============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 18 0.840 166.666 1.955 -8.085 -99.200 -91.000 PHE 21 1.000 161.472 1.430 -3.916 -99.200 -91.000 PHE 37 1.000 159.935 4.647 -2.537 -99.200 -91.000 PHE 41 1.000 163.448 6.186 -6.877 -99.200 -91.000 PHE 49 1.000 176.772 1.455 0.783 -99.200 -91.000 TRP 56 1.040 170.561 -0.588 13.325 -99.200 -91.000 TRP6 56 1.020 168.872 -0.709 11.679 -99.200 -91.000 TYR 69 0.840 175.403 -6.801 9.044 -99.200 -91.000 TRP 73 1.040 168.634 5.100 5.139 -99.200 -91.000 TRP6 73 1.020 168.459 7.101 6.373 -99.200 -91.000 PHE 87 1.000 158.516 7.305 0.640 -99.200 -91.000 PHE 90 1.000 165.939 -1.183 0.537 -99.200 -91.000 HIS 94 0.900 179.444 -5.119 3.387 -99.200 -91.000 PHE 101 1.000 167.407 -9.425 0.664 -99.200 -91.000 HIS 102 0.900 168.627 -7.116 7.793 -99.200 -91.000 TRP 105 1.040 159.117 -2.237 3.634 -99.200 -91.000 TRP6 105 1.020 159.821 -1.413 1.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nnvA4 MET 1 H 0.00 0.00 0.06 -0.55 8.47 7.98 1nnvA4 MET 1 HA 0.00 -0.04 0.18 -0.75 4.52 3.91 1nnvA4 MET 1 HB2 0.00 0.00 0.06 -0.04 2.15 2.18 1nnvA4 MET 1 HB3 0.00 0.00 0.13 -0.04 2.03 2.13 1nnvA4 MET 1 HG2 0.00 -0.00 -0.01 -0.04 2.63 2.58 1nnvA4 MET 1 HG3 0.00 -0.02 -0.07 -0.04 2.56 2.44 1nnvA4 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1nnvA4 THR 2 H 0.00 0.13 0.10 -0.55 8.28 7.96 1nnvA4 THR 2 HA 0.00 0.23 0.84 -0.75 4.39 4.71 1nnvA4 THR 2 HB -0.00 -0.00 -0.09 -0.04 4.32 4.19 1nnvA4 THR 2 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.10 1nnvA4 THR 3 H 0.00 0.08 -0.00 -0.55 8.28 7.81 1nnvA4 THR 3 HA 0.00 0.04 0.39 -0.75 4.39 4.07 1nnvA4 THR 3 HB -0.00 0.26 0.02 -0.04 4.32 4.56 1nnvA4 THR 3 HG23 0.00 -0.03 -0.22 -0.04 1.22 0.93 1nnvA4 GLU 4 H 0.01 0.14 0.10 -0.55 8.60 8.30 1nnvA4 GLU 4 HA 0.01 0.13 0.67 -0.75 4.29 4.35 1nnvA4 GLU 4 HB2 0.01 -0.03 0.17 -0.04 2.09 2.21 1nnvA4 GLU 4 HB3 0.01 0.04 0.02 -0.04 1.99 2.03 1nnvA4 GLU 4 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.21 1nnvA4 GLU 4 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1nnvA4 ILE 5 H 0.01 0.07 0.11 -0.55 8.25 7.90 1nnvA4 ILE 5 HA 0.02 0.15 0.95 -0.75 4.18 4.55 1nnvA4 ILE 5 HB 0.03 0.01 0.12 -0.04 1.89 2.00 1nnvA4 ILE 5 HG12 0.04 0.06 -0.04 -0.04 1.49 1.50 1nnvA4 ILE 5 HG13 0.02 -0.21 -0.13 -0.04 1.21 0.86 1nnvA4 ILE 5 HG23 0.05 0.06 0.05 -0.04 0.93 1.06 1nnvA4 ILE 5 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 1nnvA4 LYS 6 H 0.02 0.12 0.06 -0.55 8.42 8.07 1nnvA4 LYS 6 HA -0.01 0.13 0.59 -0.75 4.32 4.28 1nnvA4 LYS 6 HB2 0.01 -0.00 0.04 -0.04 1.87 1.87 1nnvA4 LYS 6 HB3 0.00 0.08 0.08 -0.04 1.79 1.91 1nnvA4 LYS 6 HG2 0.00 0.00 -0.13 -0.04 1.46 1.29 1nnvA4 LYS 6 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1nnvA4 LYS 6 HD2 -0.02 -0.04 0.11 -0.04 1.69 1.70 1nnvA4 LYS 6 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 1nnvA4 LYS 6 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1nnvA4 LYS 6 HE3 -0.01 0.06 0.04 -0.04 2.99 3.04 1nnvA4 LYS 7 H -0.03 0.15 0.13 -0.55 8.42 8.11 1nnvA4 LYS 7 HA -0.21 0.21 0.73 -0.75 4.32 4.30 1nnvA4 LYS 7 HB2 -0.09 -0.03 -0.05 -0.04 1.87 1.65 1nnvA4 LYS 7 HB3 -0.19 -0.02 0.09 -0.04 1.79 1.63 1nnvA4 LYS 7 HG2 -0.19 0.20 -0.02 -0.04 1.46 1.40 1nnvA4 LYS 7 HG3 -0.08 0.00 -0.21 -0.04 1.46 1.14 1nnvA4 LYS 7 HD2 -0.17 -0.03 0.01 -0.04 1.69 1.45 1nnvA4 LYS 7 HD3 -0.16 0.06 -0.01 -0.04 1.68 1.53 1nnvA4 LYS 7 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.91 1nnvA4 LYS 7 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.83 1nnvA4 LEU 8 H -0.23 0.20 0.11 -0.55 8.37 7.90 1nnvA4 LEU 8 HA 0.00 0.17 0.92 -0.75 4.35 4.69 1nnvA4 LEU 8 HB2 0.28 -0.00 0.04 -0.04 1.64 1.92 1nnvA4 LEU 8 HB3 0.06 0.03 -0.10 -0.04 1.64 1.60 1nnvA4 LEU 8 HG 0.15 0.04 -0.12 -0.04 1.64 1.67 1nnvA4 LEU 8 HD13 0.15 0.00 -0.10 -0.04 0.93 0.94 1nnvA4 LEU 8 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1nnvA4 ASP 9 H -0.04 0.14 0.12 -0.55 8.40 8.08 1nnvA4 ASP 9 HA -0.10 0.21 0.49 -0.75 4.63 4.48 1nnvA4 ASP 9 HB2 -0.04 0.01 0.15 -0.04 2.71 2.79 1nnvA4 ASP 9 HB3 -0.06 -0.13 0.03 -0.04 2.70 2.50 1nnvA4 PRO 10 HA -0.42 0.15 0.39 -0.51 4.44 4.05 1nnvA4 PRO 10 HB2 -0.09 -0.05 0.17 -0.04 2.28 2.26 1nnvA4 PRO 10 HB3 -0.15 0.10 0.12 -0.04 2.02 2.05 1nnvA4 PRO 10 HG2 -0.09 0.08 0.13 -0.04 2.03 2.11 1nnvA4 PRO 10 HG3 -0.15 0.12 0.14 -0.04 2.03 2.09 1nnvA4 PRO 10 HD2 -0.09 0.08 0.23 -0.04 3.68 3.86 1nnvA4 PRO 10 HD3 -0.12 0.23 0.26 -0.04 3.65 3.97 1nnvA4 ASP 11 H -0.07 0.19 -0.01 -0.55 8.40 7.95 1nnvA4 ASP 11 HA -0.03 0.12 0.45 -0.75 4.63 4.42 1nnvA4 ASP 11 HB2 -0.04 0.00 0.12 -0.04 2.71 2.75 1nnvA4 ASP 11 HB3 -0.03 0.06 -0.06 -0.04 2.70 2.62 1nnvA4 THR 12 H -0.06 0.00 -0.62 -0.55 8.28 7.05 1nnvA4 THR 12 HA -0.01 0.12 0.49 -0.75 4.39 4.24 1nnvA4 THR 12 HB -0.03 -0.01 0.13 -0.04 4.32 4.37 1nnvA4 THR 12 HG23 0.00 0.02 -0.07 -0.04 1.22 1.14 1nnvA4 ALA 13 H -0.06 0.86 -0.05 -0.55 8.40 8.60 1nnvA4 ALA 13 HA 0.10 0.04 0.33 -0.75 4.34 4.06 1nnvA4 ALA 13 HB3 0.07 0.04 -0.05 -0.04 1.41 1.44 1nnvA4 ILE 14 H 0.03 0.27 -0.47 -0.55 8.25 7.54 1nnvA4 ILE 14 HA 0.16 0.08 0.50 -0.75 4.18 4.16 1nnvA4 ILE 14 HB 0.05 0.02 0.13 -0.04 1.89 2.05 1nnvA4 ILE 14 HG12 0.20 -0.07 -0.07 -0.04 1.49 1.51 1nnvA4 ILE 14 HG13 0.08 0.15 0.06 -0.04 1.21 1.47 1nnvA4 ILE 14 HG23 0.15 0.00 -0.14 -0.04 0.93 0.91 1nnvA4 ILE 14 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 1nnvA4 ASP 15 H 0.03 0.52 0.00 -0.55 8.40 8.40 1nnvA4 ASP 15 HA 0.02 0.01 0.33 -0.75 4.63 4.24 1nnvA4 ASP 15 HB2 0.00 0.12 0.23 -0.04 2.71 3.02 1nnvA4 ASP 15 HB3 -0.00 -0.00 -0.03 -0.04 2.70 2.63 1nnvA4 ILE 16 H 0.03 0.37 -0.53 -0.55 8.25 7.58 1nnvA4 ILE 16 HA -0.00 0.06 0.42 -0.75 4.18 3.91 1nnvA4 ILE 16 HB -0.04 -0.01 -0.08 -0.04 1.89 1.71 1nnvA4 ILE 16 HG12 0.03 0.09 0.02 -0.04 1.49 1.59 1nnvA4 ILE 16 HG13 0.05 -0.10 -0.18 -0.04 1.21 0.93 1nnvA4 ILE 16 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.87 1nnvA4 ILE 16 HD13 0.05 0.02 -0.06 -0.04 0.88 0.84 1nnvA4 ALA 17 H 0.04 0.31 -0.24 -0.55 8.40 7.97 1nnvA4 ALA 17 HA -0.03 0.04 0.37 -0.75 4.34 3.96 1nnvA4 ALA 17 HB3 -0.12 0.01 0.06 -0.04 1.41 1.32 1nnvA4 TYR 18 H 0.12 0.88 -0.10 -0.55 8.29 8.64 1nnvA4 TYR 18 HA 0.03 -0.00 0.31 -0.75 4.56 4.14 1nnvA4 TYR 18 HB2 0.03 0.03 -0.04 -0.04 3.06 3.04 1nnvA4 TYR 18 HB3 0.01 0.11 0.00 -0.04 2.98 3.05 1nnvA4 TYR 18 HD2 0.07 -0.01 -0.13 -0.04 7.15 7.04 1nnvA4 TYR 18 HE2 0.19 -0.02 -0.05 -0.04 6.85 6.93 1nnvA4 ASP 19 H 0.12 0.44 -0.36 -0.55 8.40 8.05 1nnvA4 ASP 19 HA 0.07 0.01 0.36 -0.75 4.63 4.31 1nnvA4 ASP 19 HB2 0.04 0.16 0.16 -0.04 2.71 3.03 1nnvA4 ASP 19 HB3 0.00 0.05 -0.04 -0.04 2.70 2.67 1nnvA4 ILE 20 H 0.03 0.35 -0.55 -0.55 8.25 7.54 1nnvA4 ILE 20 HA 0.13 0.04 0.49 -0.75 4.18 4.08 1nnvA4 ILE 20 HB 0.27 0.18 0.14 -0.04 1.89 2.43 1nnvA4 ILE 20 HG12 -0.42 -0.05 -0.03 -0.04 1.49 0.94 1nnvA4 ILE 20 HG13 -0.11 0.25 0.05 -0.04 1.21 1.37 1nnvA4 ILE 20 HG23 0.52 -0.03 -0.09 -0.04 0.93 1.28 1nnvA4 ILE 20 HD13 -0.19 -0.04 -0.15 -0.04 0.88 0.46 1nnvA4 PHE 21 H 0.15 0.47 -0.16 -0.55 8.34 8.24 1nnvA4 PHE 21 HA 0.54 -0.01 0.45 -0.75 4.62 4.85 1nnvA4 PHE 21 HB2 -0.05 -0.04 0.02 -0.04 3.15 3.04 1nnvA4 PHE 21 HB3 -0.27 0.18 0.17 -0.04 3.06 3.10 1nnvA4 PHE 21 HD2 -0.03 -0.05 0.00 -0.04 7.28 7.16 1nnvA4 PHE 21 HE2 -0.46 -0.02 -0.07 -0.04 7.38 6.79 1nnvA4 PHE 21 HZ -2.60 0.01 -0.10 -0.04 7.32 4.59 1nnvA4 LEU 22 H -0.16 0.45 -0.06 -0.55 8.37 8.06 1nnvA4 LEU 22 HA -0.59 0.05 0.36 -0.75 4.35 3.41 1nnvA4 LEU 22 HB2 -0.14 0.05 0.03 -0.04 1.64 1.54 1nnvA4 LEU 22 HB3 -0.21 0.00 0.03 -0.04 1.64 1.42 1nnvA4 LEU 22 HG -0.38 -0.00 -0.01 -0.04 1.64 1.21 1nnvA4 LEU 22 HD13 -1.10 0.02 -0.09 -0.04 0.93 -0.29 1nnvA4 LEU 22 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.76 1nnvA4 GLU 23 H 0.05 0.05 -0.77 -0.55 8.60 7.38 1nnvA4 GLU 23 HA -0.00 0.13 0.71 -0.75 4.29 4.37 1nnvA4 GLU 23 HB2 0.03 -0.06 0.04 -0.04 2.09 2.06 1nnvA4 GLU 23 HB3 0.08 0.17 0.24 -0.04 1.99 2.44 1nnvA4 GLU 23 HG2 0.10 -0.07 -0.05 -0.04 2.34 2.27 1nnvA4 GLU 23 HG3 0.16 0.03 -0.30 -0.04 2.34 2.18 1nnvA4 MET 24 H 0.26 0.60 0.08 -0.55 8.47 8.86 1nnvA4 MET 24 HA 0.19 0.05 0.50 -0.75 4.52 4.51 1nnvA4 MET 24 HB2 0.55 0.26 0.20 -0.04 2.15 3.12 1nnvA4 MET 24 HB3 0.66 -0.13 -0.05 -0.04 2.03 2.47 1nnvA4 MET 24 HG2 0.28 0.00 0.02 -0.04 2.63 2.89 1nnvA4 MET 24 HG3 0.39 0.00 0.04 -0.04 2.56 2.95 1nnvA4 MET 24 HE3 0.42 -0.01 -0.03 -0.04 2.10 2.45 1nnvA4 ALA 25 H 0.37 0.36 -0.00 -0.55 8.40 8.58 1nnvA4 ALA 25 HA -0.77 -0.22 0.34 -0.75 4.34 2.93 1nnvA4 ALA 25 HB3 0.12 -0.02 0.07 -0.04 1.41 1.54 1nnvA4 GLY 26 H -0.40 -0.01 0.15 -0.55 8.43 7.62 1nnvA4 GLY 26 HA2 -0.18 -0.02 0.28 -0.51 4.01 3.58 1nnvA4 GLY 26 HA3 -0.15 0.18 0.48 -0.51 4.01 4.01 1nnvA4 GLU 27 H -0.36 -0.33 0.03 -0.55 8.60 7.40 1nnvA4 GLU 27 HA -0.11 0.14 0.65 -0.75 4.29 4.21 1nnvA4 GLU 27 HB2 -0.10 0.23 -0.06 -0.04 2.09 2.11 1nnvA4 GLU 27 HB3 -0.06 -0.08 -0.02 -0.04 1.99 1.79 1nnvA4 GLU 27 HG2 -0.07 0.23 -0.38 -0.04 2.34 2.07 1nnvA4 GLU 27 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.21 1nnvA4 ASN 28 H -0.51 -0.20 0.18 -0.55 8.53 7.45 1nnvA4 ASN 28 HA -0.14 0.26 0.92 -0.75 4.76 5.04 1nnvA4 ASN 28 HB2 -0.11 0.03 -0.05 -0.04 2.88 2.71 1nnvA4 ASN 28 HB3 -0.34 -0.04 -0.04 -0.04 2.79 2.34 1nnvA4 ASN 28 HD21 0.33 -0.00 0.01 -0.04 7.03 7.32 1nnvA4 ASN 28 HD22 0.13 0.01 0.02 -0.04 7.74 7.86 1nnvA4 LEU 29 H -1.12 -0.14 0.15 -0.55 8.37 6.72 1nnvA4 LEU 29 HA -0.13 0.07 0.42 -0.75 4.35 3.95 1nnvA4 LEU 29 HB2 -1.57 0.00 0.15 -0.04 1.64 0.18 1nnvA4 LEU 29 HB3 -0.47 -0.06 0.05 -0.04 1.64 1.12 1nnvA4 LEU 29 HG 0.32 -0.02 0.12 -0.04 1.64 2.03 1nnvA4 LEU 29 HD13 0.41 0.02 -0.05 -0.04 0.93 1.26 1nnvA4 LEU 29 HD23 -0.09 -0.04 -0.23 -0.04 0.89 0.49 1nnvA4 ASP 30 H 0.00 0.14 0.17 -0.55 8.40 8.17 1nnvA4 ASP 30 HA -0.04 0.20 0.40 -0.75 4.63 4.43 1nnvA4 ASP 30 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 1nnvA4 ASP 30 HB3 -0.00 -0.18 -0.00 -0.04 2.70 2.47 1nnvA4 PRO 31 HA -0.06 0.13 0.34 -0.51 4.44 4.35 1nnvA4 PRO 31 HB2 -0.02 -0.05 0.10 -0.04 2.28 2.26 1nnvA4 PRO 31 HB3 -0.03 0.08 0.07 -0.04 2.02 2.11 1nnvA4 PRO 31 HG2 -0.03 0.05 0.09 -0.04 2.03 2.10 1nnvA4 PRO 31 HG3 -0.04 0.13 0.08 -0.04 2.03 2.15 1nnvA4 PRO 31 HD2 -0.03 0.04 0.21 -0.04 3.68 3.86 1nnvA4 PRO 31 HD3 -0.05 0.28 0.19 -0.04 3.65 4.03 1nnvA4 ALA 32 H -0.01 0.16 -0.12 -0.55 8.40 7.87 1nnvA4 ALA 32 HA 0.00 0.09 0.38 -0.75 4.34 4.06 1nnvA4 ALA 32 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1nnvA4 ASP 33 H -0.02 0.08 -0.20 -0.55 8.40 7.71 1nnvA4 ASP 33 HA -0.05 0.02 0.30 -0.75 4.63 4.15 1nnvA4 ASP 33 HB2 -0.09 0.08 0.07 -0.04 2.71 2.72 1nnvA4 ASP 33 HB3 -0.66 0.03 0.01 -0.04 2.70 2.04 1nnvA4 ILE 34 H -0.08 0.33 -0.69 -0.55 8.25 7.26 1nnvA4 ILE 34 HA 0.07 0.01 0.41 -0.75 4.18 3.92 1nnvA4 ILE 34 HB -0.04 0.25 0.17 -0.04 1.89 2.23 1nnvA4 ILE 34 HG12 -0.07 -0.10 -0.07 -0.04 1.49 1.21 1nnvA4 ILE 34 HG13 -0.10 0.27 -0.25 -0.04 1.21 1.09 1nnvA4 ILE 34 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.74 1nnvA4 ILE 34 HD13 -0.14 0.03 -0.11 -0.04 0.88 0.62 1nnvA4 LEU 35 H -0.00 0.53 0.05 -0.55 8.37 8.40 1nnvA4 LEU 35 HA 0.04 0.01 0.35 -0.75 4.35 3.99 1nnvA4 LEU 35 HB2 0.02 -0.00 0.16 -0.04 1.64 1.77 1nnvA4 LEU 35 HB3 0.03 0.08 0.22 -0.04 1.64 1.93 1nnvA4 LEU 35 HG 0.04 -0.02 -0.10 -0.04 1.64 1.53 1nnvA4 LEU 35 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1nnvA4 LEU 35 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 1nnvA4 LEU 36 H 0.07 0.37 -0.16 -0.55 8.37 8.10 1nnvA4 LEU 36 HA 0.12 0.02 0.30 -0.75 4.35 4.04 1nnvA4 LEU 36 HB2 0.23 0.07 0.05 -0.04 1.64 1.95 1nnvA4 LEU 36 HB3 0.22 -0.01 -0.09 -0.04 1.64 1.73 1nnvA4 LEU 36 HG 0.09 -0.02 -0.02 -0.04 1.64 1.65 1nnvA4 LEU 36 HD13 0.15 -0.01 -0.07 -0.04 0.93 0.95 1nnvA4 LEU 36 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 1nnvA4 PHE 37 H 0.13 0.38 -0.29 -0.55 8.34 8.01 1nnvA4 PHE 37 HA 0.38 -0.04 0.27 -0.75 4.62 4.48 1nnvA4 PHE 37 HB2 -0.18 0.21 0.28 -0.04 3.15 3.43 1nnvA4 PHE 37 HB3 0.16 0.01 0.02 -0.04 3.06 3.21 1nnvA4 PHE 37 HD2 0.25 -0.02 -0.02 -0.04 7.28 7.45 1nnvA4 PHE 37 HE2 0.28 -0.00 -0.06 -0.04 7.38 7.56 1nnvA4 PHE 37 HZ -0.48 0.03 -0.13 -0.04 7.32 6.70 1nnvA4 ASN 38 H 0.21 0.65 -0.11 -0.55 8.53 8.74 1nnvA4 ASN 38 HA 0.11 0.09 0.59 -0.75 4.76 4.80 1nnvA4 ASN 38 HB2 0.03 -0.03 -0.03 -0.04 2.88 2.80 1nnvA4 ASN 38 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 1nnvA4 ASN 38 HD21 -0.01 -0.05 -0.07 -0.04 7.03 6.86 1nnvA4 ASN 38 HD22 0.01 -0.14 -0.33 -0.04 7.74 7.24 1nnvA4 LEU 39 H 0.13 0.70 0.06 -0.55 8.37 8.71 1nnvA4 LEU 39 HA 0.08 0.02 0.50 -0.75 4.35 4.19 1nnvA4 LEU 39 HB2 0.06 -0.09 0.12 -0.04 1.64 1.69 1nnvA4 LEU 39 HB3 0.07 0.11 0.13 -0.04 1.64 1.92 1nnvA4 LEU 39 HG 0.11 0.14 -0.20 -0.04 1.64 1.64 1nnvA4 LEU 39 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 1nnvA4 LEU 39 HD23 0.07 -0.03 -0.32 -0.04 0.89 0.57 1nnvA4 GLN 40 H 0.22 0.26 -0.77 -0.55 8.47 7.64 1nnvA4 GLN 40 HA 0.15 0.09 0.80 -0.75 4.36 4.65 1nnvA4 GLN 40 HB2 0.23 0.14 0.05 -0.04 2.15 2.53 1nnvA4 GLN 40 HB3 0.13 -0.18 0.11 -0.04 2.02 2.04 1nnvA4 GLN 40 HG2 0.14 0.06 -0.15 -0.04 2.40 2.40 1nnvA4 GLN 40 HG3 0.11 -0.10 -0.06 -0.04 2.39 2.29 1nnvA4 GLN 40 HE21 0.06 -0.06 -0.07 -0.04 6.97 6.87 1nnvA4 GLN 40 HE22 0.05 -0.01 -0.05 -0.04 7.69 7.64 1nnvA4 PHE 41 H 0.22 0.09 0.07 -0.55 8.34 8.17 1nnvA4 PHE 41 HA 0.21 0.17 0.48 -0.75 4.62 4.73 1nnvA4 PHE 41 HB2 0.40 0.25 -0.08 -0.04 3.15 3.67 1nnvA4 PHE 41 HB3 0.22 0.09 0.37 -0.04 3.06 3.70 1nnvA4 PHE 41 HD2 0.54 -0.02 -0.16 -0.04 7.28 7.59 1nnvA4 PHE 41 HE2 0.39 -0.10 -0.02 -0.04 7.38 7.61 1nnvA4 PHE 41 HZ 0.29 -0.13 -0.10 -0.04 7.32 7.33 1nnvA4 GLU 42 H 0.33 0.93 -0.12 -0.55 8.60 9.20 1nnvA4 GLU 42 HA 0.28 0.04 0.38 -0.75 4.29 4.24 1nnvA4 GLU 42 HB2 0.15 0.09 0.13 -0.04 2.09 2.41 1nnvA4 GLU 42 HB3 0.14 -0.00 0.01 -0.04 1.99 2.09 1nnvA4 GLU 42 HG2 0.10 -0.02 -0.23 -0.04 2.34 2.15 1nnvA4 GLU 42 HG3 0.11 -0.03 0.05 -0.04 2.34 2.43 1nnvA4 GLU 43 H 0.14 0.07 -0.44 -0.55 8.60 7.83 1nnvA4 GLU 43 HA 0.07 0.23 0.78 -0.75 4.29 4.61 1nnvA4 GLU 43 HB2 0.07 -0.01 -0.09 -0.04 2.09 2.02 1nnvA4 GLU 43 HB3 0.05 -0.00 0.13 -0.04 1.99 2.13 1nnvA4 GLU 43 HG2 0.06 0.12 0.04 -0.04 2.34 2.52 1nnvA4 GLU 43 HG3 0.05 -0.02 -0.04 -0.04 2.34 2.29 1nnvA4 ARG 44 H 0.08 0.27 -0.25 -0.55 8.46 8.00 1nnvA4 ARG 44 HA 0.01 0.24 0.85 -0.75 4.34 4.69 1nnvA4 ARG 44 HB2 0.07 -0.27 0.06 -0.04 1.90 1.73 1nnvA4 ARG 44 HB3 -0.01 0.01 0.14 -0.04 1.80 1.90 1nnvA4 ARG 44 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.65 1nnvA4 ARG 44 HG3 0.02 0.10 0.05 -0.04 1.67 1.80 1nnvA4 ARG 44 HD2 0.07 -0.29 -0.61 -0.04 3.22 2.35 1nnvA4 ARG 44 HD3 0.08 0.04 -0.07 -0.04 3.22 3.22 1nnvA4 GLY 45 H -0.02 0.20 0.07 -0.55 8.43 8.13 1nnvA4 GLY 45 HA2 -0.06 -0.00 0.27 -0.51 4.01 3.71 1nnvA4 GLY 45 HA3 -0.13 0.02 0.88 -0.51 4.01 4.26 1nnvA4 GLY 46 H -0.09 0.04 -0.01 -0.55 8.43 7.82 1nnvA4 GLY 46 HA2 -0.88 0.30 0.95 -0.51 4.01 3.87 1nnvA4 GLY 46 HA3 0.10 -0.04 0.39 -0.51 4.01 3.95 1nnvA4 VAL 47 H 0.20 0.20 0.17 -0.55 8.24 8.26 1nnvA4 VAL 47 HA 0.13 0.24 1.05 -0.75 4.13 4.79 1nnvA4 VAL 47 HB 0.33 -0.07 0.05 -0.04 2.12 2.39 1nnvA4 VAL 47 HG13 0.11 0.01 -0.17 -0.04 0.97 0.88 1nnvA4 VAL 47 HG23 0.35 0.02 -0.17 -0.04 0.95 1.11 1nnvA4 GLU 48 H 0.15 0.49 0.27 -0.55 8.60 8.96 1nnvA4 GLU 48 HA 0.11 0.17 1.00 -0.75 4.29 4.81 1nnvA4 GLU 48 HB2 0.07 0.01 -0.09 -0.04 2.09 2.03 1nnvA4 GLU 48 HB3 0.07 -0.05 0.05 -0.04 1.99 2.03 1nnvA4 GLU 48 HG2 0.02 -0.03 -0.06 -0.04 2.34 2.23 1nnvA4 GLU 48 HG3 0.03 0.07 -0.16 -0.04 2.34 2.25 1nnvA4 PHE 49 H 0.20 0.17 0.15 -0.55 8.34 8.30 1nnvA4 PHE 49 HA 0.02 0.10 0.88 -0.75 4.62 4.87 1nnvA4 PHE 49 HB2 0.03 -0.03 0.03 -0.04 3.15 3.14 1nnvA4 PHE 49 HB3 0.01 -0.04 0.20 -0.04 3.06 3.19 1nnvA4 PHE 49 HD2 0.02 -0.06 -0.25 -0.04 7.28 6.95 1nnvA4 PHE 49 HE2 0.07 -0.05 -0.10 -0.04 7.38 7.25 1nnvA4 PHE 49 HZ 0.15 -0.05 0.00 -0.04 7.32 7.37 1nnvA4 VAL 50 H -0.43 0.52 0.47 -0.55 8.24 8.24 1nnvA4 VAL 50 HA -0.13 0.14 0.90 -0.75 4.13 4.29 1nnvA4 VAL 50 HB -0.40 -0.11 0.18 -0.04 2.12 1.76 1nnvA4 VAL 50 HG13 -0.45 -0.02 -0.14 -0.04 0.97 0.31 1nnvA4 VAL 50 HG23 -0.77 0.10 -0.10 -0.04 0.95 0.14 1nnvA4 GLU 51 H -0.18 0.08 0.18 -0.55 8.60 8.13 1nnvA4 GLU 51 HA -0.05 0.16 0.89 -0.75 4.29 4.53 1nnvA4 GLU 51 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.14 1nnvA4 GLU 51 HB3 -0.03 0.13 0.07 -0.04 1.99 2.11 1nnvA4 GLU 51 HG2 0.05 -0.10 0.22 -0.04 2.34 2.47 1nnvA4 GLU 51 HG3 0.09 0.04 0.16 -0.04 2.34 2.59 1nnvA4 THR 52 H 0.05 0.07 0.24 -0.55 8.28 8.10 1nnvA4 THR 52 HA 0.12 0.04 0.40 -0.75 4.39 4.20 1nnvA4 THR 52 HB 0.10 -0.18 0.20 -0.04 4.32 4.39 1nnvA4 THR 52 HG23 0.15 0.07 -0.31 -0.04 1.22 1.08 1nnvA4 ALA 53 H 0.32 0.03 0.02 -0.55 8.40 8.22 1nnvA4 ALA 53 HA -0.03 0.18 0.45 -0.75 4.34 4.19 1nnvA4 ALA 53 HB3 -0.12 -0.02 0.08 -0.04 1.41 1.31 1nnvA4 ASP 54 H 0.02 0.07 0.12 -0.55 8.40 8.07 1nnvA4 ASP 54 HA 0.04 0.20 0.71 -0.75 4.63 4.83 1nnvA4 ASP 54 HB2 0.01 -0.05 0.16 -0.04 2.71 2.80 1nnvA4 ASP 54 HB3 0.03 0.06 -0.01 -0.04 2.70 2.74 1nnvA4 ASP 55 H 0.19 -0.00 0.02 -0.55 8.40 8.06 1nnvA4 ASP 55 HA 0.17 0.10 0.37 -0.75 4.63 4.52 1nnvA4 ASP 55 HB2 0.06 0.09 -0.42 -0.04 2.71 2.41 1nnvA4 ASP 55 HB3 0.08 -0.06 -0.06 -0.04 2.70 2.62 1nnvA4 TRP 56 H 0.10 0.30 0.21 -0.55 7.97 8.03 1nnvA4 TRP 56 HA -0.00 0.12 0.56 -0.75 4.62 4.54 1nnvA4 TRP 56 HB2 0.01 -0.16 0.08 -0.04 3.23 3.13 1nnvA4 TRP 56 HB3 0.01 0.19 0.02 -0.04 3.23 3.40 1nnvA4 TRP 56 HD1 -0.01 -0.17 -0.27 -0.04 7.22 6.72 1nnvA4 TRP 56 HE1 -0.00 -0.10 -0.08 -0.04 10.20 9.98 1nnvA4 TRP 56 HE3 0.03 -0.16 -0.04 -0.04 7.59 7.37 1nnvA4 TRP 56 HZ2 0.04 0.04 -0.12 -0.04 7.44 7.36 1nnvA4 TRP 56 HZ3 0.02 0.01 -0.08 -0.04 7.13 7.03 1nnvA4 TRP 56 HH2 0.02 0.05 -0.15 -0.04 7.19 7.08 1nnvA4 GLU 57 H 0.17 0.09 0.15 -0.55 8.60 8.46 1nnvA4 GLU 57 HA -0.13 0.07 0.39 -0.75 4.29 3.87 1nnvA4 GLU 57 HB2 -0.07 -0.06 -0.09 -0.04 2.09 1.83 1nnvA4 GLU 57 HB3 -0.13 0.29 -0.44 -0.04 1.99 1.67 1nnvA4 GLU 57 HG2 -0.03 0.03 -0.24 -0.04 2.34 2.05 1nnvA4 GLU 57 HG3 0.02 -0.09 -0.28 -0.04 2.34 1.95 1nnvA4 GLU 58 H 0.17 -0.07 0.21 -0.55 8.60 8.36 1nnvA4 GLU 58 HA 0.04 0.32 0.89 -0.75 4.29 4.79 1nnvA4 GLU 58 HB2 0.10 -0.05 0.08 -0.04 2.09 2.18 1nnvA4 GLU 58 HB3 0.06 0.11 0.05 -0.04 1.99 2.17 1nnvA4 GLU 58 HG2 0.05 -0.07 -0.32 -0.04 2.34 1.96 1nnvA4 GLU 58 HG3 0.06 0.02 -0.03 -0.04 2.34 2.36 1nnvA4 GLU 59 H 0.21 -0.21 0.10 -0.55 8.60 8.16 1nnvA4 GLU 59 HA 0.09 0.29 0.74 -0.75 4.29 4.66 1nnvA4 GLU 59 HB2 0.17 0.10 -0.05 -0.04 2.09 2.27 1nnvA4 GLU 59 HB3 0.13 0.06 0.03 -0.04 1.99 2.17 1nnvA4 GLU 59 HG2 0.44 -0.16 0.12 -0.04 2.34 2.69 1nnvA4 GLU 59 HG3 0.65 -0.11 0.06 -0.04 2.34 2.89 1nnvA4 ILE 60 H 0.17 -0.10 -0.01 -0.55 8.25 7.76 1nnvA4 ILE 60 HA 0.06 0.20 0.43 -0.75 4.18 4.11 1nnvA4 ILE 60 HB 0.07 0.11 -0.23 -0.04 1.89 1.80 1nnvA4 ILE 60 HG12 -0.30 -0.07 -0.04 -0.04 1.49 1.04 1nnvA4 ILE 60 HG13 -0.18 -0.33 -0.00 -0.04 1.21 0.66 1nnvA4 ILE 60 HG23 0.12 0.01 -0.18 -0.04 0.93 0.84 1nnvA4 ILE 60 HD13 -0.65 0.05 -0.16 -0.04 0.88 0.08 1nnvA4 GLY 61 H -0.04 -0.23 -0.30 -0.55 8.43 7.31 1nnvA4 GLY 61 HA2 -0.04 0.11 0.06 -0.51 4.01 3.63 1nnvA4 GLY 61 HA3 -0.06 0.27 0.73 -0.51 4.01 4.44 1nnvA4 VAL 62 H -0.13 -0.07 0.05 -0.55 8.24 7.54 1nnvA4 VAL 62 HA -0.12 0.03 0.38 -0.75 4.13 3.67 1nnvA4 VAL 62 HB -0.24 0.34 0.02 -0.04 2.12 2.20 1nnvA4 VAL 62 HG13 -0.40 -0.03 -0.35 -0.04 0.97 0.15 1nnvA4 VAL 62 HG23 -0.12 0.04 -0.03 -0.04 0.95 0.80 1nnvA4 LEU 63 H -0.10 0.13 0.11 -0.55 8.37 7.96 1nnvA4 LEU 63 HA -0.14 0.00 0.40 -0.75 4.35 3.86 1nnvA4 LEU 63 HB2 -0.09 0.01 0.07 -0.04 1.64 1.59 1nnvA4 LEU 63 HB3 -0.11 0.06 -0.04 -0.04 1.64 1.51 1nnvA4 LEU 63 HG -0.06 -0.05 0.04 -0.04 1.64 1.52 1nnvA4 LEU 63 HD13 -0.04 0.01 0.00 -0.04 0.93 0.87 1nnvA4 LEU 63 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.79 1nnvA4 ILE 64 H -0.23 0.08 0.23 -0.55 8.25 7.79 1nnvA4 ILE 64 HA -0.63 0.17 0.88 -0.75 4.18 3.84 1nnvA4 ILE 64 HB -0.31 -0.23 0.15 -0.04 1.89 1.46 1nnvA4 ILE 64 HG12 -0.82 0.59 0.15 -0.04 1.49 1.37 1nnvA4 ILE 64 HG13 -2.21 -0.17 -0.05 -0.04 1.21 -1.26 1nnvA4 ILE 64 HG23 -0.12 -0.01 -0.24 -0.04 0.93 0.52 1nnvA4 ILE 64 HD13 -0.43 0.03 -0.23 -0.04 0.88 0.20 1nnvA4 ASP 65 H -1.25 0.17 0.04 -0.55 8.40 6.80 1nnvA4 ASP 65 HA -0.17 0.25 0.86 -0.75 4.63 4.83 1nnvA4 ASP 65 HB2 -0.42 -0.03 0.07 -0.04 2.71 2.28 1nnvA4 ASP 65 HB3 -0.04 0.08 -0.03 -0.04 2.70 2.67 1nnvA4 PRO 66 HA 0.06 -0.03 0.41 -0.51 4.44 4.36 1nnvA4 PRO 66 HB2 0.04 0.01 0.01 -0.04 2.28 2.30 1nnvA4 PRO 66 HB3 0.04 0.29 0.10 -0.04 2.02 2.42 1nnvA4 PRO 66 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1nnvA4 PRO 66 HG3 0.02 0.16 0.13 -0.04 2.03 2.30 1nnvA4 PRO 66 HD2 -0.04 0.06 0.27 -0.04 3.68 3.94 1nnvA4 PRO 66 HD3 -0.02 0.27 0.10 -0.04 3.65 3.95 1nnvA4 GLU 67 H 0.09 0.13 0.24 -0.55 8.60 8.51 1nnvA4 GLU 67 HA 0.10 0.00 0.40 -0.75 4.29 4.04 1nnvA4 GLU 67 HB2 0.05 -0.00 0.19 -0.04 2.09 2.29 1nnvA4 GLU 67 HB3 0.05 -0.04 -0.04 -0.04 1.99 1.92 1nnvA4 GLU 67 HG2 0.04 -0.00 -0.34 -0.04 2.34 1.99 1nnvA4 GLU 67 HG3 0.06 0.11 -0.07 -0.04 2.34 2.41 1nnvA4 GLU 68 H 0.18 0.00 -0.77 -0.55 8.60 7.46 1nnvA4 GLU 68 HA 0.26 0.18 0.85 -0.75 4.29 4.83 1nnvA4 GLU 68 HB2 0.20 0.05 -0.10 -0.04 2.09 2.21 1nnvA4 GLU 68 HB3 0.25 -0.05 0.12 -0.04 1.99 2.27 1nnvA4 GLU 68 HG2 0.11 0.06 -0.13 -0.04 2.34 2.34 1nnvA4 GLU 68 HG3 0.09 0.30 -0.26 -0.04 2.34 2.43 1nnvA4 TYR 69 H 0.32 -0.07 0.16 -0.55 8.29 8.15 1nnvA4 TYR 69 HA -0.16 0.24 1.01 -0.75 4.56 4.90 1nnvA4 TYR 69 HB2 0.03 0.03 0.04 -0.04 3.06 3.13 1nnvA4 TYR 69 HB3 -0.02 -0.02 -0.10 -0.04 2.98 2.79 1nnvA4 TYR 69 HD2 -0.02 -0.02 -0.46 -0.04 7.15 6.61 1nnvA4 TYR 69 HE2 0.03 0.06 -0.03 -0.04 6.85 6.87 1nnvA4 ALA 70 H -0.26 0.50 0.29 -0.55 8.40 8.37 1nnvA4 ALA 70 HA 0.19 0.13 0.84 -0.75 4.34 4.74 1nnvA4 ALA 70 HB3 0.36 0.03 0.04 -0.04 1.41 1.80 1nnvA4 GLU 71 H -0.45 0.35 0.17 -0.55 8.60 8.12 1nnvA4 GLU 71 HA -0.02 0.44 1.07 -0.75 4.29 5.03 1nnvA4 GLU 71 HB2 -0.14 -0.07 -0.50 -0.04 2.09 1.34 1nnvA4 GLU 71 HB3 -0.26 -0.08 -0.21 -0.04 1.99 1.41 1nnvA4 GLU 71 HG2 0.20 -0.11 -0.22 -0.04 2.34 2.16 1nnvA4 GLU 71 HG3 0.10 -0.01 -0.12 -0.04 2.34 2.27 1nnvA4 VAL 72 H 0.10 0.76 0.33 -0.55 8.24 8.87 1nnvA4 VAL 72 HA -0.08 0.12 1.15 -0.75 4.13 4.57 1nnvA4 VAL 72 HB 0.10 0.03 0.02 -0.04 2.12 2.22 1nnvA4 VAL 72 HG13 -0.09 0.01 -0.25 -0.04 0.97 0.60 1nnvA4 VAL 72 HG23 0.19 -0.01 -0.19 -0.04 0.95 0.90 1nnvA4 TRP 73 H 0.20 0.65 0.38 -0.55 7.97 8.66 1nnvA4 TRP 73 HA 0.10 0.25 1.11 -0.75 4.62 5.33 1nnvA4 TRP 73 HB2 -0.02 0.06 0.19 -0.04 3.23 3.42 1nnvA4 TRP 73 HB3 -0.02 -0.04 0.00 -0.04 3.23 3.13 1nnvA4 TRP 73 HD1 0.03 0.04 -0.32 -0.04 7.22 6.93 1nnvA4 TRP 73 HE1 -0.07 -0.03 -0.10 -0.04 10.20 9.96 1nnvA4 TRP 73 HE3 -0.06 0.01 -0.01 -0.04 7.59 7.49 1nnvA4 TRP 73 HZ2 -0.16 -0.02 -0.06 -0.04 7.44 7.15 1nnvA4 TRP 73 HZ3 -0.08 0.09 -0.02 -0.04 7.13 7.08 1nnvA4 TRP 73 HH2 -0.11 0.00 -0.04 -0.04 7.19 7.00 1nnvA4 VAL 74 H 0.13 0.55 0.30 -0.55 8.24 8.66 1nnvA4 VAL 74 HA 0.10 0.21 1.01 -0.75 4.13 4.70 1nnvA4 VAL 74 HB 0.10 -0.03 0.16 -0.04 2.12 2.32 1nnvA4 VAL 74 HG13 -0.13 0.04 -0.08 -0.04 0.97 0.76 1nnvA4 VAL 74 HG23 -0.31 -0.02 -0.45 -0.04 0.95 0.12 1nnvA4 GLY 75 H -0.03 0.28 0.04 -0.55 8.43 8.18 1nnvA4 GLY 75 HA2 -0.36 0.11 0.74 -0.51 4.01 4.00 1nnvA4 GLY 75 HA3 -0.36 0.08 0.64 -0.51 4.01 3.86 1nnvA4 LEU 76 H -0.34 0.72 0.32 -0.55 8.37 8.53 1nnvA4 LEU 76 HA -0.19 0.16 0.75 -0.75 4.35 4.32 1nnvA4 LEU 76 HB2 -0.32 -0.08 0.03 -0.04 1.64 1.23 1nnvA4 LEU 76 HB3 -0.14 0.15 0.06 -0.04 1.64 1.66 1nnvA4 LEU 76 HG -0.06 -0.05 -0.06 -0.04 1.64 1.43 1nnvA4 LEU 76 HD13 -0.07 0.07 -0.06 -0.04 0.93 0.83 1nnvA4 LEU 76 HD23 -0.26 0.03 -0.33 -0.04 0.89 0.29 1nnvA4 VAL 77 H -0.09 0.62 0.38 -0.55 8.24 8.60 1nnvA4 VAL 77 HA -0.05 0.05 0.96 -0.75 4.13 4.34 1nnvA4 VAL 77 HB -0.02 -0.12 -0.09 -0.04 2.12 1.84 1nnvA4 VAL 77 HG13 -0.01 -0.05 -0.43 -0.04 0.97 0.43 1nnvA4 VAL 77 HG23 -0.04 -0.00 -0.08 -0.04 0.95 0.79 1nnvA4 ASN 78 H -0.02 0.11 0.04 -0.55 8.53 8.11 1nnvA4 ASN 78 HA -0.02 0.31 0.83 -0.75 4.76 5.12 1nnvA4 ASN 78 HB2 -0.01 -0.16 0.12 -0.04 2.88 2.78 1nnvA4 ASN 78 HB3 -0.02 -0.03 0.20 -0.04 2.79 2.90 1nnvA4 ASN 78 HD21 -0.02 0.01 0.11 -0.04 7.03 7.09 1nnvA4 ASN 78 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.66 1nnvA4 GLU 79 H -0.01 0.14 0.13 -0.55 8.60 8.31 1nnvA4 GLU 79 HA -0.00 0.16 0.35 -0.75 4.29 4.05 1nnvA4 GLU 79 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 1nnvA4 GLU 79 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 1nnvA4 GLU 79 HG2 -0.01 -0.19 0.07 -0.04 2.34 2.17 1nnvA4 GLU 79 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.31 1nnvA4 GLN 80 H -0.01 -0.11 -0.41 -0.55 8.47 7.39 1nnvA4 GLN 80 HA -0.00 0.19 0.58 -0.75 4.36 4.38 1nnvA4 GLN 80 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.15 1nnvA4 GLN 80 HB3 -0.00 0.08 0.06 -0.04 2.02 2.11 1nnvA4 GLN 80 HG2 -0.01 0.03 0.07 -0.04 2.40 2.45 1nnvA4 GLN 80 HG3 -0.01 -0.14 0.11 -0.04 2.39 2.31 1nnvA4 GLN 80 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 1nnvA4 GLN 80 HE22 -0.01 0.04 0.02 -0.04 7.69 7.71 1nnvA4 ASP 81 H -0.00 -0.07 0.06 -0.55 8.40 7.84 1nnvA4 ASP 81 HA -0.00 0.15 0.26 -0.75 4.63 4.28 1nnvA4 ASP 81 HB2 0.01 -0.04 -0.02 -0.04 2.71 2.61 1nnvA4 ASP 81 HB3 0.00 0.31 0.24 -0.04 2.70 3.21 1nnvA4 GLU 82 H -0.00 0.01 0.12 -0.55 8.60 8.19 1nnvA4 GLU 82 HA 0.01 0.08 0.38 -0.75 4.29 4.00 1nnvA4 GLU 82 HB2 -0.00 -0.07 0.15 -0.04 2.09 2.13 1nnvA4 GLU 82 HB3 0.01 0.06 -0.07 -0.04 1.99 1.94 1nnvA4 GLU 82 HG2 -0.01 0.05 0.02 -0.04 2.34 2.35 1nnvA4 GLU 82 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1nnvA4 MET 83 H 0.06 0.15 0.10 -0.55 8.47 8.24 1nnvA4 MET 83 HA 0.00 0.21 0.69 -0.75 4.52 4.67 1nnvA4 MET 83 HB2 0.09 0.05 0.01 -0.04 2.15 2.26 1nnvA4 MET 83 HB3 0.29 -0.03 0.13 -0.04 2.03 2.39 1nnvA4 MET 83 HG2 -0.04 -0.01 -0.31 -0.04 2.63 2.23 1nnvA4 MET 83 HG3 -0.04 0.06 -0.37 -0.04 2.56 2.18 1nnvA4 MET 83 HE3 0.07 0.08 -0.16 -0.04 2.10 2.05 1nnvA4 ASP 84 H -0.01 0.36 0.04 -0.55 8.40 8.25 1nnvA4 ASP 84 HA 0.05 0.09 0.44 -0.75 4.63 4.45 1nnvA4 ASP 84 HB2 -0.04 0.05 -0.02 -0.04 2.71 2.65 1nnvA4 ASP 84 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 1nnvA4 ASP 85 H -0.11 0.20 -0.45 -0.55 8.40 7.50 1nnvA4 ASP 85 HA -0.24 0.20 0.89 -0.75 4.63 4.73 1nnvA4 ASP 85 HB2 -0.23 0.15 0.10 -0.04 2.71 2.69 1nnvA4 ASP 85 HB3 -0.44 -0.03 0.07 -0.04 2.70 2.26 1nnvA4 VAL 86 H -0.37 0.24 -0.11 -0.55 8.24 7.45 1nnvA4 VAL 86 HA -0.38 0.01 0.61 -0.75 4.13 3.62 1nnvA4 VAL 86 HB -1.07 0.05 -0.04 -0.04 2.12 1.01 1nnvA4 VAL 86 HG13 -0.86 0.02 -0.01 -0.04 0.97 0.08 1nnvA4 VAL 86 HG23 -1.14 -0.01 -0.30 -0.04 0.95 -0.54 1nnvA4 PHE 87 H -0.23 0.27 0.16 -0.55 8.34 7.99 1nnvA4 PHE 87 HA -0.15 0.07 0.73 -0.75 4.62 4.51 1nnvA4 PHE 87 HB2 -0.45 0.35 0.43 -0.04 3.15 3.45 1nnvA4 PHE 87 HB3 0.09 -0.06 0.07 -0.04 3.06 3.13 1nnvA4 PHE 87 HD2 -1.20 0.02 0.05 -0.04 7.28 6.11 1nnvA4 PHE 87 HE2 -0.29 -0.03 -0.06 -0.04 7.38 6.96 1nnvA4 PHE 87 HZ -0.13 -0.06 -0.02 -0.04 7.32 7.07 1nnvA4 ALA 88 H -0.07 0.15 0.18 -0.55 8.40 8.12 1nnvA4 ALA 88 HA -0.28 0.29 0.69 -0.75 4.34 4.28 1nnvA4 ALA 88 HB3 -0.57 -0.01 -0.01 -0.04 1.41 0.78 1nnvA4 LYS 89 H -0.37 0.27 0.30 -0.55 8.42 8.07 1nnvA4 LYS 89 HA 0.27 0.25 1.12 -0.75 4.32 5.20 1nnvA4 LYS 89 HB2 0.19 -0.05 -0.01 -0.04 1.87 1.96 1nnvA4 LYS 89 HB3 0.58 0.03 0.01 -0.04 1.79 2.37 1nnvA4 LYS 89 HG2 -0.68 0.02 -0.15 -0.04 1.46 0.61 1nnvA4 LYS 89 HG3 -0.35 -0.05 -0.14 -0.04 1.46 0.87 1nnvA4 LYS 89 HD2 -0.18 0.03 -0.10 -0.04 1.69 1.40 1nnvA4 LYS 89 HD3 0.07 -0.04 -0.06 -0.04 1.68 1.61 1nnvA4 LYS 89 HE2 -0.39 -0.05 -0.08 -0.04 2.99 2.42 1nnvA4 LYS 89 HE3 0.52 0.03 -0.09 -0.04 2.99 3.41 1nnvA4 PHE 90 H 0.51 0.79 0.44 -0.55 8.34 9.53 1nnvA4 PHE 90 HA -0.02 0.36 1.25 -0.75 4.62 5.46 1nnvA4 PHE 90 HB2 0.06 -0.09 0.15 -0.04 3.15 3.24 1nnvA4 PHE 90 HB3 0.05 0.05 0.07 -0.04 3.06 3.20 1nnvA4 PHE 90 HD2 0.05 0.09 -0.12 -0.04 7.28 7.25 1nnvA4 PHE 90 HE2 -0.01 0.01 -0.32 -0.04 7.38 7.02 1nnvA4 PHE 90 HZ 0.00 -0.02 -0.13 -0.04 7.32 7.14 1nnvA4 LEU 91 H -0.04 0.62 0.43 -0.55 8.37 8.83 1nnvA4 LEU 91 HA -0.01 0.49 1.10 -0.75 4.35 5.18 1nnvA4 LEU 91 HB2 -0.95 -0.03 0.03 -0.04 1.64 0.65 1nnvA4 LEU 91 HB3 -0.27 -0.00 -0.00 -0.04 1.64 1.32 1nnvA4 LEU 91 HG 0.02 -0.04 -0.37 -0.04 1.64 1.21 1nnvA4 LEU 91 HD13 -0.44 -0.02 -0.15 -0.04 0.93 0.28 1nnvA4 LEU 91 HD23 0.20 0.02 -0.10 -0.04 0.89 0.96 1nnvA4 ILE 92 H -0.15 0.16 0.21 -0.55 8.25 7.92 1nnvA4 ILE 92 HA -0.07 0.27 0.61 -0.75 4.18 4.24 1nnvA4 ILE 92 HB -0.09 -0.02 -0.16 -0.04 1.89 1.57 1nnvA4 ILE 92 HG12 0.02 0.00 -0.47 -0.04 1.49 1.00 1nnvA4 ILE 92 HG13 -0.04 -0.13 0.05 -0.04 1.21 1.05 1nnvA4 ILE 92 HG23 0.11 0.04 -0.05 -0.04 0.93 0.98 1nnvA4 ILE 92 HD13 0.11 0.01 -0.14 -0.04 0.88 0.82 1nnvA4 SER 93 H -0.33 0.40 0.16 -0.55 8.46 8.15 1nnvA4 SER 93 HA -0.92 0.15 0.74 -0.75 4.49 3.70 1nnvA4 SER 93 HB2 -0.56 0.02 0.20 -0.04 3.95 3.57 1nnvA4 SER 93 HB3 -0.19 -0.06 0.21 -0.04 3.93 3.85 1nnvA4 HIS 94 H -0.56 0.30 0.32 -0.55 8.41 7.92 1nnvA4 HIS 94 HA -0.00 -0.05 0.31 -0.75 4.63 4.13 1nnvA4 HIS 94 HB2 0.03 0.09 0.17 -0.04 3.26 3.51 1nnvA4 HIS 94 HB3 0.02 -0.06 -0.07 -0.04 3.20 3.04 1nnvA4 HIS 94 HD2 0.05 -0.03 -0.05 -0.04 6.97 6.89 1nnvA4 HIS 94 HE1 0.16 -0.02 -0.60 -0.04 7.75 7.24 1nnvA4 ARG 95 H 0.05 0.19 0.25 -0.55 8.46 8.40 1nnvA4 ARG 95 HA 0.05 0.06 0.47 -0.75 4.34 4.16 1nnvA4 ARG 95 HB2 0.01 0.22 -0.18 -0.04 1.90 1.92 1nnvA4 ARG 95 HB3 0.02 -0.29 0.05 -0.04 1.80 1.54 1nnvA4 ARG 95 HG2 0.03 -0.15 0.11 -0.04 1.67 1.62 1nnvA4 ARG 95 HG3 0.04 0.03 0.25 -0.04 1.67 1.95 1nnvA4 ARG 95 HD2 0.05 0.16 -0.09 -0.04 3.22 3.29 1nnvA4 ARG 95 HD3 0.02 0.07 -0.06 -0.04 3.22 3.20 1nnvA4 GLU 96 H 0.03 0.03 0.13 -0.55 8.60 8.24 1nnvA4 GLU 96 HA 0.03 0.25 0.84 -0.75 4.29 4.64 1nnvA4 GLU 96 HB2 0.02 0.05 0.03 -0.04 2.09 2.15 1nnvA4 GLU 96 HB3 0.02 0.04 -0.16 -0.04 1.99 1.85 1nnvA4 GLU 96 HG2 0.02 -0.09 0.14 -0.04 2.34 2.37 1nnvA4 GLU 96 HG3 0.02 0.08 -0.02 -0.04 2.34 2.38 1nnvA4 GLU 97 H 0.02 0.10 0.17 -0.55 8.60 8.34 1nnvA4 GLU 97 HA 0.02 0.21 0.65 -0.75 4.29 4.41 1nnvA4 GLU 97 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1nnvA4 GLU 97 HB3 0.02 -0.04 0.15 -0.04 1.99 2.07 1nnvA4 GLU 97 HG2 0.01 0.01 -0.19 -0.04 2.34 2.13 1nnvA4 GLU 97 HG3 0.01 0.03 0.14 -0.04 2.34 2.48 1nnvA4 ASP 98 H 0.02 -0.09 -0.52 -0.55 8.40 7.27 1nnvA4 ASP 98 HA 0.02 0.13 0.48 -0.75 4.63 4.50 1nnvA4 ASP 98 HB2 0.01 0.02 -0.03 -0.04 2.71 2.67 1nnvA4 ASP 98 HB3 0.01 0.15 -0.09 -0.04 2.70 2.74 1nnvA4 ARG 99 H 0.03 0.26 -0.02 -0.55 8.46 8.17 1nnvA4 ARG 99 HA -0.01 0.28 0.93 -0.75 4.34 4.79 1nnvA4 ARG 99 HB2 0.04 0.00 -0.10 -0.04 1.90 1.81 1nnvA4 ARG 99 HB3 0.03 0.01 -0.25 -0.04 1.80 1.55 1nnvA4 ARG 99 HG2 0.05 0.06 -0.07 -0.04 1.67 1.68 1nnvA4 ARG 99 HG3 0.08 -0.02 0.15 -0.04 1.67 1.83 1nnvA4 ARG 99 HD2 0.22 -0.04 -0.13 -0.04 3.22 3.23 1nnvA4 ARG 99 HD3 0.07 0.00 -0.10 -0.04 3.22 3.16 1nnvA4 GLU 100 H -0.04 0.19 0.12 -0.55 8.60 8.31 1nnvA4 GLU 100 HA 0.01 0.22 0.93 -0.75 4.29 4.69 1nnvA4 GLU 100 HB2 -0.02 -0.06 0.13 -0.04 2.09 2.11 1nnvA4 GLU 100 HB3 -0.04 0.06 -0.06 -0.04 1.99 1.91 1nnvA4 GLU 100 HG2 -0.01 -0.05 -0.23 -0.04 2.34 2.01 1nnvA4 GLU 100 HG3 -0.03 0.02 -0.06 -0.04 2.34 2.23 1nnvA4 PHE 101 H 0.01 0.27 0.14 -0.55 8.34 8.22 1nnvA4 PHE 101 HA 0.05 0.28 0.98 -0.75 4.62 5.18 1nnvA4 PHE 101 HB2 0.06 0.15 0.16 -0.04 3.15 3.47 1nnvA4 PHE 101 HB3 0.03 -0.10 -0.06 -0.04 3.06 2.89 1nnvA4 PHE 101 HD2 0.08 0.02 -0.15 -0.04 7.28 7.19 1nnvA4 PHE 101 HE2 0.09 0.00 -0.05 -0.04 7.38 7.39 1nnvA4 PHE 101 HZ 0.09 0.02 -0.02 -0.04 7.32 7.36 1nnvA4 HIS 102 H -0.01 0.31 0.29 -0.55 8.41 8.46 1nnvA4 HIS 102 HA -0.19 0.20 0.70 -0.75 4.63 4.58 1nnvA4 HIS 102 HB2 -0.12 -0.00 -0.00 -0.04 3.26 3.09 1nnvA4 HIS 102 HB3 -0.17 0.13 -0.03 -0.04 3.20 3.09 1nnvA4 HIS 102 HD2 -0.17 -0.05 -0.23 -0.04 6.97 6.47 1nnvA4 HIS 102 HE1 0.05 0.02 -0.19 -0.04 7.75 7.59 1nnvA4 VAL 103 H -0.07 0.27 0.18 -0.55 8.24 8.07 1nnvA4 VAL 103 HA -0.46 0.39 0.94 -0.75 4.13 4.25 1nnvA4 VAL 103 HB -0.83 0.00 -0.22 -0.04 2.12 1.03 1nnvA4 VAL 103 HG13 -0.42 -0.01 -0.13 -0.04 0.97 0.36 1nnvA4 VAL 103 HG23 -2.00 -0.02 -0.17 -0.04 0.95 -1.28 1nnvA4 ILE 104 H -0.46 0.36 0.32 -0.55 8.25 7.91 1nnvA4 ILE 104 HA -0.21 0.24 0.97 -0.75 4.18 4.43 1nnvA4 ILE 104 HB -0.04 0.11 -0.08 -0.04 1.89 1.84 1nnvA4 ILE 104 HG12 -0.17 -0.24 0.18 -0.04 1.49 1.22 1nnvA4 ILE 104 HG13 0.03 0.00 -0.05 -0.04 1.21 1.15 1nnvA4 ILE 104 HG23 0.10 0.00 -0.18 -0.04 0.93 0.81 1nnvA4 ILE 104 HD13 0.20 0.06 -0.05 -0.04 0.88 1.04 1nnvA4 TRP 105 H 0.07 0.21 0.17 -0.55 7.97 7.88 1nnvA4 TRP 105 HA -0.00 0.31 1.10 -0.75 4.62 5.28 1nnvA4 TRP 105 HB2 0.01 0.08 -0.01 -0.04 3.23 3.27 1nnvA4 TRP 105 HB3 0.02 -0.08 0.13 -0.04 3.23 3.25 1nnvA4 TRP 105 HD1 0.00 0.07 -0.05 -0.04 7.22 7.20 1nnvA4 TRP 105 HE1 0.01 0.09 -0.11 -0.04 10.20 10.15 1nnvA4 TRP 105 HE3 0.11 0.08 0.02 -0.04 7.59 7.75 1nnvA4 TRP 105 HZ2 0.11 0.05 -0.21 -0.04 7.44 7.34 1nnvA4 TRP 105 HZ3 0.26 0.04 -0.04 -0.04 7.13 7.35 1nnvA4 TRP 105 HH2 0.44 0.09 0.04 -0.04 7.19 7.72 1nnvA4 LYS 106 H 0.28 0.33 0.30 -0.55 8.42 8.77 1nnvA4 LYS 106 HA 0.06 0.04 0.39 -0.75 4.32 4.05 1nnvA4 LYS 106 HB2 0.21 0.03 0.26 -0.04 1.87 2.34 1nnvA4 LYS 106 HB3 0.11 -0.05 0.03 -0.04 1.79 1.83 1nnvA4 LYS 106 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.48 1nnvA4 LYS 106 HG3 0.05 0.15 0.15 -0.04 1.46 1.78 1nnvA4 LYS 106 HD2 0.05 -0.03 0.05 -0.04 1.69 1.72 1nnvA4 LYS 106 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 1nnvA4 LYS 106 HE2 0.13 -0.05 0.01 -0.04 2.99 3.04 1nnvA4 LYS 106 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1nnvA4 LYS 107 H 0.04 0.20 0.11 -0.55 8.42 8.22 1nnvA4 LYS 107 HA 0.05 0.24 0.72 -0.75 4.32 4.58 1nnvA4 LYS 107 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1nnvA4 LYS 107 HB3 0.05 0.13 -0.06 -0.04 1.79 1.87 1nnvA4 LYS 107 HG2 0.02 -0.04 0.10 -0.04 1.46 1.50 1nnvA4 LYS 107 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1nnvA4 LYS 107 HD2 0.04 0.05 -0.02 -0.04 1.69 1.72 1nnvA4 LYS 107 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 1nnvA4 LYS 107 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1nnvA4 LYS 107 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95