.07 -0.05 0.06 -0.04 0.93 0.83 1nvlA12 LEU 47 HD23 0.03 0.03 0.07 -0.04 0.89 0.98 1nvlA12 ASP 48 H 0.03 0.22 -0.01 -0.55 8.40 8.08 1nvlA12 ASP 48 HA -0.00 0.09 0.34 -0.75 4.63 4.31 1nvlA12 ASP 48 HB2 0.13 0.00 0.08 -0.04 2.71 2.88 1nvlA12 ASP 48 HB3 0.07 0.10 0.05 -0.04 2.70 2.88 1nvlA12 PHE 49 H 0.35 0.16 -0.01 -0.55 8.34 8.28 1nvlA12 PHE 49 HA 0.01 0.05 0.47 -0.75 4.62 4.39 1nvlA12 PHE 49 HB2 0.01 0.04 0.08 -0.04 3.15 3.23 1nvlA12 PHE 49 HB3 0.01 0.01 0.13 -0.04 3.06 3.17 1nvlA12 PHE 49 HD2 0.00 -0.06 -0.08 -0.04 7.28 7.10 1nvlA12 PHE 49 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.36 1nvlA12 PHE 49 HZ -0.00 0.06 -0.00 -0.04 7.32 7.34 1nvlA12 LYS 50 H -1.22 0.17 -0.08 -0.55 8.42 6.74 1nvlA12 LYS 50 HA -0.48 0.11 0.61 -0.75 4.32 3.79 1nvlA12 LYS 50 HB2 -1.84 -0.06 0.06 -0.04 1.87 -0.01 1nvlA12 LYS 50 HB3 -0.65 0.06 0.04 -0.04 1.79 1.20 1nvlA12 LYS 50 HG2 -0.27 -0.01 0.06 -0.04 1.46 1.20 1nvlA12 LYS 50 HG3 -0.22 0.01 0.02 -0.04 1.46 1.22 1nvlA12 LYS 50 HD2 -0.18 0.01 -0.11 -0.04 1.69 1.36 1nvlA12 LYS 50 HD3 -0.18 -0.00 0.10 -0.04 1.68 1.56 1nvlA12 LYS 50 HE2 -0.06 0.01 -0.00 -0.04 2.99 2.90 1nvlA12 LYS 50 HE3 -0.07 -0.00 -0.01 -0.04 2.99 2.87 1nvlA12 GLY 51 H -0.25 0.32 -0.31 -0.55 8.43 7.64 1nvlA12 GLY 51 HA2 -0.11 0.17 0.70 -0.51 4.01 4.27 1nvlA12 GLY 51 HA3 -0.11 0.02 0.13 -0.51 4.01 3.53 1nvlA12 LYS 52 H -0.06 0.39 0.07 -0.55 8.42 8.27 1nvlA12 LYS 52 HA 0.04 0.13 0.61 -0.75 4.32 4.35 1nvlA12 LYS 52 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 1nvlA12 LYS 52 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 1nvlA12 LYS 52 HG2 -0.17 0.03 -0.10 -0.04 1.46 1.18 1nvlA12 LYS 52 HG3 -0.15 -0.05 -0.26 -0.04 1.46 0.96 1nvlA12 LYS 52 HD2 -0.09 0.22 -0.06 -0.04 1.69 1.72 1nvlA12 LYS 52 HD3 -0.05 -0.17 -0.05 -0.04 1.68 1.36 1nvlA12 LYS 52 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1nvlA12 LYS 52 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.92 1nvlA12 ALA 53 H 0.02 0.36 0.08 -0.55 8.40 8.31 1nvlA12 ALA 53 HA 0.09 0.01 0.33 -0.75 4.34 4.02 1nvlA12 ALA 53 HB3 0.05 0.07 0.15 -0.04 1.41 1.64 1nvlA12 LYS 54 H -0.03 0.18 -0.54 -0.55 8.42 7.48 1nvlA12 LYS 54 HA 0.04 0.06 0.40 -0.75 4.32 4.07 1nvlA12 LYS 54 HB2 -0.92 0.00 -0.00 -0.04 1.87 0.91 1nvlA12 LYS 54 HB3 -0.30 0.00 -0.04 -0.04 1.79 1.41 1nvlA12 LYS 54 HG2 -0.10 0.05 -0.27 -0.04 1.46 1.10 1nvlA12 LYS 54 HG3 -0.48 -0.03 -0.40 -0.04 1.46 0.51 1nvlA12 LYS 54 HD2 -0.97 -0.08 -0.05 -0.04 1.69 0.55 1nvlA12 LYS 54 HD3 -0.32 0.25 -0.04 -0.04 1.68 1.53 1nvlA12 LYS 54 HE2 0.08 -0.07 -0.04 -0.04 2.99 2.92 1nvlA12 LYS 54 HE3 -0.06 0.02 0.06 -0.04 2.99 2.97 1nvlA12 TRP 55 H 0.32 0.51 -0.19 -0.55 7.97 8.06 1nvlA12 TRP 55 HA 0.36 0.10 0.49 -0.75 4.62 4.82 1nvlA12 TRP 55 HB2 0.07 0.21 0.18 -0.04 3.23 3.65 1nvlA12 TRP 55 HB3 0.04 0.01 0.18 -0.04 3.23 3.41 1nvlA12 TRP 55 HD1 0.19 0.04 -0.04 -0.04 7.22 7.36 1nvlA12 TRP 55 HE1 0.01 -0.09 -0.31 -0.04 10.20 9.77 1nvlA12 TRP 55 HE3 -0.01 0.04 -0.29 -0.04 7.59 7.29 1nvlA12 TRP 55 HZ2 -0.08 0.40 -0.25 -0.04 7.44 7.47 1nvlA12 TRP 55 HZ3 -0.05 0.01 -0.03 -0.04 7.13 7.02 1nvlA12 TRP 55 HH2 -0.07 0.05 0.02 -0.04 7.19 7.14 1nvlA12 ASP 56 H 0.33 0.58 -0.04 -0.55 8.40 8.73 1nvlA12 ASP 56 HA 0.20 0.05 0.44 -0.75 4.63 4.56 1nvlA12 ASP 56 HB2 0.17 0.15 0.13 -0.04 2.71 3.12 1nvlA12 ASP 56 HB3 0.13 0.02 0.05 -0.04 2.70 2.86 1nvlA12 ALA 57 H 0.15 0.67 0.04 -0.55 8.40 8.72 1nvlA12 ALA 57 HA 0.11 -0.01 0.26 -0.75 4.34 3.95 1nvlA12 ALA 57 HB3 0.16 0.03 0.06 -0.04 1.41 1.62 1nvlA12 TRP 58 H 0.25 0.06 -1.11 -0.55 7.97 6.62 1nvlA12 TRP 58 HA -0.09 0.11 0.69 -0.75 4.62 4.57 1nvlA12 TRP 58 HB2 0.08 0.01 0.02 -0.04 3.23 3.30 1nvlA12 TRP 58 HB3 -0.06 0.03 0.11 -0.04 3.23 3.27 1nvlA12 TRP 58 HD1 -0.18 -0.09 0.02 -0.04 7.22 6.93 1nvlA12 TRP 58 HE1 -0.19 0.67 -0.03 -0.04 10.20 10.61 1nvlA12 TRP 58 HE3 -0.06 0.02 -0.04 -0.04 7.59 7.46 1nvlA12 TRP 58 HZ2 -0.16 0.22 -0.55 -0.04 7.44 6.91 1nvlA12 TRP 58 HZ3 -0.05 -0.05 -0.02 -0.04 7.13 6.96 1nvlA12 TRP 58 HH2 -0.11 -0.03 0.01 -0.04 7.19 7.02 1nvlA12 ASN 59 H -0.18 0.56 0.06 -0.55 8.53 8.42 1nvlA12 ASN 59 HA -0.71 -0.02 0.52 -0.75 4.76 3.79 1nvlA12 ASN 59 HB2 -0.82 0.09 0.21 -0.04 2.88 2.32 1nvlA12 ASN 59 HB3 -0.18 -0.02 0.25 -0.04 2.79 2.79 1nvlA12 ASN 59 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.89 1nvlA12 ASN 59 HD22 -0.08 -0.02 -0.02 -0.04 7.74 7.58 1nvlA12 GLU 60 H -0.08 0.69 -0.14 -0.55 8.60 8.53 1nvlA12 GLU 60 HA -0.05 0.00 0.29 -0.75 4.29 3.78 1nvlA12 GLU 60 HB2 0.01 -0.04 -0.05 -0.04 2.09 1.97 1nvlA12 GLU 60 HB3 0.02 0.13 -0.16 -0.04 1.99 1.94 1nvlA12 GLU 60 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 1nvlA12 GLU 60 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1nvlA12 LEU 61 H -0.06 0.39 -0.94 -0.55 8.37 7.21 1nvlA12 LEU 61 HA -0.05 0.09 0.72 -0.75 4.35 4.36 1nvlA12 LEU 61 HB2 0.09 0.10 -0.04 -0.04 1.64 1.75 1nvlA12 LEU 61 HB3 -0.09 -0.11 0.05 -0.04 1.64 1.44 1nvlA12 LEU 61 HG 0.01 0.20 -0.07 -0.04 1.64 1.73 1nvlA12 LEU 61 HD13 -0.37 -0.03 -0.09 -0.04 0.93 0.40 1nvlA12 LEU 61 HD23 -0.04 0.02 -0.27 -0.04 0.89 0.56 1nvlA12 LYS 62 H -0.19 0.42 -0.09 -0.55 8.42 8.00 1nvlA12 LYS 62 HA -0.28 0.05 0.43 -0.75 4.32 3.76 1nvlA12 LYS 62 HB2 -0.42 0.02 0.36 -0.04 1.87 1.79 1nvlA12 LYS 62 HB3 -0.20 0.01 0.15 -0.04 1.79 1.72 1nvlA12 LYS 62 HG2 -0.19 -0.00 -0.20 -0.04 1.46 1.03 1nvlA12 LYS 62 HG3 -0.36 -0.19 0.19 -0.04 1.46 1.06 1nvlA12 LYS 62 HD2 -0.14 -0.01 -0.03 -0.04 1.69 1.47 1nvlA12 LYS 62 HD3 -0.16 -0.02 0.02 -0.04 1.68 1.48 1nvlA12 LYS 62 HE2 -0.23 0.16 0.10 -0.04 2.99 2.98 1nvlA12 LYS 62 HE3 -0.14 -0.05 0.03 -0.04 2.99 2.79 1nvlA12 GLY 63 H -0.08 0.10 -0.47 -0.55 8.43 7.44 1nvlA12 GLY 63 HA2 -0.06 0.15 0.72 -0.51 4.01 4.31 1nvlA12 GLY 63 HA3 -0.06 -0.06 0.33 -0.51 4.01 3.71 1nvlA12 THR 64 H -0.03 0.38 -0.24 -0.55 8.28 7.84 1nvlA12 THR 64 HA -0.04 0.09 0.73 -0.75 4.39 4.43 1nvlA12 THR 64 HB -0.06 0.00 -0.18 -0.04 4.32 4.04 1nvlA12 THR 64 HG23 -0.05 -0.05 0.01 -0.04 1.22 1.10 1nvlA12 SER 65 H -0.04 0.10 0.12 -0.55 8.46 8.09 1nvlA12 SER 65 HA -0.05 0.22 0.71 -0.75 4.49 4.61 1nvlA12 SER 65 HB2 -0.04 -0.08 0.20 -0.04 3.95 3.99 1nvlA12 SER 65 HB3 -0.05 -0.02 0.06 -0.04 3.93 3.88 1nvlA12 LYS 66 H -0.09 0.30 0.11 -0.55 8.42 8.18 1nvlA12 LYS 66 HA -0.19 0.16 0.04 -0.75 4.32 3.57 1nvlA12 LYS 66 HB2 -0.15 -0.18 0.07 -0.04 1.87 1.57 1nvlA12 LYS 66 HB3 -0.26 0.33 -0.01 -0.04 1.79 1.80 1nvlA12 LYS 66 HG2 -0.15 0.29 -0.34 -0.04 1.46 1.21 1nvlA12 LYS 66 HG3 -0.10 -0.11 0.06 -0.04 1.46 1.27 1nvlA12 LYS 66 HD2 -0.12 -0.10 -0.02 -0.04 1.69 1.41 1nvlA12 LYS 66 HD3 -0.12 0.29 -0.24 -0.04 1.68 1.57 1nvlA12 LYS 66 HE2 -0.07 -0.17 0.06 -0.04 2.99 2.77 1nvlA12 LYS 66 HE3 -0.06 -0.04 0.06 -0.04 2.99 2.91 1nvlA12 GLU 67 H -0.13 0.07 -0.37 -0.55 8.60 7.62 1nvlA12 GLU 67 HA -0.14 0.03 0.42 -0.75 4.29 3.85 1nvlA12 GLU 67 HB2 -0.06 -0.04 0.08 -0.04 2.09 2.03 1nvlA12 GLU 67 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 1nvlA12 GLU 67 HG2 -0.08 -0.01 0.01 -0.04 2.34 2.21 1nvlA12 GLU 67 HG3 -0.05 0.04 0.03 -0.04 2.34 2.31 1nvlA12 ASP 68 H -0.05 0.41 0.05 -0.55 8.40 8.25 1nvlA12 ASP 68 HA 0.02 -0.00 0.47 -0.75 4.63 4.36 1nvlA12 ASP 68 HB2 -0.03 0.10 0.17 -0.04 2.71 2.91 1nvlA12 ASP 68 HB3 0.01 0.03 0.04 -0.04 2.70 2.73 1nvlA12 ALA 69 H -0.07 0.31 -0.35 -0.55 8.40 7.75 1nvlA12 ALA 69 HA 0.04 -0.01 0.37 -0.75 4.34 3.99 1nvlA12 ALA 69 HB3 -0.16 0.12 0.08 -0.04 1.41 1.41 1nvlA12 MET 70 H -0.14 0.46 -0.18 -0.55 8.47 8.06 1nvlA12 MET 70 HA 0.30 0.00 0.48 -0.75 4.52 4.55 1nvlA12 MET 70 HB2 -0.06 0.14 0.30 -0.04 2.15 2.48 1nvlA12 MET 70 HB3 0.11 -0.14 0.08 -0.04 2.03 2.04 1nvlA12 MET 70 HG2 -1.90 0.02 0.05 -0.04 2.63 0.76 1nvlA12 MET 70 HG3 -0.52 0.26 0.01 -0.04 2.56 2.27 1nvlA12 MET 70 HE3 -0.48 0.03 -0.02 -0.04 2.10 1.59 1nvlA12 LYS 71 H 0.07 0.58 0.04 -0.55 8.42 8.56 1nvlA12 LYS 71 HA 0.13 -0.04 0.37 -0.75 4.32 4.02 1nvlA12 LYS 71 HB2 0.09 0.15 0.25 -0.04 1.87 2.32 1nvlA12 LYS 71 HB3 0.08 -0.02 0.07 -0.04 1.79 1.89 1nvlA12 LYS 71 HG2 0.06 -0.01 0.11 -0.04 1.46 1.57 1nvlA12 LYS 71 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 1nvlA12 LYS 71 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 1nvlA12 LYS 71 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1nvlA12 LYS 71 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 1nvlA12 LYS 71 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1nvlA12 ALA 72 H 0.19 0.53 -0.01 -0.55 8.40 8.56 1nvlA12 ALA 72 HA 0.21 -0.04 0.36 -0.75 4.34 4.11 1nvlA12 ALA 72 HB3 0.42 0.02 0.09 -0.04 1.41 1.89 1nvlA12 TYR 73 H 0.46 0.75 -0.29 -0.55 8.29 8.66 1nvlA12 TYR 73 HA 0.44 -0.03 0.42 -0.75 4.56 4.63 1nvlA12 TYR 73 HB2 0.40 0.04 -0.09 -0.04 3.06 3.37 1nvlA12 TYR 73 HB3 0.44 0.09 0.29 -0.04 2.98 3.76 1nvlA12 TYR 73 HD2 0.25 -0.02 0.01 -0.04 7.15 7.34 1nvlA12 TYR 73 HE2 -0.15 0.02 -0.06 -0.04 6.85 6.62 1nvlA12 ILE 74 H 0.39 0.87 0.12 -0.55 8.25 9.08 1nvlA12 ILE 74 HA -0.06 -0.02 0.44 -0.75 4.18 3.78 1nvlA12 ILE 74 HB 0.16 0.15 0.19 -0.04 1.89 2.34 1nvlA12 ILE 74 HG12 0.26 -0.01 0.07 -0.04 1.49 1.77 1nvlA12 ILE 74 HG13 0.57 0.15 0.15 -0.04 1.21 2.03 1nvlA12 ILE 74 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.85 1nvlA12 ILE 74 HD13 0.25 -0.05 -0.20 -0.04 0.88 0.84 1nvlA12 ASP 75 H 0.08 0.82 -0.03 -0.55 8.40 8.72 1nvlA12 ASP 75 HA -0.02 -0.01 0.40 -0.75 4.63 4.24 1nvlA12 ASP 75 HB2 0.06 0.18 0.08 -0.04 2.71 3.00 1nvlA12 ASP 75 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 1nvlA12 LYS 76 H -0.09 0.40 -0.65 -0.55 8.42 7.52 1nvlA12 LYS 76 HA -0.33 0.02 0.66 -0.75 4.32 3.91 1nvlA12 LYS 76 HB2 -0.85 0.14 0.14 -0.04 1.87 1.26 1nvlA12 LYS 76 HB3 -0.22 0.14 0.18 -0.04 1.79 1.85 1nvlA12 LYS 76 HG2 -0.58 -0.04 -0.02 -0.04 1.46 0.77 1nvlA12 LYS 76 HG3 -0.35 -0.08 -0.02 -0.04 1.46 0.96 1nvlA12 LYS 76 HD2 -0.77 0.01 0.04 -0.04 1.69 0.93 1nvlA12 LYS 76 HD3 -2.36 -0.00 0.01 -0.04 1.68 -0.71 1nvlA12 LYS 76 HE2 -0.27 -0.04 0.02 -0.04 2.99 2.66 1nvlA12 LYS 76 HE3 -0.33 -0.00 0.01 -0.04 2.99 2.62 1nvlA12 VAL 77 H -0.25 0.74 0.13 -0.55 8.24 8.31 1nvlA12 VAL 77 HA -0.17 -0.03 0.42 -0.75 4.13 3.60 1nvlA12 VAL 77 HB -0.17 0.12 0.24 -0.04 2.12 2.26 1nvlA12 VAL 77 HG13 -0.11 -0.01 -0.04 -0.04 0.97 0.77 1nvlA12 VAL 77 HG23 -0.60 0.05 -0.03 -0.04 0.95 0.33 1nvlA12 GLU 78 H -0.09 0.72 -0.16 -0.55 8.60 8.52 1nvlA12 GLU 78 HA -0.04 -0.03 0.34 -0.75 4.29 3.80 1nvlA12 GLU 78 HB2 -0.06 0.06 0.15 -0.04 2.09 2.20 1nvlA12 GLU 78 HB3 -0.04 -0.01 0.02 -0.04 1.99 1.92 1nvlA12 GLU 78 HG2 -0.03 0.05 0.01 -0.04 2.34 2.32 1nvlA12 GLU 78 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 1nvlA12 GLU 79 H -0.11 0.54 -0.11 -0.55 8.60 8.37 1nvlA12 GLU 79 HA -0.07 -0.05 0.43 -0.75 4.29 3.85 1nvlA12 GLU 79 HB2 -0.18 0.08 0.31 -0.04 2.09 2.25 1nvlA12 GLU 79 HB3 -0.11 -0.07 -0.01 -0.04 1.99 1.76 1nvlA12 GLU 79 HG2 -0.10 0.06 0.12 -0.04 2.34 2.38 1nvlA12 GLU 79 HG3 -0.13 -0.05 0.06 -0.04 2.34 2.17 1nvlA12 LEU 80 H -0.06 0.78 -0.12 -0.55 8.37 8.42 1nvlA12 LEU 80 HA 0.17 -0.06 0.47 -0.75 4.35 4.17 1nvlA12 LEU 80 HB2 0.02 0.14 0.21 -0.04 1.64 1.96 1nvlA12 LEU 80 HB3 0.20 -0.04 0.05 -0.04 1.64 1.80 1nvlA12 LEU 80 HG -0.07 0.24 -0.04 -0.04 1.64 1.73 1nvlA12 LEU 80 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.75 1nvlA12 LEU 80 HD23 0.12 -0.04 -0.01 -0.04 0.89 0.92 1nvlA12 LYS 81 H 0.01 0.79 0.02 -0.55 8.42 8.68 1nvlA12 LYS 81 HA 0.05 -0.12 0.40 -0.75 4.32 3.89 1nvlA12 LYS 81 HB2 -0.01 0.01 0.11 -0.04 1.87 1.93 1nvlA12 LYS 81 HB3 -0.02 0.32 0.26 -0.04 1.79 2.31 1nvlA12 LYS 81 HG2 -0.01 0.05 -0.19 -0.04 1.46 1.27 1nvlA12 LYS 81 HG3 -0.00 -0.14 0.03 -0.04 1.46 1.30 1nvlA12 LYS 81 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.54 1nvlA12 LYS 81 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 1nvlA12 LYS 81 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1nvlA12 LYS 81 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1nvlA12 LYS 82 H -0.03 0.44 -0.19 -0.55 8.42 8.08 1nvlA12 LYS 82 HA -0.04 0.01 0.38 -0.75 4.32 3.92 1nvlA12 LYS 82 HB2 -0.07 0.14 0.10 -0.04 1.87 2.01 1nvlA12 LYS 82 HB3 -0.05 -0.06 0.06 -0.04 1.79 1.69 1nvlA12 LYS 82 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 1nvlA12 LYS 82 HG3 -0.04 0.26 0.08 -0.04 1.46 1.72 1nvlA12 LYS 82 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 1nvlA12 LYS 82 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.53 1nvlA12 LYS 82 HE2 -0.05 0.06 0.04 -0.04 2.99 3.00 1nvlA12 LYS 82 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 1nvlA12 LYS 83 H -0.12 0.38 -0.27 -0.55 8.42 7.85 1nvlA12 LYS 83 HA -0.24 0.02 0.62 -0.75 4.32 3.97 1nvlA12 LYS 83 HB2 -0.77 0.07 0.24 -0.04 1.87 1.37 1nvlA12 LYS 83 HB3 -0.68 -0.09 0.07 -0.04 1.79 1.04 1nvlA12 LYS 83 HG2 -0.18 -0.07 0.02 -0.04 1.46 1.18 1nvlA12 LYS 83 HG3 -0.15 0.17 0.11 -0.04 1.46 1.55 1nvlA12 LYS 83 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.56 1nvlA12 LYS 83 HD3 -0.17 -0.10 0.02 -0.04 1.68 1.38 1nvlA12 LYS 83 HE2 -0.08 0.11 -0.08 -0.04 2.99 2.91 1nvlA12 LYS 83 HE3 -0.05 -0.09 -0.07 -0.04 2.99 2.74 1nvlA12 TYR 84 H -0.14 0.67 0.15 -0.55 8.29 8.43 1nvlA12 TYR 84 HA -0.01 0.08 0.64 -0.75 4.56 4.51 1nvlA12 TYR 84 HB2 -0.02 0.01 -0.01 -0.04 3.06 2.99 1nvlA12 TYR 84 HB3 -0.01 -0.02 0.01 -0.04 2.98 2.91 1nvlA12 TYR 84 HD2 -0.02 -0.01 0.06 -0.04 7.15 7.14 1nvlA12 TYR 84 HE2 -0.02 -0.04 0.02 -0.04 6.85 6.78 1nvlA12 GLY 85 H 0.03 0.63 0.09 -0.55 8.43 8.64 1nvlA12 GLY 85 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 1nvlA12 GLY 85 HA3 0.03 0.12 0.78 -0.51 4.01 4.43 1nvlA12 ILE 86 H 0.03 0.15 0.06 -0.55 8.25 7.93 1nvlA12 ILE 86 HA 0.01 0.24 0.68 -0.75 4.18 4.35 1nvlA12 ILE 86 HB 0.02 0.07 -0.18 -0.04 1.89 1.76 1nvlA12 ILE 86 HG12 -0.01 -0.05 -0.00 -0.04 1.49 1.39 1nvlA12 ILE 86 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 1nvlA12 ILE 86 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 1nvlA12 ILE 86 HD13 0.01 0.03 -0.07 -0.04 0.88 0.81