============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 2.196 9.088 13.930 -99.200 -91.000 TYR 18 0.840 -9.326 24.099 14.555 -99.200 -91.000 PHE 31 1.000 6.203 12.774 1.899 -99.200 -91.000 HIS 32 0.900 5.777 17.594 0.377 -99.200 -91.000 TYR 36 0.840 3.261 11.406 6.595 -99.200 -91.000 TYR 50 0.840 12.505 21.811 19.596 -99.200 -91.000 PHE 53 1.000 0.783 18.752 13.808 -99.200 -91.000 TRP 60 1.040 4.751 29.215 16.973 -99.200 -91.000 TRP6 60 1.020 2.610 30.224 17.097 -99.200 -91.000 PHE 80 1.000 5.092 20.997 20.823 -99.200 -91.000 TYR 103 0.840 4.971 27.373 12.174 -99.200 -91.000 TRP 104 1.040 3.392 23.625 9.424 -99.200 -91.000 TRP6 104 1.020 1.341 24.177 10.437 -99.200 -91.000 HIS 107 0.900 -1.669 24.773 2.435 -99.200 -91.000 TRP 118 1.040 -0.603 14.896 -0.944 -99.200 -91.000 TRP6 118 1.020 1.441 13.974 -0.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4vA1 LYS 1 HA -0.19 -0.06 0.20 -0.75 4.32 3.52 1a4vA1 LYS 1 HB2 -0.15 -0.02 0.05 -0.04 1.87 1.71 1a4vA1 LYS 1 HB3 -0.23 -0.03 0.09 -0.04 1.79 1.58 1a4vA1 LYS 1 HG2 -0.39 0.02 -0.01 -0.04 1.46 1.04 1a4vA1 LYS 1 HG3 -1.16 -0.01 -0.26 -0.04 1.46 -0.01 1a4vA1 LYS 1 HD2 -0.22 0.01 0.03 -0.04 1.69 1.46 1a4vA1 LYS 1 HD3 -0.14 -0.02 0.01 -0.04 1.68 1.48 1a4vA1 LYS 1 HE2 -0.16 -0.05 -0.04 -0.04 2.99 2.70 1a4vA1 LYS 1 HE3 -0.43 0.11 -0.16 -0.04 2.99 2.47 1a4vA1 GLN 2 H -0.19 0.21 0.11 -0.55 8.47 8.06 1a4vA1 GLN 2 HA -0.08 0.24 0.69 -0.75 4.36 4.45 1a4vA1 GLN 2 HB2 -0.04 -0.04 0.04 -0.04 2.15 2.07 1a4vA1 GLN 2 HB3 -0.02 -0.06 0.12 -0.04 2.02 2.01 1a4vA1 GLN 2 HG2 0.07 0.01 -0.01 -0.04 2.40 2.43 1a4vA1 GLN 2 HG3 0.05 0.11 -0.11 -0.04 2.39 2.40 1a4vA1 GLN 2 HE21 -0.02 -0.06 0.01 -0.04 6.97 6.86 1a4vA1 GLN 2 HE22 -0.02 0.22 0.04 -0.04 7.69 7.89 1a4vA1 PHE 3 H 0.08 0.58 0.21 -0.55 8.34 8.66 1a4vA1 PHE 3 HA 0.01 0.09 0.84 -0.75 4.62 4.80 1a4vA1 PHE 3 HB2 -0.11 0.03 0.05 -0.04 3.15 3.07 1a4vA1 PHE 3 HB3 -0.12 -0.13 0.14 -0.04 3.06 2.91 1a4vA1 PHE 3 HD2 -0.03 0.02 0.01 -0.04 7.28 7.23 1a4vA1 PHE 3 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.24 1a4vA1 PHE 3 HZ -0.02 0.05 0.00 -0.04 7.32 7.31 1a4vA1 THR 4 H 0.14 0.03 0.19 -0.55 8.28 8.09 1a4vA1 THR 4 HA 0.18 0.31 0.82 -0.75 4.39 4.95 1a4vA1 THR 4 HB 0.05 -0.01 0.16 -0.04 4.32 4.48 1a4vA1 THR 4 HG23 0.06 0.06 0.03 -0.04 1.22 1.33 1a4vA1 LYS 5 H 0.09 0.24 0.10 -0.55 8.42 8.29 1a4vA1 LYS 5 HA -0.39 0.12 0.30 -0.75 4.32 3.60 1a4vA1 LYS 5 HB2 0.14 0.06 0.10 -0.04 1.87 2.13 1a4vA1 LYS 5 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 1a4vA1 LYS 5 HG2 0.05 -0.02 -0.20 -0.04 1.46 1.25 1a4vA1 LYS 5 HG3 0.25 0.02 -0.03 -0.04 1.46 1.66 1a4vA1 LYS 5 HD2 0.14 0.05 -0.11 -0.04 1.69 1.73 1a4vA1 LYS 5 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1a4vA1 LYS 5 HE2 -0.01 -0.17 -0.07 -0.04 2.99 2.71 1a4vA1 LYS 5 HE3 0.00 -0.06 -0.37 -0.04 2.99 2.52 1a4vA1 CYS 6 H -0.03 0.09 -0.20 -0.55 8.50 7.81 1a4vA1 CYS 6 HA -0.05 0.14 0.59 -0.75 4.58 4.50 1a4vA1 CYS 6 HB2 -0.01 0.00 0.03 -0.04 2.97 2.95 1a4vA1 CYS 6 HB3 -0.02 0.04 -0.08 -0.04 2.97 2.87 1a4vA1 GLU 7 H -0.03 0.07 -0.15 -0.55 8.60 7.95 1a4vA1 GLU 7 HA -0.03 0.08 0.35 -0.75 4.29 3.94 1a4vA1 GLU 7 HB2 0.09 -0.02 0.24 -0.04 2.09 2.36 1a4vA1 GLU 7 HB3 0.13 0.08 -0.00 -0.04 1.99 2.16 1a4vA1 GLU 7 HG2 0.07 0.06 0.06 -0.04 2.34 2.50 1a4vA1 GLU 7 HG3 0.05 -0.06 0.09 -0.04 2.34 2.38 1a4vA1 LEU 8 H -0.21 0.46 -0.13 -0.55 8.37 7.95 1a4vA1 LEU 8 HA -0.53 0.02 0.36 -0.75 4.35 3.45 1a4vA1 LEU 8 HB2 -0.47 0.08 0.02 -0.04 1.64 1.23 1a4vA1 LEU 8 HB3 -0.42 0.09 -0.10 -0.04 1.64 1.17 1a4vA1 LEU 8 HG -0.49 0.01 -0.04 -0.04 1.64 1.08 1a4vA1 LEU 8 HD13 -0.34 0.01 -0.11 -0.04 0.93 0.44 1a4vA1 LEU 8 HD23 -0.60 -0.02 -0.02 -0.04 0.89 0.21 1a4vA1 SER 9 H -0.17 0.34 -0.42 -0.55 8.46 7.67 1a4vA1 SER 9 HA -0.11 0.02 0.38 -0.75 4.49 4.03 1a4vA1 SER 9 HB2 -0.07 0.16 0.13 -0.04 3.95 4.13 1a4vA1 SER 9 HB3 -0.07 0.03 0.19 -0.04 3.93 4.04 1a4vA1 GLN 10 H -0.09 0.53 -0.13 -0.55 8.47 8.23 1a4vA1 GLN 10 HA -0.05 0.04 0.47 -0.75 4.36 4.06 1a4vA1 GLN 10 HB2 -0.04 -0.03 0.10 -0.04 2.15 2.14 1a4vA1 GLN 10 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.04 1a4vA1 GLN 10 HG2 -0.06 0.23 0.22 -0.04 2.40 2.75 1a4vA1 GLN 10 HG3 -0.05 -0.01 -0.09 -0.04 2.39 2.20 1a4vA1 GLN 10 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.83 1a4vA1 GLN 10 HE22 -0.03 0.05 -0.06 -0.04 7.69 7.62 1a4vA1 LEU 11 H -0.15 0.41 -0.21 -0.55 8.37 7.87 1a4vA1 LEU 11 HA -0.08 0.03 0.44 -0.75 4.35 3.99 1a4vA1 LEU 11 HB2 -0.29 0.08 0.12 -0.04 1.64 1.50 1a4vA1 LEU 11 HB3 -0.18 -0.06 -0.01 -0.04 1.64 1.36 1a4vA1 LEU 11 HG -0.12 0.03 0.03 -0.04 1.64 1.54 1a4vA1 LEU 11 HD13 -0.37 -0.02 -0.09 -0.04 0.93 0.41 1a4vA1 LEU 11 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 1a4vA1 LEU 12 H -0.12 0.48 -0.27 -0.55 8.37 7.91 1a4vA1 LEU 12 HA -0.07 0.14 0.86 -0.75 4.35 4.53 1a4vA1 LEU 12 HB2 -0.10 0.11 0.03 -0.04 1.64 1.63 1a4vA1 LEU 12 HB3 -0.06 -0.08 0.09 -0.04 1.64 1.55 1a4vA1 LEU 12 HG -0.17 0.03 -0.09 -0.04 1.64 1.36 1a4vA1 LEU 12 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.67 1a4vA1 LEU 12 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 1a4vA1 LYS 13 H -0.06 0.33 -0.30 -0.55 8.42 7.84 1a4vA1 LYS 13 HA -0.03 -0.02 0.41 -0.75 4.32 3.93 1a4vA1 LYS 13 HB2 -0.04 0.12 0.22 -0.04 1.87 2.14 1a4vA1 LYS 13 HB3 -0.03 0.01 0.15 -0.04 1.79 1.88 1a4vA1 LYS 13 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 1a4vA1 LYS 13 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.30 1a4vA1 LYS 13 HD2 -0.01 -0.05 0.08 -0.04 1.69 1.66 1a4vA1 LYS 13 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1a4vA1 LYS 13 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1a4vA1 LYS 13 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1a4vA1 ASP 14 H -0.03 0.17 -0.16 -0.55 8.40 7.84 1a4vA1 ASP 14 HA -0.00 0.05 0.35 -0.75 4.63 4.27 1a4vA1 ASP 14 HB2 -0.02 0.01 -0.02 -0.04 2.71 2.64 1a4vA1 ASP 14 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.65 1a4vA1 ILE 15 H -0.03 0.31 -0.51 -0.55 8.25 7.47 1a4vA1 ILE 15 HA 0.03 0.17 0.82 -0.75 4.18 4.44 1a4vA1 ILE 15 HB -0.07 -0.05 0.03 -0.04 1.89 1.76 1a4vA1 ILE 15 HG12 -0.11 -0.05 0.12 -0.04 1.49 1.42 1a4vA1 ILE 15 HG13 -0.19 0.00 -0.01 -0.04 1.21 0.97 1a4vA1 ILE 15 HG23 -0.05 0.08 -0.02 -0.04 0.93 0.89 1a4vA1 ILE 15 HD13 -0.31 -0.01 -0.01 -0.04 0.88 0.51 1a4vA1 ASP 16 H 0.00 0.44 -0.12 -0.55 8.40 8.17 1a4vA1 ASP 16 HA 0.01 -0.07 0.55 -0.75 4.63 4.37 1a4vA1 ASP 16 HB2 0.00 0.03 0.21 -0.04 2.71 2.91 1a4vA1 ASP 16 HB3 0.01 0.09 0.15 -0.04 2.70 2.90 1a4vA1 GLY 17 H 0.03 0.60 0.28 -0.55 8.43 8.79 1a4vA1 GLY 17 HA2 0.02 -0.05 0.21 -0.51 4.01 3.67 1a4vA1 GLY 17 HA3 0.02 0.14 0.63 -0.51 4.01 4.29 1a4vA1 TYR 18 H 0.14 0.51 -0.37 -0.55 8.29 8.02 1a4vA1 TYR 18 HA -0.02 0.01 0.45 -0.75 4.56 4.25 1a4vA1 TYR 18 HB2 -0.03 0.07 0.07 -0.04 3.06 3.12 1a4vA1 TYR 18 HB3 -0.04 0.05 0.17 -0.04 2.98 3.12 1a4vA1 TYR 18 HD2 -0.03 0.00 -0.15 -0.04 7.15 6.93 1a4vA1 TYR 18 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.79 1a4vA1 GLY 19 H -0.31 0.20 0.23 -0.55 8.43 7.99 1a4vA1 GLY 19 HA2 -0.11 0.07 0.28 -0.51 4.01 3.74 1a4vA1 GLY 19 HA3 0.02 0.08 0.47 -0.51 4.01 4.08 1a4vA1 GLY 20 H -0.03 0.52 -0.36 -0.55 8.43 8.01 1a4vA1 GLY 20 HA2 -0.01 0.03 0.24 -0.51 4.01 3.77 1a4vA1 GLY 20 HA3 -0.00 0.10 0.65 -0.51 4.01 4.25 1a4vA1 ILE 21 H 0.02 0.32 -0.63 -0.55 8.25 7.41 1a4vA1 ILE 21 HA 0.01 0.10 0.65 -0.75 4.18 4.18 1a4vA1 ILE 21 HB 0.02 0.32 0.08 -0.04 1.89 2.28 1a4vA1 ILE 21 HG12 -0.10 -0.04 -0.04 -0.04 1.49 1.27 1a4vA1 ILE 21 HG13 -0.07 -0.00 -0.08 -0.04 1.21 1.02 1a4vA1 ILE 21 HG23 -0.05 -0.03 -0.24 -0.04 0.93 0.56 1a4vA1 ILE 21 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.69 1a4vA1 ALA 22 H 0.03 0.19 0.16 -0.55 8.40 8.23 1a4vA1 ALA 22 HA 0.02 0.05 0.69 -0.75 4.34 4.34 1a4vA1 ALA 22 HB3 0.04 0.03 0.12 -0.04 1.41 1.55 1a4vA1 LEU 23 H 0.01 0.16 0.19 -0.55 8.37 8.18 1a4vA1 LEU 23 HA -0.02 0.09 0.41 -0.75 4.35 4.07 1a4vA1 LEU 23 HB2 -0.00 0.00 0.19 -0.04 1.64 1.79 1a4vA1 LEU 23 HB3 0.00 0.03 0.12 -0.04 1.64 1.76 1a4vA1 LEU 23 HG -0.02 0.10 -0.05 -0.04 1.64 1.63 1a4vA1 LEU 23 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.82 1a4vA1 LEU 23 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1a4vA1 PRO 24 HA 0.08 0.17 0.47 -0.51 4.44 4.65 1a4vA1 PRO 24 HB2 0.18 0.06 -0.14 -0.04 2.28 2.33 1a4vA1 PRO 24 HB3 0.14 0.11 -0.11 -0.04 2.02 2.12 1a4vA1 PRO 24 HG2 0.07 -0.01 -0.05 -0.04 2.03 2.00 1a4vA1 PRO 24 HG3 0.07 0.08 -0.04 -0.04 2.03 2.09 1a4vA1 PRO 24 HD2 0.03 -0.06 -0.08 -0.04 3.68 3.53 1a4vA1 PRO 24 HD3 0.04 0.16 0.05 -0.04 3.65 3.86 1a4vA1 GLU 25 H 0.03 0.22 -0.27 -0.55 8.60 8.04 1a4vA1 GLU 25 HA -0.05 0.10 0.61 -0.75 4.29 4.20 1a4vA1 GLU 25 HB2 0.20 0.22 0.19 -0.04 2.09 2.66 1a4vA1 GLU 25 HB3 0.10 -0.06 0.11 -0.04 1.99 2.10 1a4vA1 GLU 25 HG2 0.05 0.29 0.17 -0.04 2.34 2.80 1a4vA1 GLU 25 HG3 0.11 -0.01 -0.08 -0.04 2.34 2.32 1a4vA1 LEU 26 H -0.05 0.38 -0.21 -0.55 8.37 7.94 1a4vA1 LEU 26 HA -0.19 0.05 0.45 -0.75 4.35 3.90 1a4vA1 LEU 26 HB2 -0.11 0.01 -0.02 -0.04 1.64 1.48 1a4vA1 LEU 26 HB3 -0.09 0.14 0.06 -0.04 1.64 1.70 1a4vA1 LEU 26 HG -0.14 -0.05 -0.13 -0.04 1.64 1.28 1a4vA1 LEU 26 HD13 -0.38 -0.01 -0.02 -0.04 0.93 0.48 1a4vA1 LEU 26 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.70 1a4vA1 ILE 27 H -0.09 0.44 -0.17 -0.55 8.25 7.89 1a4vA1 ILE 27 HA -0.07 -0.01 0.39 -0.75 4.18 3.73 1a4vA1 ILE 27 HB 0.03 0.14 0.23 -0.04 1.89 2.25 1a4vA1 ILE 27 HG12 -0.04 0.30 0.01 -0.04 1.49 1.71 1a4vA1 ILE 27 HG13 -0.02 -0.00 -0.04 -0.04 1.21 1.11 1a4vA1 ILE 27 HG23 0.13 -0.01 -0.06 -0.04 0.93 0.95 1a4vA1 ILE 27 HD13 -0.13 -0.02 -0.15 -0.04 0.88 0.53 1a4vA1 CYS 28 H -0.46 0.59 -0.13 -0.55 8.50 7.96 1a4vA1 CYS 28 HA -2.04 0.01 0.34 -0.75 4.58 2.13 1a4vA1 CYS 28 HB2 -2.24 0.02 0.11 -0.04 2.97 0.82 1a4vA1 CYS 28 HB3 -0.57 0.09 0.15 -0.04 2.97 2.60 1a4vA1 THR 29 H -0.23 0.42 -0.35 -0.55 8.28 7.58 1a4vA1 THR 29 HA -0.02 -0.02 0.25 -0.75 4.39 3.84 1a4vA1 THR 29 HB -0.28 0.13 0.11 -0.04 4.32 4.24 1a4vA1 THR 29 HG23 -0.16 -0.04 -0.13 -0.04 1.22 0.85 1a4vA1 MET 30 H -0.19 0.55 -0.20 -0.55 8.47 8.08 1a4vA1 MET 30 HA -0.17 0.07 0.46 -0.75 4.52 4.13 1a4vA1 MET 30 HB2 0.02 0.12 0.08 -0.04 2.15 2.33 1a4vA1 MET 30 HB3 -0.02 -0.12 -0.02 -0.04 2.03 1.83 1a4vA1 MET 30 HG2 -0.23 0.21 0.00 -0.04 2.63 2.57 1a4vA1 MET 30 HG3 -0.38 -0.08 -0.08 -0.04 2.56 1.98 1a4vA1 MET 30 HE3 -0.93 0.01 -0.06 -0.04 2.10 1.08 1a4vA1 PHE 31 H -0.08 0.59 -0.21 -0.55 8.34 8.09 1a4vA1 PHE 31 HA -0.77 -0.09 0.44 -0.75 4.62 3.44 1a4vA1 PHE 31 HB2 -0.30 0.01 0.07 -0.04 3.15 2.89 1a4vA1 PHE 31 HB3 -0.77 0.19 0.15 -0.04 3.06 2.58 1a4vA1 PHE 31 HD2 -0.91 0.01 -0.06 -0.04 7.28 6.27 1a4vA1 PHE 31 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.28 1a4vA1 PHE 31 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1a4vA1 HIS 32 H -0.24 0.47 -0.17 -0.55 8.41 7.93 1a4vA1 HIS 32 HA -0.37 0.11 0.54 -0.75 4.63 4.15 1a4vA1 HIS 32 HB2 -0.07 0.03 0.04 -0.04 3.26 3.23 1a4vA1 HIS 32 HB3 -0.06 -0.04 0.08 -0.04 3.20 3.13 1a4vA1 HIS 32 HD2 0.06 -0.01 -0.03 -0.04 6.97 6.94 1a4vA1 HIS 32 HE1 0.22 0.01 -0.06 -0.04 7.75 7.87 1a4vA1 THR 33 H -0.11 0.17 -0.50 -0.55 8.28 7.29 1a4vA1 THR 33 HA 0.03 0.07 0.65 -0.75 4.39 4.38 1a4vA1 THR 33 HB -0.04 -0.00 0.21 -0.04 4.32 4.45 1a4vA1 THR 33 HG23 0.21 0.01 -0.22 -0.04 1.22 1.18 1a4vA1 SER 34 H -0.14 0.34 0.20 -0.55 8.46 8.32 1a4vA1 SER 34 HA -0.05 0.19 0.81 -0.75 4.49 4.68 1a4vA1 SER 34 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 1a4vA1 SER 34 HB3 0.01 0.14 -0.16 -0.04 3.93 3.89 1a4vA1 GLY 35 H -0.31 0.27 0.17 -0.55 8.43 8.02 1a4vA1 GLY 35 HA2 -0.59 0.12 0.42 -0.51 4.01 3.45 1a4vA1 GLY 35 HA3 -0.27 0.06 0.54 -0.51 4.01 3.84 1a4vA1 TYR 36 H -0.07 0.16 -0.20 -0.55 8.29 7.63 1a4vA1 TYR 36 HA 0.02 0.01 0.13 -0.75 4.56 3.97 1a4vA1 TYR 36 HB2 0.14 0.22 0.28 -0.04 3.06 3.65 1a4vA1 TYR 36 HB3 0.24 -0.14 0.11 -0.04 2.98 3.15 1a4vA1 TYR 36 HD2 0.07 0.16 -0.15 -0.04 7.15 7.19 1a4vA1 TYR 36 HE2 0.08 0.05 -0.06 -0.04 6.85 6.88 1a4vA1 ASP 37 H 0.03 0.24 -0.36 -0.55 8.40 7.76 1a4vA1 ASP 37 HA -0.01 0.22 0.78 -0.75 4.63 4.87 1a4vA1 ASP 37 HB2 -0.01 0.12 -0.02 -0.04 2.71 2.77 1a4vA1 ASP 37 HB3 -0.00 0.04 0.17 -0.04 2.70 2.86 1a4vA1 THR 38 H -0.05 0.90 0.34 -0.55 8.28 8.92 1a4vA1 THR 38 HA 0.08 -0.17 0.39 -0.75 4.39 3.93 1a4vA1 THR 38 HB 0.09 0.09 0.01 -0.04 4.32 4.47 1a4vA1 THR 38 HG23 0.05 0.00 0.02 -0.04 1.22 1.25 1a4vA1 GLN 39 H 0.02 0.03 -0.56 -0.55 8.47 7.41 1a4vA1 GLN 39 HA 0.08 0.20 0.80 -0.75 4.36 4.68 1a4vA1 GLN 39 HB2 0.01 -0.02 -0.07 -0.04 2.15 2.03 1a4vA1 GLN 39 HB3 0.03 -0.04 0.10 -0.04 2.02 2.07 1a4vA1 GLN 39 HG2 0.02 0.20 -0.20 -0.04 2.40 2.39 1a4vA1 GLN 39 HG3 -0.01 0.05 -0.09 -0.04 2.39 2.31 1a4vA1 GLN 39 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1a4vA1 GLN 39 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.60 1a4vA1 ALA 40 H 0.04 0.35 -0.21 -0.55 8.40 8.04 1a4vA1 ALA 40 HA 0.02 0.01 0.52 -0.75 4.34 4.13 1a4vA1 ALA 40 HB3 0.01 0.05 0.08 -0.04 1.41 1.52 1a4vA1 ILE 41 H 0.01 0.25 0.21 -0.55 8.25 8.17 1a4vA1 ILE 41 HA -0.07 0.21 0.83 -0.75 4.18 4.40 1a4vA1 ILE 41 HB 0.01 -0.02 0.18 -0.04 1.89 2.02 1a4vA1 ILE 41 HG12 0.16 -0.06 -0.09 -0.04 1.49 1.46 1a4vA1 ILE 41 HG13 0.07 0.29 -0.38 -0.04 1.21 1.15 1a4vA1 ILE 41 HG23 -0.05 -0.04 -0.10 -0.04 0.93 0.70 1a4vA1 ILE 41 HD13 0.08 -0.03 -0.01 -0.04 0.88 0.89 1a4vA1 VAL 42 H -0.13 0.52 0.21 -0.55 8.24 8.29 1a4vA1 VAL 42 HA -0.04 0.20 1.02 -0.75 4.13 4.55 1a4vA1 VAL 42 HB -0.04 -0.06 0.11 -0.04 2.12 2.09 1a4vA1 VAL 42 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.78 1a4vA1 VAL 42 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 1a4vA1 GLU 43 H -0.03 0.21 0.14 -0.55 8.60 8.37 1a4vA1 GLU 43 HA -0.05 0.24 1.19 -0.75 4.29 4.92 1a4vA1 GLU 43 HB2 -0.02 0.08 0.04 -0.04 2.09 2.16 1a4vA1 GLU 43 HB3 -0.04 -0.09 -0.13 -0.04 1.99 1.68 1a4vA1 GLU 43 HG2 -0.02 -0.02 0.07 -0.04 2.34 2.33 1a4vA1 GLU 43 HG3 -0.01 0.06 -0.01 -0.04 2.34 2.34 1a4vA1 ASN 44 H -0.01 0.52 0.17 -0.55 8.53 8.66 1a4vA1 ASN 44 HA -0.01 0.18 0.16 -0.75 4.76 4.33 1a4vA1 ASN 44 HB2 -0.01 0.11 0.10 -0.04 2.88 3.04 1a4vA1 ASN 44 HB3 -0.01 -0.21 0.21 -0.04 2.79 2.75 1a4vA1 ASN 44 HD21 -0.00 0.02 0.01 -0.04 7.03 7.01 1a4vA1 ASN 44 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.71 1a4vA1 ASN 45 H -0.00 0.07 0.12 -0.55 8.53 8.18 1a4vA1 ASN 45 HA 0.00 0.24 0.74 -0.75 4.76 4.99 1a4vA1 ASN 45 HB2 0.00 -0.10 0.25 -0.04 2.88 2.99 1a4vA1 ASN 45 HB3 0.00 0.08 0.12 -0.04 2.79 2.95 1a4vA1 ASN 45 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 1a4vA1 ASN 45 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 1a4vA1 GLU 46 H 0.01 0.09 0.17 -0.55 8.60 8.32 1a4vA1 GLU 46 HA 0.01 0.18 0.33 -0.75 4.29 4.06 1a4vA1 GLU 46 HB2 0.01 0.06 0.11 -0.04 2.09 2.22 1a4vA1 GLU 46 HB3 0.01 -0.05 0.18 -0.04 1.99 2.09 1a4vA1 GLU 46 HG2 0.01 0.02 0.05 -0.04 2.34 2.37 1a4vA1 GLU 46 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.23 1a4vA1 SER 47 H 0.01 0.07 -0.65 -0.55 8.46 7.35 1a4vA1 SER 47 HA 0.04 0.19 0.89 -0.75 4.49 4.86 1a4vA1 SER 47 HB2 0.06 -0.12 -0.12 -0.04 3.95 3.73 1a4vA1 SER 47 HB3 0.04 0.07 -0.68 -0.04 3.93 3.32 1a4vA1 THR 48 H 0.06 0.16 0.19 -0.55 8.28 8.14 1a4vA1 THR 48 HA -0.11 0.37 0.81 -0.75 4.39 4.70 1a4vA1 THR 48 HB -0.01 -0.09 -0.01 -0.04 4.32 4.17 1a4vA1 THR 48 HG23 -0.44 0.02 -0.20 -0.04 1.22 0.55 1a4vA1 GLU 49 H -0.23 0.56 0.26 -0.55 8.60 8.64 1a4vA1 GLU 49 HA 0.03 0.16 0.64 -0.75 4.29 4.36 1a4vA1 GLU 49 HB2 -0.03 0.04 0.04 -0.04 2.09 2.09 1a4vA1 GLU 49 HB3 0.07 0.08 -0.37 -0.04 1.99 1.73 1a4vA1 GLU 49 HG2 0.11 -0.13 -0.19 -0.04 2.34 2.09 1a4vA1 GLU 49 HG3 0.01 -0.05 -0.30 -0.04 2.34 1.96 1a4vA1 TYR 50 H 0.30 0.53 0.07 -0.55 8.29 8.65 1a4vA1 TYR 50 HA 0.13 0.32 0.93 -0.75 4.56 5.19 1a4vA1 TYR 50 HB2 0.38 -0.05 0.02 -0.04 3.06 3.37 1a4vA1 TYR 50 HB3 0.24 0.10 -0.16 -0.04 2.98 3.12 1a4vA1 TYR 50 HD2 0.16 0.18 -0.08 -0.04 7.15 7.37 1a4vA1 TYR 50 HE2 0.08 -0.02 -0.10 -0.04 6.85 6.76 1a4vA1 GLY 51 H 0.21 0.52 0.19 -0.55 8.43 8.80 1a4vA1 GLY 51 HA2 0.14 0.16 0.26 -0.51 4.01 4.06 1a4vA1 GLY 51 HA3 0.21 0.20 0.49 -0.51 4.01 4.39 1a4vA1 LEU 52 H 0.08 0.21 0.17 -0.55 8.37 8.29 1a4vA1 LEU 52 HA -0.03 0.07 0.21 -0.75 4.35 3.86 1a4vA1 LEU 52 HB2 -0.02 0.06 0.01 -0.04 1.64 1.65 1a4vA1 LEU 52 HB3 -0.29 -0.08 0.07 -0.04 1.64 1.30 1a4vA1 LEU 52 HG -0.73 0.02 -0.30 -0.04 1.64 0.59 1a4vA1 LEU 52 HD13 0.04 0.00 -0.19 -0.04 0.93 0.74 1a4vA1 LEU 52 HD23 -0.46 -0.00 -0.09 -0.04 0.89 0.29 1a4vA1 PHE 53 H 0.14 0.09 -0.10 -0.55 8.34 7.91 1a4vA1 PHE 53 HA 0.10 0.13 0.56 -0.75 4.62 4.66 1a4vA1 PHE 53 HB2 -0.05 -0.01 -0.03 -0.04 3.15 3.02 1a4vA1 PHE 53 HB3 0.32 0.02 0.03 -0.04 3.06 3.38 1a4vA1 PHE 53 HD2 -0.24 0.00 -0.07 -0.04 7.28 6.93 1a4vA1 PHE 53 HE2 -0.19 -0.00 -0.15 -0.04 7.38 6.99 1a4vA1 PHE 53 HZ -0.15 0.01 -0.08 -0.04 7.32 7.06 1a4vA1 GLN 54 H 0.19 0.41 -0.64 -0.55 8.47 7.88 1a4vA1 GLN 54 HA 0.18 0.05 -0.09 -0.75 4.36 3.75 1a4vA1 GLN 54 HB2 0.28 0.00 -0.33 -0.04 2.15 2.07 1a4vA1 GLN 54 HB3 0.14 -0.10 -0.00 -0.04 2.02 2.02 1a4vA1 GLN 54 HG2 0.10 0.17 -0.25 -0.04 2.40 2.38 1a4vA1 GLN 54 HG3 0.08 0.14 -0.15 -0.04 2.39 2.42 1a4vA1 GLN 54 HE21 0.03 0.07 -0.36 -0.04 6.97 6.67 1a4vA1 GLN 54 HE22 0.09 0.49 -0.23 -0.04 7.69 7.99 1a4vA1 ILE 55 H 0.20 0.44 -0.02 -0.55 8.25 8.33 1a4vA1 ILE 55 HA 0.08 0.11 0.44 -0.75 4.18 4.06 1a4vA1 ILE 55 HB 0.04 0.01 0.02 -0.04 1.89 1.93 1a4vA1 ILE 55 HG12 -0.26 0.08 -0.18 -0.04 1.49 1.09 1a4vA1 ILE 55 HG13 -0.00 -0.06 -0.32 -0.04 1.21 0.79 1a4vA1 ILE 55 HG23 0.22 -0.02 -0.26 -0.04 0.93 0.83 1a4vA1 ILE 55 HD13 -0.76 0.00 -0.09 -0.04 0.88 -0.00 1a4vA1 SER 56 H 0.42 0.18 0.21 -0.55 8.46 8.72 1a4vA1 SER 56 HA 0.28 0.29 0.76 -0.75 4.49 5.06 1a4vA1 SER 56 HB2 0.29 0.19 0.12 -0.04 3.95 4.51 1a4vA1 SER 56 HB3 0.53 -0.03 0.22 -0.04 3.93 4.61 1a4vA1 ASN 57 H 0.30 0.63 0.37 -0.55 8.53 9.28 1a4vA1 ASN 57 HA 0.22 0.06 0.66 -0.75 4.76 4.94 1a4vA1 ASN 57 HB2 0.15 0.01 0.14 -0.04 2.88 3.14 1a4vA1 ASN 57 HB3 0.40 -0.02 0.05 -0.04 2.79 3.18 1a4vA1 ASN 57 HD21 0.16 0.04 0.02 -0.04 7.03 7.21 1a4vA1 ASN 57 HD22 0.28 -0.08 0.00 -0.04 7.74 7.90 1a4vA1 LYS 58 H 0.15 -0.00 -0.38 -0.55 8.42 7.64 1a4vA1 LYS 58 HA 0.03 0.15 0.42 -0.75 4.32 4.16 1a4vA1 LYS 58 HB2 0.06 -0.04 0.01 -0.04 1.87 1.87 1a4vA1 LYS 58 HB3 0.08 -0.03 0.02 -0.04 1.79 1.82 1a4vA1 LYS 58 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 1a4vA1 LYS 58 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 1a4vA1 LYS 58 HD2 0.04 0.02 -0.04 -0.04 1.69 1.66 1a4vA1 LYS 58 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1a4vA1 LYS 58 HE2 0.01 0.02 -0.03 -0.04 2.99 2.96 1a4vA1 LYS 58 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.86 1a4vA1 LEU 59 H 0.01 0.05 -0.20 -0.55 8.37 7.69 1a4vA1 LEU 59 HA -0.26 0.07 0.89 -0.75 4.35 4.31 1a4vA1 LEU 59 HB2 -0.26 0.06 -0.35 -0.04 1.64 1.04 1a4vA1 LEU 59 HB3 -0.71 -0.04 0.03 -0.04 1.64 0.89 1a4vA1 LEU 59 HG -1.61 -0.00 -0.10 -0.04 1.64 -0.11 1a4vA1 LEU 59 HD13 -0.39 0.00 0.06 -0.04 0.93 0.57 1a4vA1 LEU 59 HD23 -0.16 0.01 -0.04 -0.04 0.89 0.66 1a4vA1 TRP 60 H 0.06 0.31 0.24 -0.55 7.97 8.04 1a4vA1 TRP 60 HA 0.01 0.05 0.79 -0.75 4.62 4.71 1a4vA1 TRP 60 HB2 0.06 0.04 -0.04 -0.04 3.23 3.25 1a4vA1 TRP 60 HB3 0.00 0.02 -0.02 -0.04 3.23 3.19 1a4vA1 TRP 60 HD1 0.03 -0.09 0.18 -0.04 7.22 7.30 1a4vA1 TRP 60 HE1 0.05 0.06 0.02 -0.04 10.20 10.29 1a4vA1 TRP 60 HE3 -0.07 -0.05 -0.04 -0.04 7.59 7.39 1a4vA1 TRP 60 HZ2 -0.09 0.04 -0.00 -0.04 7.44 7.35 1a4vA1 TRP 60 HZ3 -0.08 0.07 -0.14 -0.04 7.13 6.94 1a4vA1 TRP 60 HH2 -0.09 0.05 0.00 -0.04 7.19 7.11 1a4vA1 CYS 61 H 0.21 0.27 0.12 -0.55 8.50 8.55 1a4vA1 CYS 61 HA 0.09 0.20 0.52 -0.75 4.58 4.64 1a4vA1 CYS 61 HB2 -0.09 0.02 -0.13 -0.04 2.97 2.73 1a4vA1 CYS 61 HB3 0.31 0.07 -0.25 -0.04 2.97 3.05 1a4vA1 LYS 62 H -0.05 0.55 0.31 -0.55 8.42 8.68 1a4vA1 LYS 62 HA -0.00 0.28 1.05 -0.75 4.32 4.90 1a4vA1 LYS 62 HB2 -0.02 0.07 -0.05 -0.04 1.87 1.83 1a4vA1 LYS 62 HB3 -0.05 -0.10 0.03 -0.04 1.79 1.64 1a4vA1 LYS 62 HG2 -0.03 -0.10 -0.30 -0.04 1.46 0.99 1a4vA1 LYS 62 HG3 -0.02 0.13 -0.01 -0.04 1.46 1.52 1a4vA1 LYS 62 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.59 1a4vA1 LYS 62 HD3 -0.02 0.10 -0.09 -0.04 1.68 1.63 1a4vA1 LYS 62 HE2 -0.02 0.05 -0.09 -0.04 2.99 2.89 1a4vA1 LYS 62 HE3 -0.03 -0.05 -0.13 -0.04 2.99 2.74 1a4vA1 SER 63 H 0.00 0.49 0.23 -0.55 8.46 8.64 1a4vA1 SER 63 HA -0.04 0.09 0.76 -0.75 4.49 4.54 1a4vA1 SER 63 HB2 -0.04 0.02 -0.10 -0.04 3.95 3.79 1a4vA1 SER 63 HB3 0.08 0.08 0.06 -0.04 3.93 4.11 1a4vA1 SER 64 H 0.00 0.17 0.12 -0.55 8.46 8.20 1a4vA1 SER 64 HA 0.00 0.14 0.38 -0.75 4.49 4.26 1a4vA1 SER 64 HB2 0.01 0.08 0.04 -0.04 3.95 4.03 1a4vA1 SER 64 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1a4vA1 GLN 65 H 0.05 -0.09 -0.45 -0.55 8.47 7.44 1a4vA1 GLN 65 HA 0.03 0.15 0.62 -0.75 4.36 4.41 1a4vA1 GLN 65 HB2 0.08 -0.05 0.02 -0.04 2.15 2.15 1a4vA1 GLN 65 HB3 0.09 -0.07 -0.04 -0.04 2.02 1.96 1a4vA1 GLN 65 HG2 0.04 0.09 -0.15 -0.04 2.40 2.35 1a4vA1 GLN 65 HG3 0.04 0.03 0.01 -0.04 2.39 2.42 1a4vA1 GLN 65 HE21 0.02 -0.01 -0.18 -0.04 6.97 6.75 1a4vA1 GLN 65 HE22 0.03 0.06 -0.07 -0.04 7.69 7.66 1a4vA1 VAL 66 H 0.04 0.14 -0.19 -0.55 8.24 7.68 1a4vA1 VAL 66 HA 0.02 0.23 0.84 -0.75 4.13 4.46 1a4vA1 VAL 66 HB 0.04 0.04 0.17 -0.04 2.12 2.33 1a4vA1 VAL 66 HG13 0.01 -0.04 0.03 -0.04 0.97 0.92 1a4vA1 VAL 66 HG23 0.05 -0.04 -0.12 -0.04 0.95 0.80 1a4vA1 PRO 67 HA -0.00 0.10 0.41 -0.51 4.44 4.44 1a4vA1 PRO 67 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 1a4vA1 PRO 67 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1a4vA1 PRO 67 HG2 -0.00 0.00 0.03 -0.04 2.03 2.02 1a4vA1 PRO 67 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1a4vA1 PRO 67 HD2 0.01 0.12 0.09 -0.04 3.68 3.86 1a4vA1 PRO 67 HD3 0.01 0.28 -0.23 -0.04 3.65 3.67 1a4vA1 GLN 68 H -0.01 0.08 -0.25 -0.55 8.47 7.75 1a4vA1 GLN 68 HA -0.02 0.18 0.62 -0.75 4.36 4.39 1a4vA1 GLN 68 HB2 -0.02 0.01 0.13 -0.04 2.15 2.24 1a4vA1 GLN 68 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 1a4vA1 GLN 68 HG2 -0.02 0.04 -0.13 -0.04 2.40 2.25 1a4vA1 GLN 68 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.33 1a4vA1 GLN 68 HE21 -0.00 0.02 0.04 -0.04 6.97 6.99 1a4vA1 GLN 68 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1a4vA1 SER 69 H -0.01 0.30 -0.43 -0.55 8.46 7.77 1a4vA1 SER 69 HA -0.05 0.07 0.30 -0.75 4.49 4.05 1a4vA1 SER 69 HB2 -0.00 0.19 0.20 -0.04 3.95 4.30 1a4vA1 SER 69 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.91 1a4vA1 ARG 70 H -0.12 0.14 0.23 -0.55 8.46 8.16 1a4vA1 ARG 70 HA -0.07 0.13 0.45 -0.75 4.34 4.09 1a4vA1 ARG 70 HB2 -0.22 -0.01 0.19 -0.04 1.90 1.82 1a4vA1 ARG 70 HB3 -0.14 -0.01 0.09 -0.04 1.80 1.71 1a4vA1 ARG 70 HG2 -0.08 0.04 0.07 -0.04 1.67 1.66 1a4vA1 ARG 70 HG3 -0.11 0.02 0.13 -0.04 1.67 1.67 1a4vA1 ARG 70 HD2 -0.15 -0.03 0.06 -0.04 3.22 3.06 1a4vA1 ARG 70 HD3 -0.13 -0.01 0.04 -0.04 3.22 3.09 1a4vA1 ASN 71 H -0.09 0.01 -0.48 -0.55 8.53 7.42 1a4vA1 ASN 71 HA -0.01 -0.13 -0.29 -0.75 4.76 3.58 1a4vA1 ASN 71 HB2 -0.02 0.07 -0.35 -0.04 2.88 2.54 1a4vA1 ASN 71 HB3 -0.02 0.21 -0.16 -0.04 2.79 2.77 1a4vA1 ASN 71 HD21 -0.02 -0.10 -0.16 -0.04 7.03 6.71 1a4vA1 ASN 71 HD22 -0.02 0.12 -0.11 -0.04 7.74 7.69 1a4vA1 ILE 72 H -0.14 0.42 0.09 -0.55 8.25 8.06 1a4vA1 ILE 72 HA -0.03 0.12 0.14 -0.75 4.18 3.66 1a4vA1 ILE 72 HB 0.06 -0.07 0.06 -0.04 1.89 1.91 1a4vA1 ILE 72 HG12 -0.53 0.36 0.07 -0.04 1.49 1.34 1a4vA1 ILE 72 HG13 -1.03 -0.07 -0.05 -0.04 1.21 0.03 1a4vA1 ILE 72 HG23 0.07 0.00 -0.03 -0.04 0.93 0.93 1a4vA1 ILE 72 HD13 -0.24 0.01 -0.05 -0.04 0.88 0.56 1a4vA1 CYS 73 H 0.20 0.43 -0.04 -0.55 8.50 8.54 1a4vA1 CYS 73 HA 0.14 0.17 0.51 -0.75 4.58 4.64 1a4vA1 CYS 73 HB2 0.29 0.13 0.08 -0.04 2.97 3.42 1a4vA1 CYS 73 HB3 0.21 -0.05 0.11 -0.04 2.97 3.19 1a4vA1 ASP 74 H 0.05 0.49 -0.52 -0.55 8.40 7.87 1a4vA1 ASP 74 HA 0.01 0.05 0.25 -0.75 4.63 4.19 1a4vA1 ASP 74 HB2 0.02 0.09 -0.04 -0.04 2.71 2.75 1a4vA1 ASP 74 HB3 0.02 0.01 0.13 -0.04 2.70 2.82 1a4vA1 ILE 75 H -0.00 0.18 -0.10 -0.55 8.25 7.78 1a4vA1 ILE 75 HA -0.06 0.07 0.62 -0.75 4.18 4.06 1a4vA1 ILE 75 HB -0.01 0.30 -0.35 -0.04 1.89 1.79 1a4vA1 ILE 75 HG12 -0.29 0.08 -0.02 -0.04 1.49 1.22 1a4vA1 ILE 75 HG13 -0.10 -0.03 0.12 -0.04 1.21 1.16 1a4vA1 ILE 75 HG23 -0.03 -0.05 -0.29 -0.04 0.93 0.53 1a4vA1 ILE 75 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.74 1a4vA1 SER 76 H -0.13 0.16 0.15 -0.55 8.46 8.09 1a4vA1 SER 76 HA -0.14 0.19 1.02 -0.75 4.49 4.81 1a4vA1 SER 76 HB2 -0.13 0.04 0.20 -0.04 3.95 4.02 1a4vA1 SER 76 HB3 -0.09 0.07 0.12 -0.04 3.93 3.99 1a4vA1 CYS 77 H -0.24 0.54 0.15 -0.55 8.50 8.41 1a4vA1 CYS 77 HA -0.55 0.11 0.19 -0.75 4.58 3.57 1a4vA1 CYS 77 HB2 -0.71 0.00 -0.04 -0.04 2.97 2.18 1a4vA1 CYS 77 HB3 -1.31 0.05 -0.04 -0.04 2.97 1.63 1a4vA1 ASP 78 H -0.25 0.10 -0.32 -0.55 8.40 7.39 1a4vA1 ASP 78 HA -0.13 0.12 0.30 -0.75 4.63 4.17 1a4vA1 ASP 78 HB2 -0.05 0.05 0.05 -0.04 2.71 2.72 1a4vA1 ASP 78 HB3 -0.10 0.00 0.06 -0.04 2.70 2.62 1a4vA1 LYS 79 H -0.29 0.40 -0.33 -0.55 8.42 7.65 1a4vA1 LYS 79 HA -0.05 0.04 0.48 -0.75 4.32 4.04 1a4vA1 LYS 79 HB2 -0.39 0.17 0.00 -0.04 1.87 1.62 1a4vA1 LYS 79 HB3 -0.08 -0.04 0.08 -0.04 1.79 1.71 1a4vA1 LYS 79 HG2 -0.12 -0.08 0.03 -0.04 1.46 1.25 1a4vA1 LYS 79 HG3 -0.12 0.01 0.07 -0.04 1.46 1.37 1a4vA1 LYS 79 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.68 1a4vA1 LYS 79 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.65 1a4vA1 LYS 79 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.90 1a4vA1 LYS 79 HE3 -0.03 0.03 0.04 -0.04 2.99 2.98 1a4vA1 PHE 80 H -0.12 0.45 -0.58 -0.55 8.34 7.53 1a4vA1 PHE 80 HA 0.09 0.11 0.78 -0.75 4.62 4.85 1a4vA1 PHE 80 HB2 0.10 0.17 -0.08 -0.04 3.15 3.31 1a4vA1 PHE 80 HB3 0.17 -0.02 -0.06 -0.04 3.06 3.11 1a4vA1 PHE 80 HD2 0.12 0.05 -0.18 -0.04 7.28 7.23 1a4vA1 PHE 80 HE2 0.08 -0.01 -0.33 -0.04 7.38 7.08 1a4vA1 PHE 80 HZ 0.05 0.06 -0.16 -0.04 7.32 7.22 1a4vA1 LEU 81 H 0.10 0.32 -0.21 -0.55 8.37 8.03 1a4vA1 LEU 81 HA 0.15 0.50 1.01 -0.75 4.35 5.25 1a4vA1 LEU 81 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 1a4vA1 LEU 81 HB3 0.09 -0.01 0.15 -0.04 1.64 1.83 1a4vA1 LEU 81 HG 0.15 -0.04 -0.11 -0.04 1.64 1.59 1a4vA1 LEU 81 HD13 0.16 -0.03 -0.04 -0.04 0.93 0.98 1a4vA1 LEU 81 HD23 0.27 0.05 -0.06 -0.04 0.89 1.12 1a4vA1 ASP 82 H 0.09 0.02 -0.13 -0.55 8.40 7.84 1a4vA1 ASP 82 HA 0.04 0.16 0.52 -0.75 4.63 4.59 1a4vA1 ASP 82 HB2 0.04 -0.11 0.17 -0.04 2.71 2.76 1a4vA1 ASP 82 HB3 0.03 0.04 0.08 -0.04 2.70 2.82 1a4vA1 ASP 83 H 0.04 0.09 0.12 -0.55 8.40 8.10 1a4vA1 ASP 83 HA 0.04 0.23 0.48 -0.75 4.63 4.63 1a4vA1 ASP 83 HB2 0.03 -0.05 0.06 -0.04 2.71 2.72 1a4vA1 ASP 83 HB3 0.03 -0.01 0.06 -0.04 2.70 2.74 1a4vA1 ASP 84 H 0.07 0.04 -0.18 -0.55 8.40 7.79 1a4vA1 ASP 84 HA 0.09 0.12 0.70 -0.75 4.63 4.78 1a4vA1 ASP 84 HB2 0.05 0.04 0.11 -0.04 2.71 2.87 1a4vA1 ASP 84 HB3 0.07 0.03 0.19 -0.04 2.70 2.95 1a4vA1 ILE 85 H 0.12 0.27 0.16 -0.55 8.25 8.25 1a4vA1 ILE 85 HA 0.16 0.18 0.71 -0.75 4.18 4.47 1a4vA1 ILE 85 HB 0.11 -0.06 0.12 -0.04 1.89 2.02 1a4vA1 ILE 85 HG12 0.05 0.03 0.08 -0.04 1.49 1.61 1a4vA1 ILE 85 HG13 0.02 -0.01 -0.12 -0.04 1.21 1.06 1a4vA1 ILE 85 HG23 0.21 0.06 -0.06 -0.04 0.93 1.10 1a4vA1 ILE 85 HD13 -0.26 0.01 -0.04 -0.04 0.88 0.55 1a4vA1 THR 86 H 0.08 0.08 -0.39 -0.55 8.28 7.51 1a4vA1 THR 86 HA 0.04 0.12 0.26 -0.75 4.39 4.06 1a4vA1 THR 86 HB 0.05 -0.02 0.07 -0.04 4.32 4.38 1a4vA1 THR 86 HG23 0.02 0.03 -0.08 -0.04 1.22 1.14 1a4vA1 ASP 87 H 0.10 0.17 -0.10 -0.55 8.40 8.03 1a4vA1 ASP 87 HA 0.08 0.11 0.60 -0.75 4.63 4.67 1a4vA1 ASP 87 HB2 0.15 0.06 0.06 -0.04 2.71 2.94 1a4vA1 ASP 87 HB3 0.08 0.01 0.08 -0.04 2.70 2.84 1a4vA1 ASP 88 H 0.19 0.13 -0.41 -0.55 8.40 7.76 1a4vA1 ASP 88 HA -0.21 0.05 0.30 -0.75 4.63 4.01 1a4vA1 ASP 88 HB2 0.26 0.14 0.10 -0.04 2.71 3.18 1a4vA1 ASP 88 HB3 0.32 -0.07 0.00 -0.04 2.70 2.91 1a4vA1 ILE 89 H 0.08 0.60 -0.14 -0.55 8.25 8.25 1a4vA1 ILE 89 HA -0.34 -0.00 0.48 -0.75 4.18 3.57 1a4vA1 ILE 89 HB -0.02 0.20 0.17 -0.04 1.89 2.20 1a4vA1 ILE 89 HG12 0.20 -0.05 -0.01 -0.04 1.49 1.59 1a4vA1 ILE 89 HG13 0.16 0.22 0.06 -0.04 1.21 1.61 1a4vA1 ILE 89 HG23 -0.13 -0.01 -0.08 -0.04 0.93 0.67 1a4vA1 ILE 89 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 1a4vA1 MET 90 H -0.03 0.43 -0.13 -0.55 8.47 8.19 1a4vA1 MET 90 HA -0.10 0.03 0.45 -0.75 4.52 4.14 1a4vA1 MET 90 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 1a4vA1 MET 90 HB3 0.02 0.07 0.17 -0.04 2.03 2.25 1a4vA1 MET 90 HG2 0.01 0.03 -0.24 -0.04 2.63 2.39 1a4vA1 MET 90 HG3 -0.01 -0.03 0.01 -0.04 2.56 2.50 1a4vA1 MET 90 HE3 0.07 0.00 0.02 -0.04 2.10 2.14 1a4vA1 CYS 91 H -0.05 0.46 -0.21 -0.55 8.50 8.14 1a4vA1 CYS 91 HA -0.02 0.08 0.47 -0.75 4.58 4.36 1a4vA1 CYS 91 HB2 0.20 0.07 0.06 -0.04 2.97 3.25 1a4vA1 CYS 91 HB3 -0.21 0.06 0.07 -0.04 2.97 2.85 1a4vA1 ALA 92 H -0.40 0.65 -0.08 -0.55 8.40 8.03 1a4vA1 ALA 92 HA -0.39 -0.01 0.59 -0.75 4.34 3.77 1a4vA1 ALA 92 HB3 -0.92 0.01 0.10 -0.04 1.41 0.57 1a4vA1 LYS 93 H -0.28 0.67 -0.19 -0.55 8.42 8.06 1a4vA1 LYS 93 HA -0.23 0.00 0.42 -0.75 4.32 3.76 1a4vA1 LYS 93 HB2 -0.21 0.16 0.11 -0.04 1.87 1.89 1a4vA1 LYS 93 HB3 -0.24 -0.05 -0.01 -0.04 1.79 1.45 1a4vA1 LYS 93 HG2 -1.20 -0.05 0.01 -0.04 1.46 0.18 1a4vA1 LYS 93 HG3 -0.44 0.07 0.02 -0.04 1.46 1.07 1a4vA1 LYS 93 HD2 -0.24 0.01 -0.07 -0.04 1.69 1.35 1a4vA1 LYS 93 HD3 -0.37 -0.02 -0.02 -0.04 1.68 1.23 1a4vA1 LYS 93 HE2 -0.54 -0.00 -0.03 -0.04 2.99 2.37 1a4vA1 LYS 93 HE3 -0.30 -0.02 -0.06 -0.04 2.99 2.56 1a4vA1 LYS 94 H -0.14 0.32 -0.41 -0.55 8.42 7.64 1a4vA1 LYS 94 HA 0.02 0.05 0.53 -0.75 4.32 4.17 1a4vA1 LYS 94 HB2 -0.01 0.13 0.18 -0.04 1.87 2.13 1a4vA1 LYS 94 HB3 -0.02 0.06 0.07 -0.04 1.79 1.86 1a4vA1 LYS 94 HG2 0.20 -0.05 -0.10 -0.04 1.46 1.47 1a4vA1 LYS 94 HG3 0.08 -0.03 0.05 -0.04 1.46 1.52 1a4vA1 LYS 94 HD2 0.13 -0.01 -0.13 -0.04 1.69 1.64 1a4vA1 LYS 94 HD3 0.09 0.02 -0.03 -0.04 1.68 1.71 1a4vA1 LYS 94 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1a4vA1 LYS 94 HE3 0.03 0.07 -0.04 -0.04 2.99 3.01 1a4vA1 ILE 95 H -0.39 0.52 -0.05 -0.55 8.25 7.78 1a4vA1 ILE 95 HA -0.75 0.01 0.54 -0.75 4.18 3.23 1a4vA1 ILE 95 HB -0.64 0.13 0.17 -0.04 1.89 1.51 1a4vA1 ILE 95 HG12 -2.99 -0.07 0.03 -0.04 1.49 -1.59 1a4vA1 ILE 95 HG13 -0.98 0.32 0.10 -0.04 1.21 0.61 1a4vA1 ILE 95 HG23 -1.15 0.00 -0.09 -0.04 0.93 -0.35 1a4vA1 ILE 95 HD13 -1.59 -0.03 -0.04 -0.04 0.88 -0.82 1a4vA1 LEU 96 H -0.10 0.61 -0.15 -0.55 8.37 8.18 1a4vA1 LEU 96 HA 0.05 -0.10 0.30 -0.75 4.35 3.85 1a4vA1 LEU 96 HB2 0.07 0.10 0.13 -0.04 1.64 1.90 1a4vA1 LEU 96 HB3 0.18 0.00 -0.12 -0.04 1.64 1.65 1a4vA1 LEU 96 HG 0.13 0.02 -0.05 -0.04 1.64 1.70 1a4vA1 LEU 96 HD13 0.24 -0.04 -0.11 -0.04 0.93 0.98 1a4vA1 LEU 96 HD23 -0.04 0.04 -0.12 -0.04 0.89 0.72 1a4vA1 ASP 97 H 0.05 0.36 -0.37 -0.55 8.40 7.89 1a4vA1 ASP 97 HA 0.04 0.00 0.42 -0.75 4.63 4.34 1a4vA1 ASP 97 HB2 0.06 0.09 0.12 -0.04 2.71 2.95 1a4vA1 ASP 97 HB3 0.05 -0.05 -0.07 -0.04 2.70 2.59 1a4vA1 ILE 98 H 0.05 0.33 -0.23 -0.55 8.25 7.85 1a4vA1 ILE 98 HA 0.07 0.19 0.96 -0.75 4.18 4.64 1a4vA1 ILE 98 HB 0.28 -0.01 0.17 -0.04 1.89 2.28 1a4vA1 ILE 98 HG12 0.09 -0.02 -0.08 -0.04 1.49 1.45 1a4vA1 ILE 98 HG13 0.11 0.12 0.02 -0.04 1.21 1.41 1a4vA1 ILE 98 HG23 0.13 -0.02 -0.08 -0.04 0.93 0.92 1a4vA1 ILE 98 HD13 0.20 -0.03 -0.03 -0.04 0.88 0.98 1a4vA1 LYS 99 H 0.06 0.44 0.17 -0.55 8.42 8.54 1a4vA1 LYS 99 HA 0.09 0.09 0.65 -0.75 4.32 4.40 1a4vA1 LYS 99 HB2 0.25 -0.06 0.04 -0.04 1.87 2.05 1a4vA1 LYS 99 HB3 0.02 0.10 0.20 -0.04 1.79 2.07 1a4vA1 LYS 99 HG2 0.16 -0.07 -0.06 -0.04 1.46 1.45 1a4vA1 LYS 99 HG3 0.04 0.07 -0.36 -0.04 1.46 1.17 1a4vA1 LYS 99 HD2 0.07 -0.02 -0.11 -0.04 1.69 1.58 1a4vA1 LYS 99 HD3 0.12 0.00 -0.01 -0.04 1.68 1.75 1a4vA1 LYS 99 HE2 0.15 -0.04 -0.05 -0.04 2.99 3.01 1a4vA1 LYS 99 HE3 0.07 0.02 -0.22 -0.04 2.99 2.83 1a4vA1 GLY 100 H -0.01 0.40 0.18 -0.55 8.43 8.46 1a4vA1 GLY 100 HA2 0.04 0.22 0.38 -0.51 4.01 4.15 1a4vA1 GLY 100 HA3 0.05 0.16 0.83 -0.51 4.01 4.54 1a4vA1 ILE 101 H 0.07 0.23 0.14 -0.55 8.25 8.14 1a4vA1 ILE 101 HA 0.35 0.07 0.37 -0.75 4.18 4.22 1a4vA1 ILE 101 HB -0.03 0.06 0.11 -0.04 1.89 1.98 1a4vA1 ILE 101 HG12 -0.76 0.02 -0.02 -0.04 1.49 0.68 1a4vA1 ILE 101 HG13 -0.42 -0.02 -0.02 -0.04 1.21 0.71 1a4vA1 ILE 101 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 1a4vA1 ILE 101 HD13 0.03 0.00 0.04 -0.04 0.88 0.91 1a4vA1 ASP 102 H 0.09 0.14 -0.39 -0.55 8.40 7.69 1a4vA1 ASP 102 HA 0.14 0.10 0.24 -0.75 4.63 4.35 1a4vA1 ASP 102 HB2 0.05 0.01 0.04 -0.04 2.71 2.77 1a4vA1 ASP 102 HB3 0.08 -0.02 0.01 -0.04 2.70 2.73 1a4vA1 TYR 103 H 0.02 0.33 -0.68 -0.55 8.29 7.40 1a4vA1 TYR 103 HA -0.22 0.04 0.51 -0.75 4.56 4.14 1a4vA1 TYR 103 HB2 -0.56 0.04 0.01 -0.04 3.06 2.51 1a4vA1 TYR 103 HB3 -1.31 0.02 -0.03 -0.04 2.98 1.62 1a4vA1 TYR 103 HD2 -1.70 0.02 -0.09 -0.04 7.15 5.33 1a4vA1 TYR 103 HE2 -0.16 0.10 0.00 -0.04 6.85 6.75 1a4vA1 TRP 104 H 0.19 0.43 -0.06 -0.55 7.97 7.98 1a4vA1 TRP 104 HA -0.14 0.15 0.81 -0.75 4.62 4.69 1a4vA1 TRP 104 HB2 0.05 0.06 0.17 -0.04 3.23 3.47 1a4vA1 TRP 104 HB3 0.03 -0.09 -0.02 -0.04 3.23 3.11 1a4vA1 TRP 104 HD1 0.06 0.00 -0.06 -0.04 7.22 7.18 1a4vA1 TRP 104 HE1 0.23 0.56 0.04 -0.04 10.20 10.98 1a4vA1 TRP 104 HE3 0.01 0.20 0.14 -0.04 7.59 7.91 1a4vA1 TRP 104 HZ2 -0.20 -0.03 -0.01 -0.04 7.44 7.16 1a4vA1 TRP 104 HZ3 -0.10 -0.03 -0.07 -0.04 7.13 6.89 1a4vA1 TRP 104 HH2 -0.34 0.02 0.01 -0.04 7.19 6.84 1a4vA1 LEU 105 H -0.00 0.26 0.06 -0.55 8.37 8.14 1a4vA1 LEU 105 HA 0.04 0.09 0.31 -0.75 4.35 4.04 1a4vA1 LEU 105 HB2 -0.03 0.08 0.10 -0.04 1.64 1.74 1a4vA1 LEU 105 HB3 0.01 0.00 0.07 -0.04 1.64 1.68 1a4vA1 LEU 105 HG -0.00 -0.01 -0.10 -0.04 1.64 1.49 1a4vA1 LEU 105 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1a4vA1 LEU 105 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1a4vA1 ALA 106 H 0.12 0.14 -0.22 -0.55 8.40 7.89 1a4vA1 ALA 106 HA -0.01 0.04 0.29 -0.75 4.34 3.91 1a4vA1 ALA 106 HB3 0.06 0.05 -0.00 -0.04 1.41 1.48 1a4vA1 HIS 107 H 0.22 0.38 -0.44 -0.55 8.41 8.02 1a4vA1 HIS 107 HA -0.00 0.06 0.34 -0.75 4.63 4.27 1a4vA1 HIS 107 HB2 0.10 0.00 0.06 -0.04 3.26 3.39 1a4vA1 HIS 107 HB3 0.11 0.07 0.03 -0.04 3.20 3.37 1a4vA1 HIS 107 HD2 -0.05 0.11 0.01 -0.04 6.97 7.00 1a4vA1 HIS 107 HE1 0.03 -0.00 -0.08 -0.04 7.75 7.66 1a4vA1 LYS 108 H 0.09 0.26 -0.08 -0.55 8.42 8.14 1a4vA1 LYS 108 HA -0.12 0.08 0.36 -0.75 4.32 3.89 1a4vA1 LYS 108 HB2 0.05 0.05 0.10 -0.04 1.87 2.03 1a4vA1 LYS 108 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 1a4vA1 LYS 108 HG2 0.06 0.01 -0.01 -0.04 1.46 1.49 1a4vA1 LYS 108 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 1a4vA1 LYS 108 HD2 0.18 -0.13 -0.26 -0.04 1.69 1.44 1a4vA1 LYS 108 HD3 0.21 0.01 -0.09 -0.04 1.68 1.77 1a4vA1 LYS 108 HE2 0.34 -0.03 -0.10 -0.04 2.99 3.15 1a4vA1 LYS 108 HE3 0.13 0.02 -0.05 -0.04 2.99 3.04 1a4vA1 ALA 109 H -0.03 0.21 -0.37 -0.55 8.40 7.67 1a4vA1 ALA 109 HA -0.03 0.11 0.42 -0.75 4.34 4.09 1a4vA1 ALA 109 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.35 1a4vA1 LEU 110 H -0.09 0.39 -0.05 -0.55 8.37 8.08 1a4vA1 LEU 110 HA -0.03 0.19 0.95 -0.75 4.35 4.71 1a4vA1 LEU 110 HB2 -0.28 0.07 -0.03 -0.04 1.64 1.36 1a4vA1 LEU 110 HB3 -0.10 -0.03 0.07 -0.04 1.64 1.54 1a4vA1 LEU 110 HG -0.13 -0.12 -0.47 -0.04 1.64 0.88 1a4vA1 LEU 110 HD13 -0.44 -0.01 -0.05 -0.04 0.93 0.39 1a4vA1 LEU 110 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.78 1a4vA1 CYS 111 H -0.13 0.36 0.03 -0.55 8.50 8.21 1a4vA1 CYS 111 HA 0.00 0.22 1.01 -0.75 4.58 5.06 1a4vA1 CYS 111 HB2 -0.15 0.04 0.20 -0.04 2.97 3.02 1a4vA1 CYS 111 HB3 -0.10 -0.08 0.23 -0.04 2.97 2.98 1a4vA1 THR 112 H -0.06 0.16 -0.17 -0.55 8.28 7.65 1a4vA1 THR 112 HA -0.08 0.18 0.92 -0.75 4.39 4.67 1a4vA1 THR 112 HB -0.04 -0.04 0.16 -0.04 4.32 4.36 1a4vA1 THR 112 HG23 -0.19 0.04 -0.09 -0.04 1.22 0.93 1a4vA1 GLU 113 H 0.04 0.36 -0.06 -0.55 8.60 8.40 1a4vA1 GLU 113 HA 0.04 0.05 0.46 -0.75 4.29 4.10 1a4vA1 GLU 113 HB2 0.02 0.00 -0.27 -0.04 2.09 1.81 1a4vA1 GLU 113 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 1a4vA1 GLU 113 HG2 0.01 0.12 -0.00 -0.04 2.34 2.43 1a4vA1 GLU 113 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1a4vA1 LYS 114 H 0.05 0.16 0.13 -0.55 8.42 8.20 1a4vA1 LYS 114 HA 0.04 -0.02 0.30 -0.75 4.32 3.87 1a4vA1 LYS 114 HB2 0.11 0.25 -0.04 -0.04 1.87 2.14 1a4vA1 LYS 114 HB3 0.03 -0.02 0.22 -0.04 1.79 1.98 1a4vA1 LYS 114 HG2 0.02 -0.02 0.05 -0.04 1.46 1.46 1a4vA1 LYS 114 HG3 0.04 -0.04 -0.08 -0.04 1.46 1.33 1a4vA1 LYS 114 HD2 0.04 0.05 -0.00 -0.04 1.69 1.74 1a4vA1 LYS 114 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1a4vA1 LYS 114 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1a4vA1 LYS 114 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1a4vA1 LEU 115 H 0.11 0.06 -0.29 -0.55 8.37 7.70 1a4vA1 LEU 115 HA 0.50 0.22 0.10 -0.75 4.35 4.41 1a4vA1 LEU 115 HB2 0.12 -0.02 -0.07 -0.04 1.64 1.63 1a4vA1 LEU 115 HB3 0.17 -0.01 -0.11 -0.04 1.64 1.65 1a4vA1 LEU 115 HG 0.14 -0.09 -0.19 -0.04 1.64 1.46 1a4vA1 LEU 115 HD13 0.20 0.10 -0.22 -0.04 0.93 0.96 1a4vA1 LEU 115 HD23 0.08 0.02 -0.21 -0.04 0.89 0.74 1a4vA1 GLU 116 H 0.03 0.06 -0.33 -0.55 8.60 7.81 1a4vA1 GLU 116 HA 0.02 0.07 0.27 -0.75 4.29 3.90 1a4vA1 GLU 116 HB2 -0.05 0.06 -0.02 -0.04 2.09 2.04 1a4vA1 GLU 116 HB3 -0.02 0.05 0.05 -0.04 1.99 2.04 1a4vA1 GLU 116 HG2 -0.01 0.07 0.00 -0.04 2.34 2.36 1a4vA1 GLU 116 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 1a4vA1 GLN 117 H -0.19 0.20 -0.21 -0.55 8.47 7.73 1a4vA1 GLN 117 HA -0.24 0.08 0.37 -0.75 4.36 3.82 1a4vA1 GLN 117 HB2 -0.58 -0.00 0.06 -0.04 2.15 1.59 1a4vA1 GLN 117 HB3 -0.34 -0.04 0.09 -0.04 2.02 1.69 1a4vA1 GLN 117 HG2 -0.65 0.17 0.04 -0.04 2.40 1.92 1a4vA1 GLN 117 HG3 -2.12 0.01 -0.31 -0.04 2.39 -0.07 1a4vA1 GLN 117 HE21 0.04 -0.04 0.03 -0.04 6.97 6.96 1a4vA1 GLN 117 HE22 0.08 0.18 0.06 -0.04 7.69 7.98 1a4vA1 TRP 118 H -0.08 0.38 -0.43 -0.55 7.97 7.29 1a4vA1 TRP 118 HA -0.04 0.11 0.65 -0.75 4.62 4.58 1a4vA1 TRP 118 HB2 0.00 0.05 0.05 -0.04 3.23 3.30 1a4vA1 TRP 118 HB3 -0.00 -0.07 0.20 -0.04 3.23 3.31 1a4vA1 TRP 118 HD1 0.02 -0.08 -0.06 -0.04 7.22 7.06 1a4vA1 TRP 118 HE1 0.06 0.12 -0.04 -0.04 10.20 10.30 1a4vA1 TRP 118 HE3 -0.05 -0.02 -0.09 -0.04 7.59 7.39 1a4vA1 TRP 118 HZ2 0.17 0.04 -0.03 -0.04 7.44 7.59 1a4vA1 TRP 118 HZ3 -0.62 -0.03 -0.06 -0.04 7.13 6.37 1a4vA1 TRP 118 HH2 -0.65 0.00 -0.04 -0.04 7.19 6.46 1a4vA1 LEU 119 H 0.00 0.34 -0.50 -0.55 8.37 7.66 1a4vA1 LEU 119 HA 0.06 0.04 0.75 -0.75 4.35 4.44 1a4vA1 LEU 119 HB2 0.02 0.15 0.11 -0.04 1.64 1.88 1a4vA1 LEU 119 HB3 -0.00 0.03 -0.07 -0.04 1.64 1.55 1a4vA1 LEU 119 HG 0.02 -0.06 0.08 -0.04 1.64 1.64 1a4vA1 LEU 119 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.86 1a4vA1 LEU 119 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 1a4vA1 CYS 120 H 0.01 0.09 0.09 -0.55 8.50 8.15 1a4vA1 CYS 120 HA -0.01 0.10 0.59 -0.75 4.58 4.51 1a4vA1 CYS 120 HB2 -0.02 0.01 -0.04 -0.04 2.97 2.87 1a4vA1 CYS 120 HB3 -0.02 0.02 0.07 -0.04 2.97 3.00 1a4vA1 GLU 121 H -0.02 0.04 0.10 -0.55 8.60 8.17 1a4vA1 GLU 121 HA -0.02 0.12 0.34 -0.75 4.29 3.98 1a4vA1 GLU 121 HB2 -0.03 0.03 0.17 -0.04 2.09 2.22 1a4vA1 GLU 121 HB3 -0.02 -0.22 0.24 -0.04 1.99 1.95 1a4vA1 GLU 121 HG2 -0.02 0.00 0.05 -0.04 2.34 2.33 1a4vA1 GLU 121 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.29 1a4vA1 LYS 122 H -0.01 0.23 0.07 -0.55 8.42 8.14 1a4vA1 LYS 122 HA -0.01 0.01 0.38 -0.75 4.32 3.95 1a4vA1 LYS 122 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 1a4vA1 LYS 122 HB3 -0.01 0.20 0.00 -0.04 1.79 1.94 1a4vA1 LYS 122 HG2 -0.01 -0.09 -0.09 -0.04 1.46 1.23 1a4vA1 LYS 122 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.40 1a4vA1 LYS 122 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.63 1a4vA1 LYS 122 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1a4vA1 LYS 122 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1a4vA1 LYS 122 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1a4vA1 LEU 123 H -0.01 0.12 0.00 -0.55 8.37 7.94 1a4vA1 LEU 123 HA -0.01 0.20 0.49 -0.75 4.35 4.28 1a4vA1 LEU 123 HB2 -0.01 -0.06 -0.06 -0.04 1.64 1.47 1a4vA1 LEU 123 HB3 -0.01 0.05 0.05 -0.04 1.64 1.70 1a4vA1 LEU 123 HG -0.00 0.05 0.04 -0.04 1.64 1.69 1a4vA1 LEU 123 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1a4vA1 LEU 123 HD23 0.00 0.01 0.00 -0.04 0.89 0.87