============================================================================= 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 9.216 1.742 -6.576 -99.200 -91.000 HIS 14 0.900 17.508 6.449 3.380 -99.200 -91.000 PHE 26 1.000 14.936 -7.919 -8.499 -99.200 -91.000 TYR 28 0.840 20.139 1.885 -13.067 -99.200 -91.000 HIS 30 0.900 12.846 -6.043 -10.972 -99.200 -91.000 TYR 31 0.840 13.875 4.012 -8.235 -99.200 -91.000 PHE 49 1.000 31.061 0.042 -15.325 -99.200 -91.000 TRP 55 1.040 19.606 1.114 -21.330 -99.200 -91.000 TRP6 55 1.020 19.000 0.097 -23.361 -99.200 -91.000 TRP 58 1.040 14.168 -0.423 -17.243 -99.200 -91.000 TRP6 58 1.020 14.726 1.850 -17.275 -99.200 -91.000 TYR 73 0.840 13.026 -0.820 -5.751 -99.200 -91.000 TYR 84 0.840 24.168 -5.810 1.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvlA16 SER 1 HA -0.05 -0.04 0.24 -0.75 4.49 3.88 1nvlA16 SER 1 HB2 -0.00 -0.04 -0.11 -0.04 3.95 3.76 1nvlA16 SER 1 HB3 -0.02 0.02 0.04 -0.04 3.93 3.93 1nvlA16 GLN 2 H -0.02 0.20 0.14 -0.55 8.47 8.24 1nvlA16 GLN 2 HA 0.03 0.18 0.85 -0.75 4.36 4.67 1nvlA16 GLN 2 HB2 0.00 0.15 -0.07 -0.04 2.15 2.19 1nvlA16 GLN 2 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1nvlA16 GLN 2 HG2 0.14 -0.42 -0.15 -0.04 2.40 1.92 1nvlA16 GLN 2 HG3 0.06 0.05 0.10 -0.04 2.39 2.56 1nvlA16 GLN 2 HE21 0.04 0.04 -0.01 -0.04 6.97 7.00 1nvlA16 GLN 2 HE22 0.01 0.07 -0.01 -0.04 7.69 7.72 1nvlA16 ALA 3 H 0.06 0.21 0.19 -0.55 8.40 8.31 1nvlA16 ALA 3 HA 0.10 0.19 0.78 -0.75 4.34 4.66 1nvlA16 ALA 3 HB3 0.05 0.06 0.07 -0.04 1.41 1.55 1nvlA16 GLU 4 H 0.09 0.09 0.08 -0.55 8.60 8.32 1nvlA16 GLU 4 HA 0.07 0.13 0.43 -0.75 4.29 4.17 1nvlA16 GLU 4 HB2 0.10 -0.05 0.14 -0.04 2.09 2.23 1nvlA16 GLU 4 HB3 0.09 0.09 -0.02 -0.04 1.99 2.12 1nvlA16 GLU 4 HG2 0.05 -0.04 0.06 -0.04 2.34 2.37 1nvlA16 GLU 4 HG3 0.05 0.06 0.04 -0.04 2.34 2.45 1nvlA16 PHE 5 H 0.26 0.03 -0.40 -0.55 8.34 7.67 1nvlA16 PHE 5 HA 0.19 0.12 0.38 -0.75 4.62 4.55 1nvlA16 PHE 5 HB2 0.07 0.01 0.01 -0.04 3.15 3.20 1nvlA16 PHE 5 HB3 0.04 0.02 -0.03 -0.04 3.06 3.05 1nvlA16 PHE 5 HD2 0.10 -0.00 -0.09 -0.04 7.28 7.25 1nvlA16 PHE 5 HE2 -0.27 0.03 -0.12 -0.04 7.38 6.98 1nvlA16 PHE 5 HZ -0.81 0.13 0.05 -0.04 7.32 6.65 1nvlA16 ASP 6 H 0.24 0.12 -0.28 -0.55 8.40 7.93 1nvlA16 ASP 6 HA 0.05 0.07 0.43 -0.75 4.63 4.43 1nvlA16 ASP 6 HB2 0.10 0.08 0.23 -0.04 2.71 3.08 1nvlA16 ASP 6 HB3 0.09 0.03 0.04 -0.04 2.70 2.82 1nvlA16 LYS 7 H 0.07 0.62 -0.13 -0.55 8.42 8.43 1nvlA16 LYS 7 HA 0.04 0.02 0.34 -0.75 4.32 3.97 1nvlA16 LYS 7 HB2 0.04 -0.03 0.09 -0.04 1.87 1.94 1nvlA16 LYS 7 HB3 0.05 0.12 0.21 -0.04 1.79 2.13 1nvlA16 LYS 7 HG2 0.02 0.03 -0.23 -0.04 1.46 1.23 1nvlA16 LYS 7 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1nvlA16 LYS 7 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 1nvlA16 LYS 7 HD3 0.04 0.00 0.08 -0.04 1.68 1.76 1nvlA16 LYS 7 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1nvlA16 LYS 7 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1nvlA16 ALA 8 H 0.02 0.33 -0.45 -0.55 8.40 7.76 1nvlA16 ALA 8 HA -0.03 0.01 0.38 -0.75 4.34 3.96 1nvlA16 ALA 8 HB3 -0.04 0.05 0.15 -0.04 1.41 1.52 1nvlA16 ALA 9 H -0.08 0.72 0.04 -0.55 8.40 8.53 1nvlA16 ALA 9 HA 0.06 -0.04 0.36 -0.75 4.34 3.97 1nvlA16 ALA 9 HB3 -0.15 0.02 0.14 -0.04 1.41 1.38 1nvlA16 GLU 10 H -0.00 0.77 -0.18 -0.55 8.60 8.64 1nvlA16 GLU 10 HA -0.14 -0.01 0.47 -0.75 4.29 3.85 1nvlA16 GLU 10 HB2 0.09 0.10 0.15 -0.04 2.09 2.39 1nvlA16 GLU 10 HB3 0.29 -0.03 0.00 -0.04 1.99 2.21 1nvlA16 GLU 10 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1nvlA16 GLU 10 HG3 0.07 -0.05 -0.03 -0.04 2.34 2.29 1nvlA16 GLU 11 H 0.06 0.71 0.04 -0.55 8.60 8.86 1nvlA16 GLU 11 HA 0.12 -0.05 0.31 -0.75 4.29 3.91 1nvlA16 GLU 11 HB2 -0.01 0.10 0.26 -0.04 2.09 2.41 1nvlA16 GLU 11 HB3 0.00 -0.08 0.01 -0.04 1.99 1.89 1nvlA16 GLU 11 HG2 0.03 -0.06 0.08 -0.04 2.34 2.35 1nvlA16 GLU 11 HG3 0.01 0.05 -0.11 -0.04 2.34 2.24 1nvlA16 VAL 12 H -0.03 0.68 -0.25 -0.55 8.24 8.10 1nvlA16 VAL 12 HA -0.04 -0.01 0.43 -0.75 4.13 3.75 1nvlA16 VAL 12 HB -0.06 0.13 0.07 -0.04 2.12 2.23 1nvlA16 VAL 12 HG13 -0.04 0.00 -0.05 -0.04 0.97 0.84 1nvlA16 VAL 12 HG23 -0.11 -0.03 0.02 -0.04 0.95 0.79 1nvlA16 LYS 13 H -0.13 0.79 0.16 -0.55 8.42 8.69 1nvlA16 LYS 13 HA -0.14 -0.04 0.40 -0.75 4.32 3.79 1nvlA16 LYS 13 HB2 -0.27 0.12 0.22 -0.04 1.87 1.90 1nvlA16 LYS 13 HB3 -0.38 -0.01 -0.04 -0.04 1.79 1.31 1nvlA16 LYS 13 HG2 -0.14 -0.02 0.07 -0.04 1.46 1.32 1nvlA16 LYS 13 HG3 -0.19 -0.02 0.04 -0.04 1.46 1.24 1nvlA16 LYS 13 HD2 -0.13 -0.05 -0.02 -0.04 1.69 1.45 1nvlA16 LYS 13 HD3 -0.18 -0.01 -0.03 -0.04 1.68 1.42 1nvlA16 LYS 13 HE2 -0.10 -0.04 -0.03 -0.04 2.99 2.78 1nvlA16 LYS 13 HE3 -0.17 0.06 -0.04 -0.04 2.99 2.80 1nvlA16 HIS 14 H -0.14 0.53 -0.63 -0.55 8.41 7.62 1nvlA16 HIS 14 HA -0.03 -0.01 0.38 -0.75 4.63 4.22 1nvlA16 HIS 14 HB2 -0.02 0.19 0.03 -0.04 3.26 3.42 1nvlA16 HIS 14 HB3 -0.02 -0.13 0.07 -0.04 3.20 3.07 1nvlA16 HIS 14 HD2 -0.02 0.00 -0.05 -0.04 6.97 6.86 1nvlA16 HIS 14 HE1 -0.01 -0.09 -0.06 -0.04 7.75 7.54 1nvlA16 LEU 15 H -0.02 0.52 -0.48 -0.55 8.37 7.85 1nvlA16 LEU 15 HA 0.01 -0.10 0.50 -0.75 4.35 4.01 1nvlA16 LEU 15 HB2 -0.10 0.14 0.23 -0.04 1.64 1.86 1nvlA16 LEU 15 HB3 -0.15 -0.03 0.11 -0.04 1.64 1.54 1nvlA16 LEU 15 HG -0.03 0.11 0.23 -0.04 1.64 1.91 1nvlA16 LEU 15 HD13 -0.11 -0.03 0.08 -0.04 0.93 0.83 1nvlA16 LEU 15 HD23 0.05 -0.05 -0.04 -0.04 0.89 0.81 1nvlA16 LYS 16 H 0.02 0.14 0.18 -0.55 8.42 8.20 1nvlA16 LYS 16 HA 0.00 0.07 0.32 -0.75 4.32 3.96 1nvlA16 LYS 16 HB2 0.03 0.03 0.05 -0.04 1.87 1.94 1nvlA16 LYS 16 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 1nvlA16 LYS 16 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 1nvlA16 LYS 16 HG3 0.01 -0.04 0.07 -0.04 1.46 1.47 1nvlA16 LYS 16 HD2 0.03 0.28 0.14 -0.04 1.69 2.10 1nvlA16 LYS 16 HD3 0.03 -0.08 0.10 -0.04 1.68 1.69 1nvlA16 LYS 16 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1nvlA16 LYS 16 HE3 0.01 -0.06 0.04 -0.04 2.99 2.94 1nvlA16 THR 17 H -0.08 -0.05 -1.07 -0.55 8.28 6.54 1nvlA16 THR 17 HA -0.08 0.12 0.72 -0.75 4.39 4.39 1nvlA16 THR 17 HB -0.16 -0.03 -0.12 -0.04 4.32 3.97 1nvlA16 THR 17 HG23 -0.10 -0.00 -0.20 -0.04 1.22 0.88 1nvlA16 LYS 18 H -0.12 0.14 0.06 -0.55 8.42 7.94 1nvlA16 LYS 18 HA -0.15 0.16 0.62 -0.75 4.32 4.19 1nvlA16 LYS 18 HB2 -0.06 -0.03 0.07 -0.04 1.87 1.81 1nvlA16 LYS 18 HB3 -0.07 0.05 0.05 -0.04 1.79 1.78 1nvlA16 LYS 18 HG2 -0.04 0.00 0.09 -0.04 1.46 1.47 1nvlA16 LYS 18 HG3 -0.06 -0.04 0.23 -0.04 1.46 1.55 1nvlA16 LYS 18 HD2 -0.03 0.11 0.01 -0.04 1.69 1.74 1nvlA16 LYS 18 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 1nvlA16 LYS 18 HE2 0.00 -0.07 0.03 -0.04 2.99 2.92 1nvlA16 LYS 18 HE3 -0.01 0.00 0.05 -0.04 2.99 2.99 1nvlA16 PRO 19 HA -0.27 0.08 0.21 -0.51 4.44 3.95 1nvlA16 PRO 19 HB2 -0.03 -0.04 0.02 -0.04 2.28 2.18 1nvlA16 PRO 19 HB3 0.13 -0.03 0.11 -0.04 2.02 2.19 1nvlA16 PRO 19 HG2 -0.19 0.03 0.03 -0.04 2.03 1.85 1nvlA16 PRO 19 HG3 -1.13 0.09 -0.04 -0.04 2.03 0.90 1nvlA16 PRO 19 HD2 -0.15 0.02 0.11 -0.04 3.68 3.63 1nvlA16 PRO 19 HD3 -0.29 0.55 0.39 -0.04 3.65 4.25 1nvlA16 ALA 20 H 0.12 0.09 0.12 -0.55 8.40 8.18 1nvlA16 ALA 20 HA 0.04 0.21 0.59 -0.75 4.34 4.43 1nvlA16 ALA 20 HB3 0.07 0.01 0.09 -0.04 1.41 1.53 1nvlA16 ASP 21 H 0.04 0.20 0.14 -0.55 8.40 8.22 1nvlA16 ASP 21 HA 0.02 0.09 0.36 -0.75 4.63 4.35 1nvlA16 ASP 21 HB2 0.03 -0.05 0.14 -0.04 2.71 2.79 1nvlA16 ASP 21 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1nvlA16 GLU 22 H 0.05 0.13 -0.08 -0.55 8.60 8.16 1nvlA16 GLU 22 HA 0.09 0.05 0.30 -0.75 4.29 3.98 1nvlA16 GLU 22 HB2 0.06 -0.05 0.01 -0.04 2.09 2.07 1nvlA16 GLU 22 HB3 0.09 0.08 -0.05 -0.04 1.99 2.07 1nvlA16 GLU 22 HG2 0.06 0.03 0.05 -0.04 2.34 2.44 1nvlA16 GLU 22 HG3 0.05 -0.04 0.06 -0.04 2.34 2.36 1nvlA16 GLU 23 H 0.07 0.05 -0.52 -0.55 8.60 7.65 1nvlA16 GLU 23 HA 0.06 0.06 0.46 -0.75 4.29 4.12 1nvlA16 GLU 23 HB2 0.07 0.07 0.12 -0.04 2.09 2.30 1nvlA16 GLU 23 HB3 0.05 0.06 0.02 -0.04 1.99 2.07 1nvlA16 GLU 23 HG2 0.01 0.06 -0.03 -0.04 2.34 2.33 1nvlA16 GLU 23 HG3 0.05 -0.11 -0.02 -0.04 2.34 2.22 1nvlA16 MET 24 H 0.05 0.70 0.01 -0.55 8.47 8.68 1nvlA16 MET 24 HA 0.06 0.02 0.33 -0.75 4.52 4.18 1nvlA16 MET 24 HB2 0.02 0.01 0.08 -0.04 2.15 2.23 1nvlA16 MET 24 HB3 -0.01 -0.04 -0.07 -0.04 2.03 1.87 1nvlA16 MET 24 HG2 -0.02 -0.02 -0.09 -0.04 2.63 2.46 1nvlA16 MET 24 HG3 -0.00 0.11 -0.46 -0.04 2.56 2.16 1nvlA16 MET 24 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 1nvlA16 LEU 25 H 0.09 0.84 -0.16 -0.55 8.37 8.59 1nvlA16 LEU 25 HA 0.14 -0.04 0.28 -0.75 4.35 3.98 1nvlA16 LEU 25 HB2 0.12 0.14 -0.02 -0.04 1.64 1.85 1nvlA16 LEU 25 HB3 0.12 0.01 -0.07 -0.04 1.64 1.66 1nvlA16 LEU 25 HG 0.05 -0.04 -0.32 -0.04 1.64 1.28 1nvlA16 LEU 25 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.78 1nvlA16 LEU 25 HD23 0.04 0.01 -0.24 -0.04 0.89 0.66 1nvlA16 PHE 26 H 0.28 0.63 -0.17 -0.55 8.34 8.53 1nvlA16 PHE 26 HA 0.25 -0.01 0.37 -0.75 4.62 4.48 1nvlA16 PHE 26 HB2 0.08 0.04 0.17 -0.04 3.15 3.40 1nvlA16 PHE 26 HB3 0.06 0.07 0.25 -0.04 3.06 3.40 1nvlA16 PHE 26 HD2 0.03 0.01 -0.31 -0.04 7.28 6.96 1nvlA16 PHE 26 HE2 -0.29 -0.01 -0.32 -0.04 7.38 6.72 1nvlA16 PHE 26 HZ -0.38 -0.06 -0.04 -0.04 7.32 6.79 1nvlA16 ILE 27 H 0.33 0.80 0.01 -0.55 8.25 8.84 1nvlA16 ILE 27 HA 0.51 -0.06 0.40 -0.75 4.18 4.27 1nvlA16 ILE 27 HB 0.17 0.12 0.18 -0.04 1.89 2.33 1nvlA16 ILE 27 HG12 0.04 0.01 0.03 -0.04 1.49 1.53 1nvlA16 ILE 27 HG13 -0.00 -0.02 -0.08 -0.04 1.21 1.07 1nvlA16 ILE 27 HG23 0.19 -0.01 -0.11 -0.04 0.93 0.96 1nvlA16 ILE 27 HD13 -0.20 -0.02 -0.02 -0.04 0.88 0.60 1nvlA16 TYR 28 H 0.31 0.86 -0.07 -0.55 8.29 8.85 1nvlA16 TYR 28 HA 0.07 -0.03 0.42 -0.75 4.56 4.26 1nvlA16 TYR 28 HB2 0.07 0.03 0.08 -0.04 3.06 3.20 1nvlA16 TYR 28 HB3 0.08 0.04 0.15 -0.04 2.98 3.21 1nvlA16 TYR 28 HD2 0.08 0.11 0.02 -0.04 7.15 7.33 1nvlA16 TYR 28 HE2 0.17 -0.00 -0.09 -0.04 6.85 6.90 1nvlA16 SER 29 H 0.19 0.72 0.01 -0.55 8.46 8.83 1nvlA16 SER 29 HA -0.27 -0.05 0.37 -0.75 4.49 3.78 1nvlA16 SER 29 HB2 -0.15 0.04 -0.03 -0.04 3.95 3.77 1nvlA16 SER 29 HB3 0.07 -0.10 -0.32 -0.04 3.93 3.54 1nvlA16 HIS 30 H 0.11 0.72 -0.02 -0.55 8.41 8.68 1nvlA16 HIS 30 HA -0.09 -0.04 0.44 -0.75 4.63 4.19 1nvlA16 HIS 30 HB2 0.41 0.23 0.10 -0.04 3.26 3.96 1nvlA16 HIS 30 HB3 0.42 -0.06 0.02 -0.04 3.20 3.54 1nvlA16 HIS 30 HD2 0.05 0.05 0.11 -0.04 6.97 7.13 1nvlA16 HIS 30 HE1 -0.73 0.00 -0.03 -0.04 7.75 6.96 1nvlA16 TYR 31 H 0.30 0.83 0.09 -0.55 8.29 8.97 1nvlA16 TYR 31 HA -0.38 -0.08 0.36 -0.75 4.56 3.71 1nvlA16 TYR 31 HB2 -0.48 -0.02 0.15 -0.04 3.06 2.67 1nvlA16 TYR 31 HB3 -0.20 0.12 0.19 -0.04 2.98 3.05 1nvlA16 TYR 31 HD2 -0.68 0.01 -0.05 -0.04 7.15 6.39 1nvlA16 TYR 31 HE2 -0.13 -0.03 -0.03 -0.04 6.85 6.62 1nvlA16 LYS 32 H -0.51 0.75 -0.31 -0.55 8.42 7.79 1nvlA16 LYS 32 HA -0.76 -0.05 0.64 -0.75 4.32 3.39 1nvlA16 LYS 32 HB2 -1.64 0.33 0.23 -0.04 1.87 0.74 1nvlA16 LYS 32 HB3 -3.83 -0.05 0.04 -0.04 1.79 -2.10 1nvlA16 LYS 32 HG2 -1.39 -0.06 0.03 -0.04 1.46 -0.01 1nvlA16 LYS 32 HG3 -0.71 -0.07 0.04 -0.04 1.46 0.68 1nvlA16 LYS 32 HD2 -1.33 0.06 -0.10 -0.04 1.69 0.27 1nvlA16 LYS 32 HD3 -1.11 -0.07 -0.02 -0.04 1.68 0.44 1nvlA16 LYS 32 HE2 -0.32 0.05 0.07 -0.04 2.99 2.75 1nvlA16 LYS 32 HE3 -0.80 -0.10 0.06 -0.04 2.99 2.10 1nvlA16 GLN 33 H -0.81 0.90 0.21 -0.55 8.47 8.23 1nvlA16 GLN 33 HA -0.01 0.10 0.53 -0.75 4.36 4.23 1nvlA16 GLN 33 HB2 -0.37 0.27 0.18 -0.04 2.15 2.18 1nvlA16 GLN 33 HB3 -0.18 -0.11 -0.07 -0.04 2.02 1.63 1nvlA16 GLN 33 HG2 0.44 0.06 0.03 -0.04 2.40 2.88 1nvlA16 GLN 33 HG3 0.01 -0.01 -0.07 -0.04 2.39 2.29 1nvlA16 GLN 33 HE21 -0.07 0.03 -0.18 -0.04 6.97 6.71 1nvlA16 GLN 33 HE22 -0.02 0.32 -0.38 -0.04 7.69 7.57 1nvlA16 ALA 34 H -0.34 0.52 -0.56 -0.55 8.40 7.48 1nvlA16 ALA 34 HA -0.29 0.04 0.66 -0.75 4.34 4.00 1nvlA16 ALA 34 HB3 -0.45 -0.03 -0.13 -0.04 1.41 0.76 1nvlA16 THR 35 H -0.48 0.28 -0.09 -0.55 8.28 7.44 1nvlA16 THR 35 HA -0.34 0.11 0.87 -0.75 4.39 4.28 1nvlA16 THR 35 HB -0.26 -0.05 0.03 -0.04 4.32 4.00 1nvlA16 THR 35 HG23 -0.48 0.01 -0.03 -0.04 1.22 0.67 1nvlA16 VAL 36 H -0.32 0.37 0.28 -0.55 8.24 8.02 1nvlA16 VAL 36 HA -0.03 0.08 0.65 -0.75 4.13 4.07 1nvlA16 VAL 36 HB 0.06 0.07 0.13 -0.04 2.12 2.34 1nvlA16 VAL 36 HG13 0.29 -0.02 -0.14 -0.04 0.97 1.05 1nvlA16 VAL 36 HG23 -0.11 -0.02 0.05 -0.04 0.95 0.83 1nvlA16 GLY 37 H 0.01 0.56 0.15 -0.55 8.43 8.61 1nvlA16 GLY 37 HA2 0.01 0.21 0.25 -0.51 4.01 3.97 1nvlA16 GLY 37 HA3 0.03 0.09 0.76 -0.51 4.01 4.38 1nvlA16 ASP 38 H 0.01 0.17 0.10 -0.55 8.40 8.14 1nvlA16 ASP 38 HA -0.05 -0.02 0.52 -0.75 4.63 4.33 1nvlA16 ASP 38 HB2 -0.07 0.05 0.16 -0.04 2.71 2.80 1nvlA16 ASP 38 HB3 -0.10 0.01 0.11 -0.04 2.70 2.68 1nvlA16 ILE 39 H -0.55 0.21 0.20 -0.55 8.25 7.57 1nvlA16 ILE 39 HA -1.22 -0.05 0.27 -0.75 4.18 2.43 1nvlA16 ILE 39 HB -3.35 0.06 0.02 -0.04 1.89 -1.42 1nvlA16 ILE 39 HG12 -1.01 -0.09 -0.14 -0.04 1.49 0.20 1nvlA16 ILE 39 HG13 -2.58 -0.00 0.01 -0.04 1.21 -1.41 1nvlA16 ILE 39 HG23 -1.21 -0.00 -0.02 -0.04 0.93 -0.34 1nvlA16 ILE 39 HD13 -1.80 0.00 -0.01 -0.04 0.88 -0.97 1nvlA16 ASN 40 H -0.27 0.09 0.11 -0.55 8.53 7.91 1nvlA16 ASN 40 HA -0.11 0.19 0.79 -0.75 4.76 4.88 1nvlA16 ASN 40 HB2 -0.04 -0.05 0.18 -0.04 2.88 2.92 1nvlA16 ASN 40 HB3 -0.10 0.11 -0.03 -0.04 2.79 2.73 1nvlA16 ASN 40 HD21 -0.08 0.50 -0.01 -0.04 7.03 7.40 1nvlA16 ASN 40 HD22 -0.00 -0.05 -0.08 -0.04 7.74 7.57 1nvlA16 THR 41 H -0.10 0.03 -0.20 -0.55 8.28 7.47 1nvlA16 THR 41 HA 0.07 0.15 0.66 -0.75 4.39 4.51 1nvlA16 THR 41 HB 0.16 -0.06 0.12 -0.04 4.32 4.50 1nvlA16 THR 41 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1nvlA16 GLU 42 H 0.08 0.07 0.08 -0.55 8.60 8.28 1nvlA16 GLU 42 HA -0.12 0.19 0.61 -0.75 4.29 4.22 1nvlA16 GLU 42 HB2 -0.05 0.01 0.00 -0.04 2.09 2.01 1nvlA16 GLU 42 HB3 -0.14 -0.01 0.05 -0.04 1.99 1.85 1nvlA16 GLU 42 HG2 -0.05 0.03 -0.00 -0.04 2.34 2.27 1nvlA16 GLU 42 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.20 1nvlA16 ARG 43 H -0.40 0.12 0.10 -0.55 8.46 7.73 1nvlA16 ARG 43 HA -1.83 0.20 0.68 -0.75 4.34 2.63 1nvlA16 ARG 43 HB2 -0.86 0.06 0.05 -0.04 1.90 1.10 1nvlA16 ARG 43 HB3 -0.42 -0.02 0.16 -0.04 1.80 1.48 1nvlA16 ARG 43 HG2 -0.30 -0.07 -0.11 -0.04 1.67 1.15 1nvlA16 ARG 43 HG3 -0.61 0.02 0.05 -0.04 1.67 1.09 1nvlA16 ARG 43 HD2 -0.39 0.04 -0.00 -0.04 3.22 2.82 1nvlA16 ARG 43 HD3 -0.24 0.01 0.00 -0.04 3.22 2.95 1nvlA16 PRO 44 HA -0.04 0.07 0.28 -0.51 4.44 4.24 1nvlA16 PRO 44 HB2 -0.05 -0.09 -0.27 -0.04 2.28 1.83 1nvlA16 PRO 44 HB3 0.02 -0.02 -0.19 -0.04 2.02 1.78 1nvlA16 PRO 44 HG2 0.14 0.01 0.17 -0.04 2.03 2.31 1nvlA16 PRO 44 HG3 0.13 0.06 0.08 -0.04 2.03 2.27 1nvlA16 PRO 44 HD2 -0.61 0.04 0.24 -0.04 3.68 3.31 1nvlA16 PRO 44 HD3 -0.65 0.27 0.20 -0.04 3.65 3.44 1nvlA16 GLY 45 H -0.14 0.12 -0.36 -0.55 8.43 7.50 1nvlA16 GLY 45 HA2 -0.06 0.09 0.31 -0.51 4.01 3.84 1nvlA16 GLY 45 HA3 -0.02 0.15 0.83 -0.51 4.01 4.46 1nvlA16 MET 46 H -0.00 0.21 0.05 -0.55 8.47 8.18 1nvlA16 MET 46 HA -0.00 0.15 0.67 -0.75 4.52 4.59 1nvlA16 MET 46 HB2 0.00 0.02 0.22 -0.04 2.15 2.36 1nvlA16 MET 46 HB3 0.00 0.03 0.13 -0.04 2.03 2.15 1nvlA16 MET 46 HG2 -0.02 0.04 -0.11 -0.04 2.63 2.50 1nvlA16 MET 46 HG3 -0.01 -0.04 0.07 -0.04 2.56 2.53 1nvlA16 MET 46 HE3 -0.01 0.01 0.02 -0.04 2.10 2.07 1nvlA16 LEU 47 H 0.05 0.31 -0.50 -0.55 8.37 7.68 1nvlA16 LEU 47 HA 0.13 0.24 0.80 -0.75 4.35 4.77 1nvlA16 LEU 47 HB2 0.31 -0.18 0.15 -0.04 1.64 1.89 1nvlA16 LEU 47 HB3 0.36 0.04 0.06 -0.04 1.64 2.06 1nvlA16 LEU 47 HG 0.08 -0.05 -0.42 -0.04 1.64 1.21 1nvlA16 LEU 47 HD13 0.18 0.02 -0.03 -0.04 0.93 1.06 1nvlA16 LEU 47 HD23 0.04 0.08 -0.30 -0.04 0.89 0.67 1nvlA16 ASP 48 H 0.09 0.28 -0.11 -0.55 8.40 8.12 1nvlA16 ASP 48 HA 0.04 0.05 0.46 -0.75 4.63 4.43 1nvlA16 ASP 48 HB2 0.05 0.04 0.10 -0.04 2.71 2.86 1nvlA16 ASP 48 HB3 0.04 0.07 0.17 -0.04 2.70 2.94 1nvlA16 PHE 49 H 0.27 0.28 -0.62 -0.55 8.34 7.71 1nvlA16 PHE 49 HA 0.01 0.27 0.80 -0.75 4.62 4.95 1nvlA16 PHE 49 HB2 0.01 0.12 0.09 -0.04 3.15 3.32 1nvlA16 PHE 49 HB3 0.00 0.06 -0.02 -0.04 3.06 3.07 1nvlA16 PHE 49 HD2 0.00 0.09 0.01 -0.04 7.28 7.34 1nvlA16 PHE 49 HE2 -0.01 0.11 0.04 -0.04 7.38 7.49 1nvlA16 PHE 49 HZ -0.01 0.12 0.01 -0.04 7.32 7.40 1nvlA16 LYS 50 H -2.11 0.10 0.17 -0.55 8.42 6.03 1nvlA16 LYS 50 HA -0.30 0.13 0.61 -0.75 4.32 4.00 1nvlA16 LYS 50 HB2 -1.19 0.05 0.07 -0.04 1.87 0.76 1nvlA16 LYS 50 HB3 -0.32 0.04 0.05 -0.04 1.79 1.52 1nvlA16 LYS 50 HG2 -0.07 0.03 -0.05 -0.04 1.46 1.33 1nvlA16 LYS 50 HG3 0.07 -0.08 -0.10 -0.04 1.46 1.30 1nvlA16 LYS 50 HD2 0.35 0.03 0.01 -0.04 1.69 2.04 1nvlA16 LYS 50 HD3 0.05 0.02 -0.00 -0.04 1.68 1.70 1nvlA16 LYS 50 HE2 0.22 0.01 -0.00 -0.04 2.99 3.17 1nvlA16 LYS 50 HE3 0.12 0.07 0.00 -0.04 2.99 3.14 1nvlA16 GLY 51 H -2.06 -0.08 0.12 -0.55 8.43 5.87 1nvlA16 GLY 51 HA2 -0.17 0.11 0.36 -0.51 4.01 3.80 1nvlA16 GLY 51 HA3 -0.09 0.18 0.37 -0.51 4.01 3.96 1nvlA16 LYS 52 H -0.09 0.24 -0.13 -0.55 8.42 7.89 1nvlA16 LYS 52 HA 0.07 0.10 0.54 -0.75 4.32 4.28 1nvlA16 LYS 52 HB2 0.01 0.03 -0.00 -0.04 1.87 1.87 1nvlA16 LYS 52 HB3 0.07 0.01 -0.02 -0.04 1.79 1.81 1nvlA16 LYS 52 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.45 1nvlA16 LYS 52 HG3 -0.05 -0.02 -0.02 -0.04 1.46 1.34 1nvlA16 LYS 52 HD2 -0.01 -0.10 -0.18 -0.04 1.69 1.36 1nvlA16 LYS 52 HD3 0.00 0.01 -0.21 -0.04 1.68 1.44 1nvlA16 LYS 52 HE2 -0.05 0.14 0.04 -0.04 2.99 3.09 1nvlA16 LYS 52 HE3 0.00 -0.30 -0.03 -0.04 2.99 2.62 1nvlA16 ALA 53 H -0.07 0.08 -0.45 -0.55 8.40 7.42 1nvlA16 ALA 53 HA 0.06 0.02 0.31 -0.75 4.34 3.97 1nvlA16 ALA 53 HB3 -0.05 0.04 0.12 -0.04 1.41 1.49 1nvlA16 LYS 54 H -0.02 0.62 -0.13 -0.55 8.42 8.34 1nvlA16 LYS 54 HA 0.17 0.02 0.34 -0.75 4.32 4.09 1nvlA16 LYS 54 HB2 -0.30 0.00 0.03 -0.04 1.87 1.56 1nvlA16 LYS 54 HB3 -0.14 -0.06 0.02 -0.04 1.79 1.58 1nvlA16 LYS 54 HG2 0.04 0.22 -0.00 -0.04 1.46 1.68 1nvlA16 LYS 54 HG3 0.23 -0.02 -0.21 -0.04 1.46 1.42 1nvlA16 LYS 54 HD2 -0.36 -0.02 -0.06 -0.04 1.69 1.21 1nvlA16 LYS 54 HD3 -0.19 -0.11 -0.17 -0.04 1.68 1.18 1nvlA16 LYS 54 HE2 0.03 0.18 0.11 -0.04 2.99 3.27 1nvlA16 LYS 54 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.01 1nvlA16 TRP 55 H 0.33 0.33 -0.55 -0.55 7.97 7.52 1nvlA16 TRP 55 HA 0.30 0.13 0.74 -0.75 4.62 5.04 1nvlA16 TRP 55 HB2 0.10 0.02 0.18 -0.04 3.23 3.48 1nvlA16 TRP 55 HB3 0.04 -0.08 0.26 -0.04 3.23 3.40 1nvlA16 TRP 55 HD1 0.14 -0.04 0.03 -0.04 7.22 7.31 1nvlA16 TRP 55 HE1 -0.13 -0.09 -0.11 -0.04 10.20 9.83 1nvlA16 TRP 55 HE3 -0.03 -0.06 -0.05 -0.04 7.59 7.42 1nvlA16 TRP 55 HZ2 -0.17 0.26 -0.29 -0.04 7.44 7.20 1nvlA16 TRP 55 HZ3 -0.06 -0.02 -0.04 -0.04 7.13 6.96 1nvlA16 TRP 55 HH2 -0.11 0.03 -0.08 -0.04 7.19 6.99 1nvlA16 ASP 56 H 0.39 0.49 0.22 -0.55 8.40 8.95 1nvlA16 ASP 56 HA 0.10 0.01 0.45 -0.75 4.63 4.43 1nvlA16 ASP 56 HB2 0.15 0.14 0.22 -0.04 2.71 3.17 1nvlA16 ASP 56 HB3 0.10 -0.01 0.04 -0.04 2.70 2.79 1nvlA16 ALA 57 H 0.13 0.78 -0.10 -0.55 8.40 8.66 1nvlA16 ALA 57 HA 0.06 -0.02 0.28 -0.75 4.34 3.91 1nvlA16 ALA 57 HB3 0.13 0.02 -0.01 -0.04 1.41 1.50 1nvlA16 TRP 58 H 0.13 0.50 -0.74 -0.55 7.97 7.32 1nvlA16 TRP 58 HA -0.21 0.08 0.74 -0.75 4.62 4.48 1nvlA16 TRP 58 HB2 -0.14 0.00 0.10 -0.04 3.23 3.15 1nvlA16 TRP 58 HB3 -0.33 0.17 0.22 -0.04 3.23 3.25 1nvlA16 TRP 58 HD1 -0.25 -0.06 0.15 -0.04 7.22 7.01 1nvlA16 TRP 58 HE1 -0.21 0.61 0.16 -0.04 10.20 10.72 1nvlA16 TRP 58 HE3 -0.21 0.09 0.05 -0.04 7.59 7.48 1nvlA16 TRP 58 HZ2 -0.15 0.03 -0.26 -0.04 7.44 7.01 1nvlA16 TRP 58 HZ3 -0.07 -0.00 -0.01 -0.04 7.13 7.00 1nvlA16 TRP 58 HH2 -0.09 -0.01 -0.05 -0.04 7.19 7.00 1nvlA16 ASN 59 H -0.26 0.56 0.17 -0.55 8.53 8.46 1nvlA16 ASN 59 HA -0.68 0.03 0.47 -0.75 4.76 3.82 1nvlA16 ASN 59 HB2 -0.91 -0.04 -0.00 -0.04 2.88 1.89 1nvlA16 ASN 59 HB3 -0.19 0.02 0.21 -0.04 2.79 2.78 1nvlA16 ASN 59 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 1nvlA16 ASN 59 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68 1nvlA16 GLU 60 H -0.10 0.76 -0.09 -0.55 8.60 8.62 1nvlA16 GLU 60 HA -0.06 0.02 0.32 -0.75 4.29 3.82 1nvlA16 GLU 60 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.00 1nvlA16 GLU 60 HB3 -0.02 0.10 -0.12 -0.04 1.99 1.91 1nvlA16 GLU 60 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.21 1nvlA16 GLU 60 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1nvlA16 LEU 61 H -0.07 0.28 -0.85 -0.55 8.37 7.19 1nvlA16 LEU 61 HA -0.05 0.11 0.69 -0.75 4.35 4.34 1nvlA16 LEU 61 HB2 0.08 0.10 0.05 -0.04 1.64 1.83 1nvlA16 LEU 61 HB3 -0.10 -0.12 0.09 -0.04 1.64 1.47 1nvlA16 LEU 61 HG -0.07 0.22 0.06 -0.04 1.64 1.81 1nvlA16 LEU 61 HD13 -0.53 -0.03 -0.07 -0.04 0.93 0.25 1nvlA16 LEU 61 HD23 -0.10 -0.01 -0.15 -0.04 0.89 0.59 1nvlA16 LYS 62 H -0.15 0.45 -0.14 -0.55 8.42 8.02 1nvlA16 LYS 62 HA -0.12 -0.17 0.46 -0.75 4.32 3.75 1nvlA16 LYS 62 HB2 -0.33 0.11 0.32 -0.04 1.87 1.93 1nvlA16 LYS 62 HB3 -0.17 0.01 0.13 -0.04 1.79 1.73 1nvlA16 LYS 62 HG2 -0.18 -0.14 -0.00 -0.04 1.46 1.10 1nvlA16 LYS 62 HG3 -0.39 0.03 -0.12 -0.04 1.46 0.93 1nvlA16 LYS 62 HD2 -0.13 -0.06 -0.06 -0.04 1.69 1.40 1nvlA16 LYS 62 HD3 -0.18 0.06 -0.06 -0.04 1.68 1.46 1nvlA16 LYS 62 HE2 -0.23 0.06 0.07 -0.04 2.99 2.86 1nvlA16 LYS 62 HE3 -0.12 -0.08 0.01 -0.04 2.99 2.75 1nvlA16 GLY 63 H -0.06 0.04 0.26 -0.55 8.43 8.13 1nvlA16 GLY 63 HA2 -0.04 -0.04 0.35 -0.51 4.01 3.76 1nvlA16 GLY 63 HA3 -0.04 0.19 0.77 -0.51 4.01 4.41 1nvlA16 THR 64 H -0.03 0.16 0.12 -0.55 8.28 7.98 1nvlA16 THR 64 HA -0.02 0.09 0.75 -0.75 4.39 4.46 1nvlA16 THR 64 HB -0.04 0.03 -0.00 -0.04 4.32 4.27 1nvlA16 THR 64 HG23 -0.02 -0.00 0.05 -0.04 1.22 1.21 1nvlA16 SER 65 H -0.02 0.08 0.18 -0.55 8.46 8.15 1nvlA16 SER 65 HA -0.04 0.22 0.82 -0.75 4.49 4.74 1nvlA16 SER 65 HB2 -0.03 0.10 0.08 -0.04 3.95 4.07 1nvlA16 SER 65 HB3 -0.03 -0.13 0.07 -0.04 3.93 3.79 1nvlA16 LYS 66 H -0.07 0.18 0.17 -0.55 8.42 8.14 1nvlA16 LYS 66 HA -0.16 0.36 0.54 -0.75 4.32 4.30 1nvlA16 LYS 66 HB2 -0.11 -0.15 0.20 -0.04 1.87 1.76 1nvlA16 LYS 66 HB3 -0.22 0.15 0.10 -0.04 1.79 1.78 1nvlA16 LYS 66 HG2 -0.18 0.19 -0.18 -0.04 1.46 1.25 1nvlA16 LYS 66 HG3 -0.14 0.11 -0.16 -0.04 1.46 1.23 1nvlA16 LYS 66 HD2 -0.07 0.07 -0.04 -0.04 1.69 1.61 1nvlA16 LYS 66 HD3 -0.07 -0.18 0.12 -0.04 1.68 1.51 1nvlA16 LYS 66 HE2 -0.09 -0.06 0.05 -0.04 2.99 2.85 1nvlA16 LYS 66 HE3 -0.10 0.12 -0.00 -0.04 2.99 2.97 1nvlA16 GLU 67 H -0.08 0.11 -0.08 -0.55 8.60 8.01 1nvlA16 GLU 67 HA -0.06 0.04 0.38 -0.75 4.29 3.91 1nvlA16 GLU 67 HB2 -0.03 -0.05 0.08 -0.04 2.09 2.05 1nvlA16 GLU 67 HB3 -0.01 0.04 0.02 -0.04 1.99 1.99 1nvlA16 GLU 67 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 1nvlA16 GLU 67 HG3 -0.04 0.03 0.05 -0.04 2.34 2.33 1nvlA16 ASP 68 H -0.01 0.18 -0.16 -0.55 8.40 7.85 1nvlA16 ASP 68 HA 0.04 0.03 0.46 -0.75 4.63 4.41 1nvlA16 ASP 68 HB2 0.00 0.05 0.15 -0.04 2.71 2.88 1nvlA16 ASP 68 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 1nvlA16 ALA 69 H -0.00 0.41 -0.24 -0.55 8.40 8.03 1nvlA16 ALA 69 HA 0.21 -0.00 0.36 -0.75 4.34 4.16 1nvlA16 ALA 69 HB3 -0.08 0.09 -0.16 -0.04 1.41 1.22 1nvlA16 MET 70 H -0.02 0.75 -0.11 -0.55 8.47 8.54 1nvlA16 MET 70 HA 0.46 -0.02 0.40 -0.75 4.52 4.60 1nvlA16 MET 70 HB2 0.01 0.12 0.18 -0.04 2.15 2.42 1nvlA16 MET 70 HB3 0.19 -0.14 -0.02 -0.04 2.03 2.02 1nvlA16 MET 70 HG2 -1.16 -0.02 -0.01 -0.04 2.63 1.39 1nvlA16 MET 70 HG3 -0.35 0.22 -0.15 -0.04 2.56 2.24 1nvlA16 MET 70 HE3 -0.39 0.07 0.02 -0.04 2.10 1.76 1nvlA16 LYS 71 H 0.11 0.65 -0.09 -0.55 8.42 8.54 1nvlA16 LYS 71 HA 0.11 -0.04 0.34 -0.75 4.32 3.98 1nvlA16 LYS 71 HB2 0.09 0.16 0.23 -0.04 1.87 2.31 1nvlA16 LYS 71 HB3 0.07 -0.03 0.05 -0.04 1.79 1.83 1nvlA16 LYS 71 HG2 0.06 -0.08 0.05 -0.04 1.46 1.46 1nvlA16 LYS 71 HG3 0.06 0.33 0.11 -0.04 1.46 1.91 1nvlA16 LYS 71 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.60 1nvlA16 LYS 71 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1nvlA16 LYS 71 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 1nvlA16 LYS 71 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1nvlA16 ALA 72 H 0.16 0.62 -0.03 -0.55 8.40 8.60 1nvlA16 ALA 72 HA 0.13 -0.04 0.36 -0.75 4.34 4.04 1nvlA16 ALA 72 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 1nvlA16 TYR 73 H 0.40 0.89 -0.16 -0.55 8.29 8.87 1nvlA16 TYR 73 HA 0.35 -0.03 0.37 -0.75 4.56 4.50 1nvlA16 TYR 73 HB2 0.42 0.02 -0.15 -0.04 3.06 3.31 1nvlA16 TYR 73 HB3 0.41 0.08 0.20 -0.04 2.98 3.63 1nvlA16 TYR 73 HD2 0.03 -0.03 0.03 -0.04 7.15 7.14 1nvlA16 TYR 73 HE2 -0.17 0.01 0.01 -0.04 6.85 6.65 1nvlA16 ILE 74 H 0.28 0.82 -0.01 -0.55 8.25 8.78 1nvlA16 ILE 74 HA -0.20 -0.03 0.43 -0.75 4.18 3.61 1nvlA16 ILE 74 HB 0.10 0.16 0.14 -0.04 1.89 2.26 1nvlA16 ILE 74 HG12 0.18 -0.04 -0.00 -0.04 1.49 1.58 1nvlA16 ILE 74 HG13 0.47 0.11 0.11 -0.04 1.21 1.86 1nvlA16 ILE 74 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.80 1nvlA16 ILE 74 HD13 0.25 -0.06 -0.24 -0.04 0.88 0.80 1nvlA16 ASP 75 H 0.00 0.75 -0.08 -0.55 8.40 8.53 1nvlA16 ASP 75 HA -0.07 -0.02 0.43 -0.75 4.63 4.21 1nvlA16 ASP 75 HB2 0.01 0.15 0.16 -0.04 2.71 2.98 1nvlA16 ASP 75 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.59 1nvlA16 LYS 76 H -0.25 0.50 -0.49 -0.55 8.42 7.63 1nvlA16 LYS 76 HA -0.46 0.02 0.67 -0.75 4.32 3.79 1nvlA16 LYS 76 HB2 -1.36 0.12 0.09 -0.04 1.87 0.68 1nvlA16 LYS 76 HB3 -0.45 0.12 0.15 -0.04 1.79 1.57 1nvlA16 LYS 76 HG2 -0.79 -0.03 0.00 -0.04 1.46 0.60 1nvlA16 LYS 76 HG3 -0.41 -0.06 -0.03 -0.04 1.46 0.91 1nvlA16 LYS 76 HD2 -0.57 -0.03 0.07 -0.04 1.69 1.11 1nvlA16 LYS 76 HD3 -1.85 0.04 -0.01 -0.04 1.68 -0.19 1nvlA16 LYS 76 HE2 -0.25 0.03 -0.02 -0.04 2.99 2.71 1nvlA16 LYS 76 HE3 -0.22 -0.07 -0.02 -0.04 2.99 2.64 1nvlA16 VAL 77 H -0.42 0.73 0.16 -0.55 8.24 8.16 1nvlA16 VAL 77 HA -0.21 -0.02 0.38 -0.75 4.13 3.53 1nvlA16 VAL 77 HB -0.26 0.14 0.23 -0.04 2.12 2.18 1nvlA16 VAL 77 HG13 -0.12 -0.03 -0.04 -0.04 0.97 0.75 1nvlA16 VAL 77 HG23 -0.74 0.05 -0.04 -0.04 0.95 0.17 1nvlA16 GLU 78 H -0.16 0.64 -0.35 -0.55 8.60 8.19 1nvlA16 GLU 78 HA -0.07 -0.02 0.45 -0.75 4.29 3.89 1nvlA16 GLU 78 HB2 -0.10 0.05 0.17 -0.04 2.09 2.18 1nvlA16 GLU 78 HB3 -0.07 -0.01 0.03 -0.04 1.99 1.90 1nvlA16 GLU 78 HG2 -0.06 0.04 -0.00 -0.04 2.34 2.27 1nvlA16 GLU 78 HG3 -0.04 -0.04 -0.01 -0.04 2.34 2.20 1nvlA16 GLU 79 H -0.15 0.64 0.04 -0.55 8.60 8.58 1nvlA16 GLU 79 HA -0.09 -0.05 0.38 -0.75 4.29 3.77 1nvlA16 GLU 79 HB2 -0.21 0.07 0.23 -0.04 2.09 2.14 1nvlA16 GLU 79 HB3 -0.13 -0.09 0.03 -0.04 1.99 1.77 1nvlA16 GLU 79 HG2 -0.11 -0.06 0.09 -0.04 2.34 2.22 1nvlA16 GLU 79 HG3 -0.16 0.25 0.18 -0.04 2.34 2.57 1nvlA16 LEU 80 H -0.11 0.70 -0.47 -0.55 8.37 7.95 1nvlA16 LEU 80 HA 0.06 -0.08 0.47 -0.75 4.35 4.04 1nvlA16 LEU 80 HB2 -0.04 0.25 0.20 -0.04 1.64 2.01 1nvlA16 LEU 80 HB3 0.12 -0.05 0.00 -0.04 1.64 1.67 1nvlA16 LEU 80 HG -0.08 0.07 -0.05 -0.04 1.64 1.54 1nvlA16 LEU 80 HD13 -0.08 -0.02 -0.11 -0.04 0.93 0.68 1nvlA16 LEU 80 HD23 0.17 -0.04 -0.01 -0.04 0.89 0.98 1nvlA16 LYS 81 H -0.03 0.75 0.17 -0.55 8.42 8.76 1nvlA16 LYS 81 HA 0.03 -0.11 0.46 -0.75 4.32 3.95 1nvlA16 LYS 81 HB2 -0.02 0.00 0.16 -0.04 1.87 1.97 1nvlA16 LYS 81 HB3 -0.04 0.15 0.23 -0.04 1.79 2.09 1nvlA16 LYS 81 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.29 1nvlA16 LYS 81 HG3 -0.01 0.06 -0.03 -0.04 1.46 1.44 1nvlA16 LYS 81 HD2 -0.01 0.10 -0.01 -0.04 1.69 1.72 1nvlA16 LYS 81 HD3 -0.01 -0.11 0.02 -0.04 1.68 1.55 1nvlA16 LYS 81 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1nvlA16 LYS 81 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1nvlA16 LYS 82 H -0.05 0.39 -0.32 -0.55 8.42 7.88 1nvlA16 LYS 82 HA -0.05 0.02 0.40 -0.75 4.32 3.93 1nvlA16 LYS 82 HB2 -0.08 0.19 0.10 -0.04 1.87 2.04 1nvlA16 LYS 82 HB3 -0.07 -0.05 0.02 -0.04 1.79 1.65 1nvlA16 LYS 82 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.35 1nvlA16 LYS 82 HG3 -0.05 0.04 0.01 -0.04 1.46 1.42 1nvlA16 LYS 82 HD2 -0.06 0.04 -0.02 -0.04 1.69 1.60 1nvlA16 LYS 82 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 1nvlA16 LYS 82 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1nvlA16 LYS 82 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.83 1nvlA16 LYS 83 H -0.15 0.34 -0.13 -0.55 8.42 7.93 1nvlA16 LYS 83 HA -0.29 0.01 0.54 -0.75 4.32 3.82 1nvlA16 LYS 83 HB2 -0.52 0.09 0.25 -0.04 1.87 1.64 1nvlA16 LYS 83 HB3 -0.94 -0.10 0.02 -0.04 1.79 0.73 1nvlA16 LYS 83 HG2 -0.21 -0.08 0.04 -0.04 1.46 1.17 1nvlA16 LYS 83 HG3 -0.17 0.09 0.10 -0.04 1.46 1.43 1nvlA16 LYS 83 HD2 -0.08 0.08 -0.25 -0.04 1.69 1.40 1nvlA16 LYS 83 HD3 -0.07 -0.14 -0.02 -0.04 1.68 1.41 1nvlA16 LYS 83 HE2 -0.09 0.05 -0.01 -0.04 2.99 2.90 1nvlA16 LYS 83 HE3 -0.07 -0.08 -0.10 -0.04 2.99 2.69 1nvlA16 TYR 84 H -0.18 0.61 0.06 -0.55 8.29 8.22 1nvlA16 TYR 84 HA -0.02 0.12 0.74 -0.75 4.56 4.65 1nvlA16 TYR 84 HB2 -0.03 0.02 -0.00 -0.04 3.06 3.01 1nvlA16 TYR 84 HB3 -0.02 -0.07 0.01 -0.04 2.98 2.86 1nvlA16 TYR 84 HD2 -0.03 0.04 -0.04 -0.04 7.15 7.08 1nvlA16 TYR 84 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.68 1nvlA16 GLY 85 H 0.00 0.64 0.05 -0.55 8.43 8.58 1nvlA16 GLY 85 HA2 -0.00 0.03 0.29 -0.51 4.01 3.81 1nvlA16 GLY 85 HA3 0.02 0.10 0.70 -0.51 4.01 4.32 1nvlA16 ILE 86 H 0.02 0.16 0.08 -0.55 8.25 7.96 1nvlA16 ILE 86 HA 0.01 0.24 0.67 -0.75 4.18 4.35 1nvlA16 ILE 86 HB 0.03 0.03 -0.09 -0.04 1.89 1.83 1nvlA16 ILE 86 HG12 0.01 -0.07 0.02 -0.04 1.49 1.41 1nvlA16 ILE 86 HG13 0.00 -0.00 0.04 -0.04 1.21 1.21 1nvlA16 ILE 86 HG23 0.03 0.00 0.04 -0.04 0.93 0.96 1nvlA16 ILE 86 HD13 0.04 0.04 -0.09 -0.04 0.88 0.83