============================================================================= 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 9.144 1.675 -6.879 -99.200 -91.000 HIS 14 0.900 17.893 6.033 3.941 -99.200 -91.000 PHE 26 1.000 14.736 -8.061 -8.477 -99.200 -91.000 TYR 28 0.840 19.549 0.835 -13.783 -99.200 -91.000 HIS 30 0.900 12.275 -6.311 -10.553 -99.200 -91.000 TYR 31 0.840 13.883 3.840 -8.750 -99.200 -91.000 PHE 49 1.000 31.304 -0.286 -13.522 -99.200 -91.000 TRP 55 1.040 20.260 1.512 -21.640 -99.200 -91.000 TRP6 55 1.020 19.754 0.330 -23.598 -99.200 -91.000 TRP 58 1.040 14.523 0.092 -17.784 -99.200 -91.000 TRP6 58 1.020 15.108 2.339 -18.020 -99.200 -91.000 TYR 73 0.840 12.848 -0.763 -5.869 -99.200 -91.000 TYR 84 0.840 24.124 -6.266 0.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvlA1 SER 1 HA -0.11 -0.04 0.17 -0.75 4.49 3.75 1nvlA1 SER 1 HB2 -0.07 -0.07 0.04 -0.04 3.95 3.81 1nvlA1 SER 1 HB3 -0.07 0.09 0.06 -0.04 3.93 3.98 1nvlA1 GLN 2 H -0.05 0.14 -0.04 -0.55 8.47 7.98 1nvlA1 GLN 2 HA 0.02 0.24 0.81 -0.75 4.36 4.69 1nvlA1 GLN 2 HB2 0.00 0.13 -0.11 -0.04 2.15 2.14 1nvlA1 GLN 2 HB3 0.04 -0.04 0.17 -0.04 2.02 2.15 1nvlA1 GLN 2 HG2 0.06 -0.15 -0.00 -0.04 2.40 2.27 1nvlA1 GLN 2 HG3 0.03 0.10 0.06 -0.04 2.39 2.54 1nvlA1 GLN 2 HE21 0.07 0.02 0.01 -0.04 6.97 7.02 1nvlA1 GLN 2 HE22 0.04 0.05 0.03 -0.04 7.69 7.76 1nvlA1 ALA 3 H 0.05 0.33 -0.02 -0.55 8.40 8.21 1nvlA1 ALA 3 HA 0.11 0.06 0.37 -0.75 4.34 4.12 1nvlA1 ALA 3 HB3 0.05 0.06 0.06 -0.04 1.41 1.54 1nvlA1 GLU 4 H 0.09 0.15 -0.47 -0.55 8.60 7.82 1nvlA1 GLU 4 HA 0.06 0.04 0.43 -0.75 4.29 4.07 1nvlA1 GLU 4 HB2 0.10 0.06 0.06 -0.04 2.09 2.27 1nvlA1 GLU 4 HB3 0.06 0.04 0.11 -0.04 1.99 2.16 1nvlA1 GLU 4 HG2 0.05 -0.02 -0.00 -0.04 2.34 2.33 1nvlA1 GLU 4 HG3 0.04 0.06 0.03 -0.04 2.34 2.43 1nvlA1 PHE 5 H 0.25 0.70 -0.26 -0.55 8.34 8.47 1nvlA1 PHE 5 HA 0.20 0.07 0.42 -0.75 4.62 4.56 1nvlA1 PHE 5 HB2 0.07 -0.00 0.07 -0.04 3.15 3.24 1nvlA1 PHE 5 HB3 0.03 -0.04 -0.05 -0.04 3.06 2.96 1nvlA1 PHE 5 HD2 0.07 -0.05 -0.09 -0.04 7.28 7.17 1nvlA1 PHE 5 HE2 -0.52 0.04 -0.16 -0.04 7.38 6.69 1nvlA1 PHE 5 HZ -0.74 0.09 -0.07 -0.04 7.32 6.56 1nvlA1 ASP 6 H 0.20 0.22 -0.12 -0.55 8.40 8.15 1nvlA1 ASP 6 HA -0.13 0.09 0.47 -0.75 4.63 4.30 1nvlA1 ASP 6 HB2 0.09 0.09 0.22 -0.04 2.71 3.07 1nvlA1 ASP 6 HB3 0.06 0.03 0.03 -0.04 2.70 2.77 1nvlA1 LYS 7 H 0.04 0.60 -0.11 -0.55 8.42 8.40 1nvlA1 LYS 7 HA 0.01 0.04 0.40 -0.75 4.32 4.00 1nvlA1 LYS 7 HB2 0.03 -0.03 0.05 -0.04 1.87 1.87 1nvlA1 LYS 7 HB3 0.03 0.16 0.16 -0.04 1.79 2.09 1nvlA1 LYS 7 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1nvlA1 LYS 7 HG3 -0.01 0.00 -0.11 -0.04 1.46 1.29 1nvlA1 LYS 7 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1nvlA1 LYS 7 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 1nvlA1 LYS 7 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 1nvlA1 LYS 7 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 1nvlA1 ALA 8 H 0.01 0.50 -0.31 -0.55 8.40 8.06 1nvlA1 ALA 8 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 1nvlA1 ALA 8 HB3 0.01 0.06 0.17 -0.04 1.41 1.61 1nvlA1 ALA 9 H -0.07 0.56 -0.17 -0.55 8.40 8.18 1nvlA1 ALA 9 HA 0.01 -0.05 0.34 -0.75 4.34 3.89 1nvlA1 ALA 9 HB3 -0.13 0.03 0.13 -0.04 1.41 1.40 1nvlA1 GLU 10 H -0.01 0.61 -0.21 -0.55 8.60 8.45 1nvlA1 GLU 10 HA 0.07 -0.02 0.44 -0.75 4.29 4.02 1nvlA1 GLU 10 HB2 0.02 0.11 0.22 -0.04 2.09 2.40 1nvlA1 GLU 10 HB3 0.13 -0.04 -0.02 -0.04 1.99 2.02 1nvlA1 GLU 10 HG2 0.05 -0.04 0.01 -0.04 2.34 2.32 1nvlA1 GLU 10 HG3 0.02 0.09 0.02 -0.04 2.34 2.43 1nvlA1 GLU 11 H 0.01 0.62 0.05 -0.55 8.60 8.73 1nvlA1 GLU 11 HA -0.04 -0.05 0.28 -0.75 4.29 3.72 1nvlA1 GLU 11 HB2 -0.04 0.04 0.23 -0.04 2.09 2.28 1nvlA1 GLU 11 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.91 1nvlA1 GLU 11 HG2 -0.07 -0.08 0.08 -0.04 2.34 2.23 1nvlA1 GLU 11 HG3 -0.03 0.07 -0.17 -0.04 2.34 2.17 1nvlA1 VAL 12 H -0.04 0.80 -0.04 -0.55 8.24 8.41 1nvlA1 VAL 12 HA -0.06 0.07 0.45 -0.75 4.13 3.84 1nvlA1 VAL 12 HB -0.14 0.07 0.09 -0.04 2.12 2.09 1nvlA1 VAL 12 HG13 -0.08 0.04 -0.01 -0.04 0.97 0.87 1nvlA1 VAL 12 HG23 -0.15 -0.04 0.03 -0.04 0.95 0.75 1nvlA1 LYS 13 H -0.03 0.59 -0.08 -0.55 8.42 8.34 1nvlA1 LYS 13 HA -0.09 -0.06 0.37 -0.75 4.32 3.79 1nvlA1 LYS 13 HB2 -0.07 0.26 0.21 -0.04 1.87 2.23 1nvlA1 LYS 13 HB3 -0.15 -0.11 0.10 -0.04 1.79 1.60 1nvlA1 LYS 13 HG2 -0.12 -0.11 0.05 -0.04 1.46 1.25 1nvlA1 LYS 13 HG3 -0.11 0.23 0.10 -0.04 1.46 1.64 1nvlA1 LYS 13 HD2 -0.10 -0.03 0.03 -0.04 1.69 1.54 1nvlA1 LYS 13 HD3 -0.14 -0.07 -0.01 -0.04 1.68 1.43 1nvlA1 LYS 13 HE2 -0.07 -0.04 -0.05 -0.04 2.99 2.79 1nvlA1 LYS 13 HE3 -0.10 0.06 -0.00 -0.04 2.99 2.91 1nvlA1 HIS 14 H 0.10 0.37 -0.91 -0.55 8.41 7.42 1nvlA1 HIS 14 HA -0.03 0.03 0.58 -0.75 4.63 4.46 1nvlA1 HIS 14 HB2 -0.03 0.23 0.11 -0.04 3.26 3.53 1nvlA1 HIS 14 HB3 -0.02 -0.13 0.05 -0.04 3.20 3.05 1nvlA1 HIS 14 HD2 -0.01 -0.04 -0.02 -0.04 6.97 6.85 1nvlA1 HIS 14 HE1 -0.02 -0.09 -0.12 -0.04 7.75 7.47 1nvlA1 LEU 15 H 0.00 0.64 -0.08 -0.55 8.37 8.38 1nvlA1 LEU 15 HA 0.03 -0.18 0.36 -0.75 4.35 3.80 1nvlA1 LEU 15 HB2 -0.07 0.12 0.24 -0.04 1.64 1.89 1nvlA1 LEU 15 HB3 -0.08 0.03 0.15 -0.04 1.64 1.70 1nvlA1 LEU 15 HG -0.03 0.17 0.21 -0.04 1.64 1.95 1nvlA1 LEU 15 HD13 -0.15 -0.01 0.10 -0.04 0.93 0.82 1nvlA1 LEU 15 HD23 0.02 -0.10 -0.07 -0.04 0.89 0.70 1nvlA1 LYS 16 H 0.04 0.10 0.23 -0.55 8.42 8.23 1nvlA1 LYS 16 HA 0.02 0.05 0.36 -0.75 4.32 3.99 1nvlA1 LYS 16 HB2 0.03 -0.07 0.19 -0.04 1.87 1.98 1nvlA1 LYS 16 HB3 0.03 -0.00 0.21 -0.04 1.79 1.99 1nvlA1 LYS 16 HG2 0.07 0.11 0.17 -0.04 1.46 1.77 1nvlA1 LYS 16 HG3 0.06 -0.07 -0.15 -0.04 1.46 1.27 1nvlA1 LYS 16 HD2 0.03 -0.04 0.12 -0.04 1.69 1.76 1nvlA1 LYS 16 HD3 0.04 0.05 0.05 -0.04 1.68 1.77 1nvlA1 LYS 16 HE2 0.02 -0.02 0.06 -0.04 2.99 3.01 1nvlA1 LYS 16 HE3 0.02 -0.04 0.03 -0.04 2.99 2.95 1nvlA1 THR 17 H 0.01 0.16 -1.19 -0.55 8.28 6.71 1nvlA1 THR 17 HA 0.01 0.05 0.56 -0.75 4.39 4.25 1nvlA1 THR 17 HB 0.18 -0.05 -0.17 -0.04 4.32 4.24 1nvlA1 THR 17 HG23 0.09 -0.00 -0.19 -0.04 1.22 1.08 1nvlA1 LYS 18 H -0.03 0.13 0.07 -0.55 8.42 8.03 1nvlA1 LYS 18 HA -0.12 0.19 0.69 -0.75 4.32 4.33 1nvlA1 LYS 18 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 1nvlA1 LYS 18 HB3 -0.03 0.01 0.07 -0.04 1.79 1.80 1nvlA1 LYS 18 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.43 1nvlA1 LYS 18 HG3 -0.02 0.06 -0.03 -0.04 1.46 1.42 1nvlA1 LYS 18 HD2 0.00 -0.04 0.16 -0.04 1.69 1.77 1nvlA1 LYS 18 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1nvlA1 LYS 18 HE2 0.01 0.00 0.03 -0.04 2.99 2.98 1nvlA1 LYS 18 HE3 0.00 0.08 0.06 -0.04 2.99 3.10 1nvlA1 PRO 19 HA -0.72 0.03 0.22 -0.51 4.44 3.46 1nvlA1 PRO 19 HB2 -0.26 0.00 -0.05 -0.04 2.28 1.93 1nvlA1 PRO 19 HB3 -0.66 -0.08 0.09 -0.04 2.02 1.34 1nvlA1 PRO 19 HG2 -0.45 0.03 0.03 -0.04 2.03 1.60 1nvlA1 PRO 19 HG3 -1.52 0.04 0.00 -0.04 2.03 0.51 1nvlA1 PRO 19 HD2 -0.22 0.05 0.15 -0.04 3.68 3.61 1nvlA1 PRO 19 HD3 -0.31 0.56 0.31 -0.04 3.65 4.17 1nvlA1 ALA 20 H 0.16 0.08 0.11 -0.55 8.40 8.20 1nvlA1 ALA 20 HA 0.07 0.17 0.51 -0.75 4.34 4.33 1nvlA1 ALA 20 HB3 0.11 0.00 0.10 -0.04 1.41 1.58 1nvlA1 ASP 21 H 0.07 0.16 0.15 -0.55 8.40 8.23 1nvlA1 ASP 21 HA 0.06 0.13 0.35 -0.75 4.63 4.42 1nvlA1 ASP 21 HB2 0.07 -0.02 0.11 -0.04 2.71 2.83 1nvlA1 ASP 21 HB3 0.09 0.07 0.08 -0.04 2.70 2.90 1nvlA1 GLU 22 H 0.07 0.12 -0.05 -0.55 8.60 8.19 1nvlA1 GLU 22 HA 0.09 0.05 0.29 -0.75 4.29 3.96 1nvlA1 GLU 22 HB2 0.07 -0.05 0.04 -0.04 2.09 2.11 1nvlA1 GLU 22 HB3 0.08 0.09 -0.04 -0.04 1.99 2.08 1nvlA1 GLU 22 HG2 0.07 0.04 0.04 -0.04 2.34 2.44 1nvlA1 GLU 22 HG3 0.06 -0.06 0.07 -0.04 2.34 2.37 1nvlA1 GLU 23 H 0.08 0.02 -0.43 -0.55 8.60 7.73 1nvlA1 GLU 23 HA 0.08 0.05 0.41 -0.75 4.29 4.08 1nvlA1 GLU 23 HB2 0.07 -0.00 0.06 -0.04 2.09 2.17 1nvlA1 GLU 23 HB3 0.04 0.05 -0.00 -0.04 1.99 2.03 1nvlA1 GLU 23 HG2 0.08 -0.11 -0.02 -0.04 2.34 2.24 1nvlA1 GLU 23 HG3 0.15 0.03 0.00 -0.04 2.34 2.48 1nvlA1 MET 24 H 0.04 0.68 -0.12 -0.55 8.47 8.52 1nvlA1 MET 24 HA 0.04 0.01 0.37 -0.75 4.52 4.19 1nvlA1 MET 24 HB2 0.05 0.06 0.17 -0.04 2.15 2.38 1nvlA1 MET 24 HB3 0.05 -0.06 -0.04 -0.04 2.03 1.93 1nvlA1 MET 24 HG2 -0.04 -0.04 -0.08 -0.04 2.63 2.42 1nvlA1 MET 24 HG3 -0.03 0.09 -0.39 -0.04 2.56 2.19 1nvlA1 MET 24 HE3 0.00 -0.02 -0.06 -0.04 2.10 1.99 1nvlA1 LEU 25 H 0.09 0.74 -0.04 -0.55 8.37 8.62 1nvlA1 LEU 25 HA 0.08 -0.06 0.26 -0.75 4.35 3.88 1nvlA1 LEU 25 HB2 0.11 0.15 0.05 -0.04 1.64 1.90 1nvlA1 LEU 25 HB3 0.09 -0.02 -0.05 -0.04 1.64 1.61 1nvlA1 LEU 25 HG 0.05 0.07 -0.16 -0.04 1.64 1.56 1nvlA1 LEU 25 HD13 0.06 -0.04 -0.18 -0.04 0.93 0.73 1nvlA1 LEU 25 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.64 1nvlA1 PHE 26 H 0.25 0.60 -0.34 -0.55 8.34 8.29 1nvlA1 PHE 26 HA 0.20 -0.03 0.40 -0.75 4.62 4.44 1nvlA1 PHE 26 HB2 0.05 -0.01 0.11 -0.04 3.15 3.26 1nvlA1 PHE 26 HB3 0.02 0.12 0.20 -0.04 3.06 3.36 1nvlA1 PHE 26 HD2 -0.02 0.02 -0.29 -0.04 7.28 6.96 1nvlA1 PHE 26 HE2 -0.29 -0.01 -0.26 -0.04 7.38 6.78 1nvlA1 PHE 26 HZ -0.51 -0.07 -0.10 -0.04 7.32 6.61 1nvlA1 ILE 27 H 0.33 0.58 0.06 -0.55 8.25 8.67 1nvlA1 ILE 27 HA 0.46 -0.05 0.39 -0.75 4.18 4.22 1nvlA1 ILE 27 HB 0.12 0.17 0.25 -0.04 1.89 2.39 1nvlA1 ILE 27 HG12 0.02 -0.01 0.06 -0.04 1.49 1.52 1nvlA1 ILE 27 HG13 -0.08 -0.01 -0.01 -0.04 1.21 1.07 1nvlA1 ILE 27 HG23 0.11 -0.02 -0.11 -0.04 0.93 0.88 1nvlA1 ILE 27 HD13 -0.43 -0.03 0.04 -0.04 0.88 0.42 1nvlA1 TYR 28 H 0.28 0.80 -0.15 -0.55 8.29 8.67 1nvlA1 TYR 28 HA 0.07 -0.02 0.36 -0.75 4.56 4.22 1nvlA1 TYR 28 HB2 0.04 -0.02 -0.04 -0.04 3.06 3.00 1nvlA1 TYR 28 HB3 0.07 0.02 0.08 -0.04 2.98 3.11 1nvlA1 TYR 28 HD2 0.01 0.00 -0.23 -0.04 7.15 6.89 1nvlA1 TYR 28 HE2 0.15 -0.02 0.00 -0.04 6.85 6.94 1nvlA1 SER 29 H 0.32 0.64 0.00 -0.55 8.46 8.88 1nvlA1 SER 29 HA 0.08 -0.04 0.28 -0.75 4.49 4.06 1nvlA1 SER 29 HB2 0.02 0.06 -0.05 -0.04 3.95 3.94 1nvlA1 SER 29 HB3 0.14 -0.12 -0.20 -0.04 3.93 3.71 1nvlA1 HIS 30 H 0.16 0.73 -0.10 -0.55 8.41 8.65 1nvlA1 HIS 30 HA -0.07 -0.08 0.42 -0.75 4.63 4.15 1nvlA1 HIS 30 HB2 0.24 0.22 0.10 -0.04 3.26 3.78 1nvlA1 HIS 30 HB3 0.37 -0.03 0.04 -0.04 3.20 3.54 1nvlA1 HIS 30 HD2 -0.99 0.11 0.06 -0.04 6.97 6.11 1nvlA1 HIS 30 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.63 1nvlA1 TYR 31 H 0.29 0.90 0.00 -0.55 8.29 8.93 1nvlA1 TYR 31 HA -0.22 -0.07 0.35 -0.75 4.56 3.86 1nvlA1 TYR 31 HB2 -0.17 -0.00 0.12 -0.04 3.06 2.96 1nvlA1 TYR 31 HB3 -0.20 0.12 0.20 -0.04 2.98 3.07 1nvlA1 TYR 31 HD2 -0.69 0.01 -0.09 -0.04 7.15 6.34 1nvlA1 TYR 31 HE2 -0.23 -0.03 -0.06 -0.04 6.85 6.48 1nvlA1 LYS 32 H -0.35 0.87 -0.05 -0.55 8.42 8.34 1nvlA1 LYS 32 HA -0.87 -0.05 0.43 -0.75 4.32 3.07 1nvlA1 LYS 32 HB2 -1.04 0.15 0.15 -0.04 1.87 1.10 1nvlA1 LYS 32 HB3 -3.39 -0.05 0.03 -0.04 1.79 -1.66 1nvlA1 LYS 32 HG2 -0.83 -0.02 0.04 -0.04 1.46 0.61 1nvlA1 LYS 32 HG3 -1.73 -0.03 -0.06 -0.04 1.46 -0.40 1nvlA1 LYS 32 HD2 -1.42 -0.01 0.02 -0.04 1.69 0.23 1nvlA1 LYS 32 HD3 -1.07 -0.04 0.06 -0.04 1.68 0.59 1nvlA1 LYS 32 HE2 -0.26 -0.02 -0.02 -0.04 2.99 2.65 1nvlA1 LYS 32 HE3 -0.41 0.00 -0.04 -0.04 2.99 2.51 1nvlA1 GLN 33 H -0.44 0.78 -0.11 -0.55 8.47 8.15 1nvlA1 GLN 33 HA 0.01 0.03 0.61 -0.75 4.36 4.26 1nvlA1 GLN 33 HB2 -0.21 0.10 0.18 -0.04 2.15 2.18 1nvlA1 GLN 33 HB3 -0.11 -0.12 -0.08 -0.04 2.02 1.67 1nvlA1 GLN 33 HG2 0.14 0.04 0.00 -0.04 2.40 2.55 1nvlA1 GLN 33 HG3 -0.02 -0.06 -0.04 -0.04 2.39 2.22 1nvlA1 GLN 33 HE21 0.10 0.01 -0.26 -0.04 6.97 6.78 1nvlA1 GLN 33 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.58 1nvlA1 ALA 34 H -0.25 0.69 0.05 -0.55 8.40 8.35 1nvlA1 ALA 34 HA -0.34 -0.13 0.34 -0.75 4.34 3.46 1nvlA1 ALA 34 HB3 -0.60 -0.04 -0.03 -0.04 1.41 0.69 1nvlA1 THR 35 H -0.43 0.24 -0.84 -0.55 8.28 6.70 1nvlA1 THR 35 HA -0.29 0.05 0.86 -0.75 4.39 4.25 1nvlA1 THR 35 HB -0.28 -0.08 -0.02 -0.04 4.32 3.90 1nvlA1 THR 35 HG23 -0.52 0.00 -0.12 -0.04 1.22 0.54 1nvlA1 VAL 36 H -0.33 0.32 0.16 -0.55 8.24 7.84 1nvlA1 VAL 36 HA -0.03 0.02 0.61 -0.75 4.13 3.97 1nvlA1 VAL 36 HB 0.03 0.12 0.22 -0.04 2.12 2.45 1nvlA1 VAL 36 HG13 0.31 -0.03 -0.11 -0.04 0.97 1.10 1nvlA1 VAL 36 HG23 -0.20 -0.04 0.04 -0.04 0.95 0.71 1nvlA1 GLY 37 H 0.09 0.47 0.33 -0.55 8.43 8.78 1nvlA1 GLY 37 HA2 0.07 -0.03 0.34 -0.51 4.01 3.88 1nvlA1 GLY 37 HA3 0.03 0.06 0.79 -0.51 4.01 4.38 1nvlA1 ASP 38 H 0.01 0.07 0.19 -0.55 8.40 8.11 1nvlA1 ASP 38 HA -0.12 0.23 0.56 -0.75 4.63 4.55 1nvlA1 ASP 38 HB2 -0.04 -0.04 0.17 -0.04 2.71 2.76 1nvlA1 ASP 38 HB3 -0.08 0.01 0.05 -0.04 2.70 2.64 1nvlA1 ILE 39 H -0.49 0.10 0.32 -0.55 8.25 7.63 1nvlA1 ILE 39 HA -1.18 -0.02 0.39 -0.75 4.18 2.62 1nvlA1 ILE 39 HB -2.09 0.07 0.04 -0.04 1.89 -0.13 1nvlA1 ILE 39 HG12 -1.00 -0.03 -0.08 -0.04 1.49 0.34 1nvlA1 ILE 39 HG13 -2.33 -0.03 0.08 -0.04 1.21 -1.11 1nvlA1 ILE 39 HG23 -0.75 -0.02 0.04 -0.04 0.93 0.15 1nvlA1 ILE 39 HD13 -2.18 -0.03 0.02 -0.04 0.88 -1.35 1nvlA1 ASN 40 H -0.24 -0.01 0.21 -0.55 8.53 7.95 1nvlA1 ASN 40 HA -0.07 0.16 0.72 -0.75 4.76 4.82 1nvlA1 ASN 40 HB2 -0.01 -0.08 0.16 -0.04 2.88 2.91 1nvlA1 ASN 40 HB3 -0.06 0.12 -0.08 -0.04 2.79 2.73 1nvlA1 ASN 40 HD21 -0.05 0.67 -0.03 -0.04 7.03 7.59 1nvlA1 ASN 40 HD22 0.06 -0.07 -0.06 -0.04 7.74 7.62 1nvlA1 THR 41 H -0.06 -0.02 0.10 -0.55 8.28 7.75 1nvlA1 THR 41 HA 0.12 0.15 0.67 -0.75 4.39 4.56 1nvlA1 THR 41 HB 0.25 -0.08 0.16 -0.04 4.32 4.61 1nvlA1 THR 41 HG23 0.20 -0.01 0.04 -0.04 1.22 1.40 1nvlA1 GLU 42 H 0.11 0.06 0.10 -0.55 8.60 8.33 1nvlA1 GLU 42 HA -0.09 0.20 0.59 -0.75 4.29 4.24 1nvlA1 GLU 42 HB2 -0.14 -0.01 0.05 -0.04 2.09 1.95 1nvlA1 GLU 42 HB3 -0.04 0.04 0.03 -0.04 1.99 1.99 1nvlA1 GLU 42 HG2 0.00 -0.04 -0.00 -0.04 2.34 2.26 1nvlA1 GLU 42 HG3 -0.15 -0.02 -0.52 -0.04 2.34 1.61 1nvlA1 ARG 43 H -0.42 0.16 0.06 -0.55 8.46 7.70 1nvlA1 ARG 43 HA -1.72 0.21 0.66 -0.75 4.34 2.73 1nvlA1 ARG 43 HB2 -0.90 0.06 0.02 -0.04 1.90 1.04 1nvlA1 ARG 43 HB3 -0.43 0.00 0.14 -0.04 1.80 1.47 1nvlA1 ARG 43 HG2 -0.34 -0.11 -0.11 -0.04 1.67 1.07 1nvlA1 ARG 43 HG3 -0.69 0.03 0.01 -0.04 1.67 0.98 1nvlA1 ARG 43 HD2 -0.32 0.05 -0.02 -0.04 3.22 2.88 1nvlA1 ARG 43 HD3 -0.22 0.02 -0.01 -0.04 3.22 2.96 1nvlA1 PRO 44 HA -0.13 0.09 0.28 -0.51 4.44 4.17 1nvlA1 PRO 44 HB2 -0.10 -0.07 -0.00 -0.04 2.28 2.07 1nvlA1 PRO 44 HB3 -0.06 0.02 0.05 -0.04 2.02 1.98 1nvlA1 PRO 44 HG2 0.00 0.18 0.07 -0.04 2.03 2.24 1nvlA1 PRO 44 HG3 -0.05 0.08 0.03 -0.04 2.03 2.05 1nvlA1 PRO 44 HD2 -0.33 0.04 -0.04 -0.04 3.68 3.30 1nvlA1 PRO 44 HD3 -0.76 0.42 0.22 -0.04 3.65 3.49 1nvlA1 GLY 45 H -0.17 0.06 -0.42 -0.55 8.43 7.35 1nvlA1 GLY 45 HA2 -0.09 -0.00 0.26 -0.51 4.01 3.67 1nvlA1 GLY 45 HA3 -0.09 0.16 0.41 -0.51 4.01 3.98 1nvlA1 MET 46 H -0.05 0.71 0.13 -0.55 8.47 8.72 1nvlA1 MET 46 HA -0.01 0.05 0.37 -0.75 4.52 4.17 1nvlA1 MET 46 HB2 -0.01 -0.09 0.08 -0.04 2.15 2.09 1nvlA1 MET 46 HB3 0.01 -0.00 -0.02 -0.04 2.03 1.97 1nvlA1 MET 46 HG2 -0.01 -0.01 0.08 -0.04 2.63 2.66 1nvlA1 MET 46 HG3 -0.02 0.14 0.16 -0.04 2.56 2.79 1nvlA1 MET 46 HE3 -0.01 0.02 0.04 -0.04 2.10 2.10 1nvlA1 LEU 47 H -0.01 0.09 -0.22 -0.55 8.37 7.68 1nvlA1 LEU 47 HA 0.10 0.19 0.80 -0.75 4.35 4.69 1nvlA1 LEU 47 HB2 -0.10 -0.11 -0.21 -0.04 1.64 1.18 1nvlA1 LEU 47 HB3 0.18 -0.01 0.00 -0.04 1.64 1.76 1nvlA1 LEU 47 HG -0.00 -0.00 -0.04 -0.04 1.64 1.55 1nvlA1 LEU 47 HD13 0.01 0.03 -0.11 -0.04 0.93 0.83 1nvlA1 LEU 47 HD23 0.08 0.03 -0.23 -0.04 0.89 0.72 1nvlA1 ASP 48 H 0.20 0.19 0.15 -0.55 8.40 8.39 1nvlA1 ASP 48 HA 0.03 0.10 0.81 -0.75 4.63 4.82 1nvlA1 ASP 48 HB2 0.13 0.06 0.21 -0.04 2.71 3.07 1nvlA1 ASP 48 HB3 0.10 0.07 0.08 -0.04 2.70 2.90 1nvlA1 PHE 49 H 0.41 0.19 0.17 -0.55 8.34 8.56 1nvlA1 PHE 49 HA 0.01 0.10 0.42 -0.75 4.62 4.39 1nvlA1 PHE 49 HB2 0.01 0.08 0.08 -0.04 3.15 3.28 1nvlA1 PHE 49 HB3 0.01 0.05 0.18 -0.04 3.06 3.25 1nvlA1 PHE 49 HD2 0.01 -0.05 0.02 -0.04 7.28 7.21 1nvlA1 PHE 49 HE2 0.01 0.07 -0.02 -0.04 7.38 7.40 1nvlA1 PHE 49 HZ 0.01 0.09 -0.02 -0.04 7.32 7.36 1nvlA1 LYS 50 H -1.64 -0.01 -0.27 -0.55 8.42 5.95 1nvlA1 LYS 50 HA -0.45 0.22 0.70 -0.75 4.32 4.03 1nvlA1 LYS 50 HB2 -1.66 0.00 -0.05 -0.04 1.87 0.12 1nvlA1 LYS 50 HB3 -1.18 -0.05 -0.06 -0.04 1.79 0.47 1nvlA1 LYS 50 HG2 -0.21 0.01 -0.05 -0.04 1.46 1.18 1nvlA1 LYS 50 HG3 -0.22 0.04 0.09 -0.04 1.46 1.33 1nvlA1 LYS 50 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.59 1nvlA1 LYS 50 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 1nvlA1 LYS 50 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1nvlA1 LYS 50 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1nvlA1 GLY 51 H -0.24 -0.07 -0.70 -0.55 8.43 6.88 1nvlA1 GLY 51 HA2 -0.06 0.23 0.75 -0.51 4.01 4.43 1nvlA1 GLY 51 HA3 -0.08 0.08 0.23 -0.51 4.01 3.72 1nvlA1 LYS 52 H -0.03 0.36 0.29 -0.55 8.42 8.48 1nvlA1 LYS 52 HA 0.09 0.08 0.52 -0.75 4.32 4.26 1nvlA1 LYS 52 HB2 0.03 -0.02 0.21 -0.04 1.87 2.04 1nvlA1 LYS 52 HB3 0.06 0.01 0.05 -0.04 1.79 1.87 1nvlA1 LYS 52 HG2 -0.01 0.05 0.03 -0.04 1.46 1.49 1nvlA1 LYS 52 HG3 -0.07 -0.04 0.03 -0.04 1.46 1.33 1nvlA1 LYS 52 HD2 -0.07 -0.17 0.01 -0.04 1.69 1.42 1nvlA1 LYS 52 HD3 -0.01 -0.07 0.18 -0.04 1.68 1.75 1nvlA1 LYS 52 HE2 -0.05 -0.06 0.03 -0.04 2.99 2.87 1nvlA1 LYS 52 HE3 -0.02 0.28 -0.25 -0.04 2.99 2.96 1nvlA1 ALA 53 H 0.00 0.61 -0.01 -0.55 8.40 8.45 1nvlA1 ALA 53 HA 0.04 -0.01 0.27 -0.75 4.34 3.88 1nvlA1 ALA 53 HB3 0.01 0.08 0.11 -0.04 1.41 1.56 1nvlA1 LYS 54 H -0.13 0.18 -0.42 -0.55 8.42 7.50 1nvlA1 LYS 54 HA -0.39 0.03 0.38 -0.75 4.32 3.59 1nvlA1 LYS 54 HB2 -1.81 -0.01 0.04 -0.04 1.87 0.05 1nvlA1 LYS 54 HB3 -0.41 -0.02 -0.00 -0.04 1.79 1.32 1nvlA1 LYS 54 HG2 -0.13 0.04 -0.34 -0.04 1.46 0.99 1nvlA1 LYS 54 HG3 -0.20 -0.01 -0.36 -0.04 1.46 0.84 1nvlA1 LYS 54 HD2 -0.08 -0.08 -0.03 -0.04 1.69 1.46 1nvlA1 LYS 54 HD3 -0.18 -0.02 0.01 -0.04 1.68 1.45 1nvlA1 LYS 54 HE2 0.06 -0.09 0.05 -0.04 2.99 2.98 1nvlA1 LYS 54 HE3 0.03 0.03 0.17 -0.04 2.99 3.18 1nvlA1 TRP 55 H 0.21 0.48 -0.33 -0.55 7.97 7.79 1nvlA1 TRP 55 HA 0.25 0.15 0.77 -0.75 4.62 5.04 1nvlA1 TRP 55 HB2 0.02 0.22 0.13 -0.04 3.23 3.56 1nvlA1 TRP 55 HB3 -0.01 -0.07 0.20 -0.04 3.23 3.32 1nvlA1 TRP 55 HD1 0.15 -0.05 0.03 -0.04 7.22 7.31 1nvlA1 TRP 55 HE1 -0.06 -0.17 -0.19 -0.04 10.20 9.75 1nvlA1 TRP 55 HE3 -0.03 -0.02 -0.25 -0.04 7.59 7.25 1nvlA1 TRP 55 HZ2 -0.14 0.34 -0.23 -0.04 7.44 7.37 1nvlA1 TRP 55 HZ3 -0.06 -0.03 -0.08 -0.04 7.13 6.92 1nvlA1 TRP 55 HH2 -0.10 0.02 -0.10 -0.04 7.19 6.97 1nvlA1 ASP 56 H 0.26 0.65 0.15 -0.55 8.40 8.91 1nvlA1 ASP 56 HA 0.13 0.05 0.44 -0.75 4.63 4.50 1nvlA1 ASP 56 HB2 0.13 0.23 0.18 -0.04 2.71 3.20 1nvlA1 ASP 56 HB3 0.10 -0.02 0.04 -0.04 2.70 2.78 1nvlA1 ALA 57 H 0.06 0.67 0.12 -0.55 8.40 8.70 1nvlA1 ALA 57 HA 0.05 -0.01 0.27 -0.75 4.34 3.90 1nvlA1 ALA 57 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1nvlA1 TRP 58 H 0.14 0.07 -1.22 -0.55 7.97 6.42 1nvlA1 TRP 58 HA -0.08 0.09 0.62 -0.75 4.62 4.50 1nvlA1 TRP 58 HB2 0.19 0.01 -0.02 -0.04 3.23 3.38 1nvlA1 TRP 58 HB3 -0.18 0.12 0.09 -0.04 3.23 3.23 1nvlA1 TRP 58 HD1 -0.14 -0.07 0.04 -0.04 7.22 7.01 1nvlA1 TRP 58 HE1 -0.15 0.27 -0.07 -0.04 10.20 10.21 1nvlA1 TRP 58 HE3 0.06 0.08 0.05 -0.04 7.59 7.75 1nvlA1 TRP 58 HZ2 -0.11 0.10 -0.13 -0.04 7.44 7.27 1nvlA1 TRP 58 HZ3 0.07 -0.03 0.02 -0.04 7.13 7.15 1nvlA1 TRP 58 HH2 -0.03 -0.02 0.00 -0.04 7.19 7.10 1nvlA1 ASN 59 H -0.28 0.58 0.15 -0.55 8.53 8.43 1nvlA1 ASN 59 HA -0.60 0.02 0.52 -0.75 4.76 3.94 1nvlA1 ASN 59 HB2 -1.11 0.06 0.14 -0.04 2.88 1.93 1nvlA1 ASN 59 HB3 -0.25 0.01 0.29 -0.04 2.79 2.80 1nvlA1 ASN 59 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.97 1nvlA1 ASN 59 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 1nvlA1 GLU 60 H -0.08 0.73 -0.13 -0.55 8.60 8.58 1nvlA1 GLU 60 HA -0.04 -0.00 0.29 -0.75 4.29 3.78 1nvlA1 GLU 60 HB2 0.00 0.15 -0.10 -0.04 2.09 2.11 1nvlA1 GLU 60 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.89 1nvlA1 GLU 60 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 1nvlA1 GLU 60 HG3 0.00 0.10 -0.16 -0.04 2.34 2.24 1nvlA1 LEU 61 H -0.03 0.34 -0.98 -0.55 8.37 7.16 1nvlA1 LEU 61 HA -0.04 0.09 0.71 -0.75 4.35 4.36 1nvlA1 LEU 61 HB2 0.06 0.12 -0.00 -0.04 1.64 1.78 1nvlA1 LEU 61 HB3 -0.08 -0.12 0.09 -0.04 1.64 1.49 1nvlA1 LEU 61 HG -0.01 0.24 -0.10 -0.04 1.64 1.73 1nvlA1 LEU 61 HD13 -0.24 -0.03 -0.10 -0.04 0.93 0.52 1nvlA1 LEU 61 HD23 -0.05 0.03 -0.25 -0.04 0.89 0.58 1nvlA1 LYS 62 H -0.12 0.59 -0.11 -0.55 8.42 8.23 1nvlA1 LYS 62 HA -0.19 -0.04 0.40 -0.75 4.32 3.75 1nvlA1 LYS 62 HB2 -0.27 0.08 0.33 -0.04 1.87 1.97 1nvlA1 LYS 62 HB3 -0.13 -0.03 0.12 -0.04 1.79 1.70 1nvlA1 LYS 62 HG2 -0.13 -0.03 -0.15 -0.04 1.46 1.11 1nvlA1 LYS 62 HG3 -0.27 -0.04 0.15 -0.04 1.46 1.27 1nvlA1 LYS 62 HD2 -0.16 0.01 0.04 -0.04 1.69 1.53 1nvlA1 LYS 62 HD3 -0.10 -0.03 -0.02 -0.04 1.68 1.49 1nvlA1 LYS 62 HE2 -0.12 0.14 -0.01 -0.04 2.99 2.96 1nvlA1 LYS 62 HE3 -0.08 -0.04 -0.01 -0.04 2.99 2.83 1nvlA1 GLY 63 H -0.05 0.07 -0.50 -0.55 8.43 7.40 1nvlA1 GLY 63 HA2 -0.04 0.16 0.83 -0.51 4.01 4.45 1nvlA1 GLY 63 HA3 -0.04 -0.05 0.34 -0.51 4.01 3.75 1nvlA1 THR 64 H -0.02 0.35 -0.14 -0.55 8.28 7.91 1nvlA1 THR 64 HA -0.04 0.12 0.80 -0.75 4.39 4.51 1nvlA1 THR 64 HB -0.07 0.09 0.01 -0.04 4.32 4.32 1nvlA1 THR 64 HG23 -0.08 0.00 -0.03 -0.04 1.22 1.08 1nvlA1 SER 65 H -0.05 0.12 0.12 -0.55 8.46 8.10 1nvlA1 SER 65 HA -0.06 0.16 0.67 -0.75 4.49 4.51 1nvlA1 SER 65 HB2 -0.04 -0.09 0.02 -0.04 3.95 3.80 1nvlA1 SER 65 HB3 -0.04 0.11 0.06 -0.04 3.93 4.03 1nvlA1 LYS 66 H -0.09 0.31 0.12 -0.55 8.42 8.20 1nvlA1 LYS 66 HA -0.21 0.17 0.27 -0.75 4.32 3.79 1nvlA1 LYS 66 HB2 -0.13 -0.18 0.18 -0.04 1.87 1.70 1nvlA1 LYS 66 HB3 -0.22 0.16 0.12 -0.04 1.79 1.81 1nvlA1 LYS 66 HG2 -0.10 -0.09 0.12 -0.04 1.46 1.36 1nvlA1 LYS 66 HG3 -0.12 0.04 0.07 -0.04 1.46 1.41 1nvlA1 LYS 66 HD2 -0.21 0.30 -0.29 -0.04 1.69 1.45 1nvlA1 LYS 66 HD3 -0.14 -0.06 -0.16 -0.04 1.68 1.28 1nvlA1 LYS 66 HE2 -0.07 -0.11 -0.06 -0.04 2.99 2.71 1nvlA1 LYS 66 HE3 -0.10 -0.03 -0.06 -0.04 2.99 2.76 1nvlA1 GLU 67 H -0.11 0.16 -0.07 -0.55 8.60 8.03 1nvlA1 GLU 67 HA -0.10 0.01 0.37 -0.75 4.29 3.82 1nvlA1 GLU 67 HB2 -0.05 -0.03 0.06 -0.04 2.09 2.03 1nvlA1 GLU 67 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.91 1nvlA1 GLU 67 HG2 -0.03 0.05 0.01 -0.04 2.34 2.32 1nvlA1 GLU 67 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.21 1nvlA1 ASP 68 H -0.04 0.38 -0.16 -0.55 8.40 8.03 1nvlA1 ASP 68 HA 0.04 0.04 0.62 -0.75 4.63 4.57 1nvlA1 ASP 68 HB2 -0.01 0.16 0.21 -0.04 2.71 3.03 1nvlA1 ASP 68 HB3 0.02 0.01 0.06 -0.04 2.70 2.76 1nvlA1 ALA 69 H -0.04 0.47 -0.03 -0.55 8.40 8.25 1nvlA1 ALA 69 HA 0.11 0.00 0.38 -0.75 4.34 4.08 1nvlA1 ALA 69 HB3 -0.14 0.09 0.08 -0.04 1.41 1.39 1nvlA1 MET 70 H -0.07 0.59 -0.27 -0.55 8.47 8.17 1nvlA1 MET 70 HA 0.39 0.01 0.43 -0.75 4.52 4.60 1nvlA1 MET 70 HB2 -0.01 0.20 0.20 -0.04 2.15 2.49 1nvlA1 MET 70 HB3 0.16 -0.09 0.02 -0.04 2.03 2.08 1nvlA1 MET 70 HG2 -1.50 -0.02 -0.03 -0.04 2.63 1.04 1nvlA1 MET 70 HG3 -0.49 0.32 -0.14 -0.04 2.56 2.21 1nvlA1 MET 70 HE3 -0.43 0.08 -0.04 -0.04 2.10 1.67 1nvlA1 LYS 71 H 0.10 0.60 0.02 -0.55 8.42 8.59 1nvlA1 LYS 71 HA 0.13 -0.03 0.37 -0.75 4.32 4.03 1nvlA1 LYS 71 HB2 0.10 0.10 0.27 -0.04 1.87 2.30 1nvlA1 LYS 71 HB3 0.08 -0.02 0.06 -0.04 1.79 1.86 1nvlA1 LYS 71 HG2 0.07 -0.05 0.09 -0.04 1.46 1.52 1nvlA1 LYS 71 HG3 0.06 0.18 0.19 -0.04 1.46 1.85 1nvlA1 LYS 71 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 1nvlA1 LYS 71 HD3 0.04 -0.02 0.02 -0.04 1.68 1.67 1nvlA1 LYS 71 HE2 0.05 0.01 0.10 -0.04 2.99 3.11 1nvlA1 LYS 71 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1nvlA1 ALA 72 H 0.21 0.60 -0.10 -0.55 8.40 8.56 1nvlA1 ALA 72 HA 0.15 -0.02 0.36 -0.75 4.34 4.08 1nvlA1 ALA 72 HB3 0.38 0.02 0.09 -0.04 1.41 1.85 1nvlA1 TYR 73 H 0.49 0.79 -0.11 -0.55 8.29 8.91 1nvlA1 TYR 73 HA 0.36 -0.04 0.39 -0.75 4.56 4.52 1nvlA1 TYR 73 HB2 0.44 0.06 0.01 -0.04 3.06 3.53 1nvlA1 TYR 73 HB3 0.43 0.08 0.28 -0.04 2.98 3.73 1nvlA1 TYR 73 HD2 0.20 -0.02 0.02 -0.04 7.15 7.32 1nvlA1 TYR 73 HE2 -0.19 0.05 -0.02 -0.04 6.85 6.65 1nvlA1 ILE 74 H 0.37 0.85 0.01 -0.55 8.25 8.93 1nvlA1 ILE 74 HA -0.07 -0.01 0.46 -0.75 4.18 3.80 1nvlA1 ILE 74 HB 0.14 0.14 0.13 -0.04 1.89 2.26 1nvlA1 ILE 74 HG12 0.23 -0.00 -0.01 -0.04 1.49 1.67 1nvlA1 ILE 74 HG13 0.52 0.11 0.09 -0.04 1.21 1.89 1nvlA1 ILE 74 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 1nvlA1 ILE 74 HD13 0.22 -0.04 -0.21 -0.04 0.88 0.81 1nvlA1 ASP 75 H 0.06 0.83 -0.06 -0.55 8.40 8.68 1nvlA1 ASP 75 HA -0.04 -0.04 0.43 -0.75 4.63 4.23 1nvlA1 ASP 75 HB2 0.03 0.19 0.19 -0.04 2.71 3.07 1nvlA1 ASP 75 HB3 -0.05 -0.05 0.01 -0.04 2.70 2.56 1nvlA1 LYS 76 H -0.13 0.49 -0.49 -0.55 8.42 7.73 1nvlA1 LYS 76 HA -0.35 -0.00 0.55 -0.75 4.32 3.76 1nvlA1 LYS 76 HB2 -0.81 0.09 0.10 -0.04 1.87 1.20 1nvlA1 LYS 76 HB3 -0.25 0.17 0.21 -0.04 1.79 1.88 1nvlA1 LYS 76 HG2 -0.40 -0.03 0.01 -0.04 1.46 1.00 1nvlA1 LYS 76 HG3 -0.30 -0.06 -0.04 -0.04 1.46 1.01 1nvlA1 LYS 76 HD2 -0.58 -0.02 0.06 -0.04 1.69 1.12 1nvlA1 LYS 76 HD3 -2.00 0.01 -0.01 -0.04 1.68 -0.36 1nvlA1 LYS 76 HE2 -0.34 0.01 0.02 -0.04 2.99 2.63 1nvlA1 LYS 76 HE3 -0.22 -0.04 0.02 -0.04 2.99 2.71 1nvlA1 VAL 77 H -0.27 0.73 0.10 -0.55 8.24 8.25 1nvlA1 VAL 77 HA -0.17 -0.04 0.40 -0.75 4.13 3.56 1nvlA1 VAL 77 HB -0.16 0.13 0.26 -0.04 2.12 2.30 1nvlA1 VAL 77 HG13 -0.11 -0.02 -0.02 -0.04 0.97 0.79 1nvlA1 VAL 77 HG23 -0.52 0.06 0.02 -0.04 0.95 0.46 1nvlA1 GLU 78 H -0.09 0.76 -0.09 -0.55 8.60 8.63 1nvlA1 GLU 78 HA -0.05 -0.04 0.34 -0.75 4.29 3.79 1nvlA1 GLU 78 HB2 -0.05 0.06 0.15 -0.04 2.09 2.22 1nvlA1 GLU 78 HB3 -0.05 0.03 0.02 -0.04 1.99 1.95 1nvlA1 GLU 78 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.29 1nvlA1 GLU 78 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1nvlA1 GLU 79 H -0.10 0.67 -0.11 -0.55 8.60 8.51 1nvlA1 GLU 79 HA -0.06 -0.06 0.43 -0.75 4.29 3.85 1nvlA1 GLU 79 HB2 -0.16 0.18 0.29 -0.04 2.09 2.36 1nvlA1 GLU 79 HB3 -0.08 -0.11 -0.05 -0.04 1.99 1.70 1nvlA1 GLU 79 HG2 -0.09 -0.06 0.06 -0.04 2.34 2.21 1nvlA1 GLU 79 HG3 -0.13 0.13 0.10 -0.04 2.34 2.40 1nvlA1 LEU 80 H -0.06 0.84 -0.10 -0.55 8.37 8.50 1nvlA1 LEU 80 HA 0.18 -0.08 0.42 -0.75 4.35 4.11 1nvlA1 LEU 80 HB2 -0.03 0.22 0.22 -0.04 1.64 2.02 1nvlA1 LEU 80 HB3 0.08 -0.10 0.02 -0.04 1.64 1.60 1nvlA1 LEU 80 HG -0.08 0.20 -0.07 -0.04 1.64 1.65 1nvlA1 LEU 80 HD13 -0.12 0.00 -0.03 -0.04 0.93 0.74 1nvlA1 LEU 80 HD23 0.04 -0.04 -0.01 -0.04 0.89 0.84 1nvlA1 LYS 81 H -0.01 0.71 -0.12 -0.55 8.42 8.45 1nvlA1 LYS 81 HA 0.02 -0.21 -0.43 -0.75 4.32 2.95 1nvlA1 LYS 81 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 1nvlA1 LYS 81 HB3 -0.02 0.19 0.13 -0.04 1.79 2.05 1nvlA1 LYS 81 HG2 -0.01 0.00 -0.14 -0.04 1.46 1.27 1nvlA1 LYS 81 HG3 -0.01 0.11 0.11 -0.04 1.46 1.63 1nvlA1 LYS 81 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.60 1nvlA1 LYS 81 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1nvlA1 LYS 81 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1nvlA1 LYS 81 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.95 1nvlA1 LYS 82 H -0.02 0.36 -0.30 -0.55 8.42 7.90 1nvlA1 LYS 82 HA -0.04 0.01 0.39 -0.75 4.32 3.93 1nvlA1 LYS 82 HB2 -0.05 0.18 0.15 -0.04 1.87 2.11 1nvlA1 LYS 82 HB3 -0.05 -0.06 0.00 -0.04 1.79 1.64 1nvlA1 LYS 82 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.35 1nvlA1 LYS 82 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1nvlA1 LYS 82 HD2 -0.03 0.25 0.14 -0.04 1.69 2.01 1nvlA1 LYS 82 HD3 -0.04 -0.09 0.07 -0.04 1.68 1.58 1nvlA1 LYS 82 HE2 -0.03 -0.07 -0.03 -0.04 2.99 2.81 1nvlA1 LYS 82 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1nvlA1 LYS 83 H -0.07 0.36 -0.09 -0.55 8.42 8.07 1nvlA1 LYS 83 HA -0.24 0.05 0.61 -0.75 4.32 3.98 1nvlA1 LYS 83 HB2 -0.29 0.01 0.21 -0.04 1.87 1.76 1nvlA1 LYS 83 HB3 -0.79 -0.08 0.03 -0.04 1.79 0.90 1nvlA1 LYS 83 HG2 -0.16 -0.06 0.01 -0.04 1.46 1.21 1nvlA1 LYS 83 HG3 -0.11 0.00 -0.01 -0.04 1.46 1.29 1nvlA1 LYS 83 HD2 0.01 0.13 -0.20 -0.04 1.69 1.58 1nvlA1 LYS 83 HD3 0.03 -0.12 -0.03 -0.04 1.68 1.52 1nvlA1 LYS 83 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.83 1nvlA1 LYS 83 HE3 -0.05 0.06 -0.03 -0.04 2.99 2.93 1nvlA1 TYR 84 H 0.02 0.67 0.11 -0.55 8.29 8.54 1nvlA1 TYR 84 HA -0.01 0.16 0.74 -0.75 4.56 4.69 1nvlA1 TYR 84 HB2 -0.03 -0.06 -0.03 -0.04 3.06 2.91 1nvlA1 TYR 84 HB3 -0.01 -0.00 -0.01 -0.04 2.98 2.92 1nvlA1 TYR 84 HD2 -0.02 0.05 -0.04 -0.04 7.15 7.10 1nvlA1 TYR 84 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.74 1nvlA1 GLY 85 H 0.06 0.37 -0.01 -0.55 8.43 8.31 1nvlA1 GLY 85 HA2 0.01 0.06 0.37 -0.51 4.01 3.95 1nvlA1 GLY 85 HA3 0.04 0.09 0.77 -0.51 4.01 4.40 1nvlA1 ILE 86 H 0.05 0.10 -0.21 -0.55 8.25 7.64 1nvlA1 ILE 86 HA -0.01 0.14 0.43 -0.75 4.18 4.00 1nvlA1 ILE 86 HB 0.00 0.11 -0.64 -0.04 1.89 1.32 1nvlA1 ILE 86 HG12 -0.03 -0.05 -0.06 -0.04 1.49 1.31 1nvlA1 ILE 86 HG13 -0.02 0.01 0.05 -0.04 1.21 1.21 1nvlA1 ILE 86 HG23 0.02 0.04 -0.17 -0.04 0.93 0.78 1nvlA1 ILE 86 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.76