============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 28 1.000 -2.815 -10.645 -5.263 -99.200 -91.000 PHE 38 1.000 8.728 -4.177 0.611 -99.200 -91.000 PHE 40 1.000 5.721 -7.905 4.097 -99.200 -91.000 PHE 42 1.000 3.170 -13.887 7.186 -99.200 -91.000 TYR 46 0.840 -1.235 -13.356 10.315 -99.200 -91.000 PHE 64 1.000 -9.075 -20.963 -0.342 -99.200 -91.000 PHE 76 1.000 -1.897 -12.649 -1.887 -99.200 -91.000 TRP 77 1.040 -1.161 -11.671 3.378 -99.200 -91.000 TRP6 77 1.020 -2.751 -10.116 2.589 -99.200 -91.000 TYR 80 0.840 -2.617 -6.047 -1.351 -99.200 -91.000 PHE 81 1.000 0.521 -5.289 3.485 -99.200 -91.000 TYR 82 0.840 8.206 -3.529 -4.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3aA5 GLY 1 HA2 0.00 -0.13 0.20 -0.51 4.01 3.57 1x3aA5 GLY 1 HA3 0.00 0.03 0.11 -0.51 4.01 3.64 1x3aA5 SER 2 H 0.00 0.07 0.06 -0.55 8.46 8.06 1x3aA5 SER 2 HA 0.00 0.11 0.41 -0.75 4.49 4.26 1x3aA5 SER 2 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 1x3aA5 SER 2 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 1x3aA5 SER 3 H 0.00 0.01 -0.10 -0.55 8.46 7.82 1x3aA5 SER 3 HA 0.00 0.04 0.43 -0.75 4.49 4.20 1x3aA5 SER 3 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1x3aA5 SER 3 HB3 0.00 0.05 -0.05 -0.04 3.93 3.89 1x3aA5 GLY 4 H 0.00 0.16 0.26 -0.55 8.43 8.30 1x3aA5 GLY 4 HA2 0.00 0.12 0.59 -0.51 4.01 4.21 1x3aA5 GLY 4 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 1x3aA5 SER 5 H 0.00 0.23 0.10 -0.55 8.46 8.25 1x3aA5 SER 5 HA 0.00 0.15 0.91 -0.75 4.49 4.80 1x3aA5 SER 5 HB2 0.00 0.00 0.14 -0.04 3.95 4.06 1x3aA5 SER 5 HB3 0.00 -0.00 -0.00 -0.04 3.93 3.89 1x3aA5 SER 6 H 0.00 0.28 0.10 -0.55 8.46 8.29 1x3aA5 SER 6 HA 0.00 0.17 0.73 -0.75 4.49 4.64 1x3aA5 SER 6 HB2 0.00 -0.05 0.04 -0.04 3.95 3.91 1x3aA5 SER 6 HB3 0.00 0.09 -0.14 -0.04 3.93 3.83 1x3aA5 GLY 7 H 0.00 0.14 0.06 -0.55 8.43 8.09 1x3aA5 GLY 7 HA2 0.00 -0.07 0.41 -0.51 4.01 3.85 1x3aA5 GLY 7 HA3 0.00 0.23 0.86 -0.51 4.01 4.59 1x3aA5 THR 8 H 0.00 0.08 0.20 -0.55 8.28 8.01 1x3aA5 THR 8 HA 0.00 0.14 0.56 -0.75 4.39 4.34 1x3aA5 THR 8 HB 0.00 0.01 0.15 -0.04 4.32 4.44 1x3aA5 THR 8 HG23 0.00 -0.00 0.10 -0.04 1.22 1.28 1x3aA5 ASN 9 H 0.00 0.00 0.13 -0.55 8.53 8.12 1x3aA5 ASN 9 HA 0.00 0.31 0.68 -0.75 4.76 4.99 1x3aA5 ASN 9 HB2 0.00 -0.09 -0.00 -0.04 2.88 2.76 1x3aA5 ASN 9 HB3 0.00 0.03 0.15 -0.04 2.79 2.93 1x3aA5 ASN 9 HD21 0.00 -0.05 -0.07 -0.04 7.03 6.88 1x3aA5 ASN 9 HD22 0.00 0.05 -0.09 -0.04 7.74 7.66 1x3aA5 ASP 10 H 0.00 0.29 0.11 -0.55 8.40 8.25 1x3aA5 ASP 10 HA 0.00 0.10 0.60 -0.75 4.63 4.58 1x3aA5 ASP 10 HB2 0.00 0.12 0.22 -0.04 2.71 3.01 1x3aA5 ASP 10 HB3 0.00 -0.00 0.23 -0.04 2.70 2.88 1x3aA5 GLU 11 H 0.01 0.26 -0.74 -0.55 8.60 7.58 1x3aA5 GLU 11 HA 0.01 0.24 0.75 -0.75 4.29 4.54 1x3aA5 GLU 11 HB2 0.01 0.08 -0.01 -0.04 2.09 2.13 1x3aA5 GLU 11 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 1x3aA5 GLU 11 HG2 0.01 0.00 -0.22 -0.04 2.34 2.09 1x3aA5 GLU 11 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 1x3aA5 GLU 12 H 0.01 0.17 0.11 -0.55 8.60 8.33 1x3aA5 GLU 12 HA 0.01 0.07 0.33 -0.75 4.29 3.95 1x3aA5 GLU 12 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 1x3aA5 GLU 12 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 1x3aA5 GLU 12 HG2 0.01 -0.11 0.19 -0.04 2.34 2.39 1x3aA5 GLU 12 HG3 0.01 0.09 0.12 -0.04 2.34 2.51 1x3aA5 THR 13 H 0.01 0.01 -0.87 -0.55 8.28 6.88 1x3aA5 THR 13 HA 0.01 0.11 0.56 -0.75 4.39 4.31 1x3aA5 THR 13 HB 0.01 0.03 -0.12 -0.04 4.32 4.19 1x3aA5 THR 13 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 1x3aA5 ILE 14 H 0.01 0.18 -0.05 -0.55 8.25 7.84 1x3aA5 ILE 14 HA 0.01 0.04 0.30 -0.75 4.18 3.77 1x3aA5 ILE 14 HB 0.02 0.12 0.18 -0.04 1.89 2.17 1x3aA5 ILE 14 HG12 0.00 0.08 0.08 -0.04 1.49 1.62 1x3aA5 ILE 14 HG13 0.01 0.15 0.30 -0.04 1.21 1.63 1x3aA5 ILE 14 HG23 0.02 -0.03 -0.10 -0.04 0.93 0.78 1x3aA5 ILE 14 HD13 0.01 -0.03 0.07 -0.04 0.88 0.89 1x3aA5 GLN 15 H 0.02 0.27 -0.60 -0.55 8.47 7.61 1x3aA5 GLN 15 HA 0.04 0.04 0.48 -0.75 4.36 4.16 1x3aA5 GLN 15 HB2 0.04 -0.02 0.01 -0.04 2.15 2.14 1x3aA5 GLN 15 HB3 0.03 0.11 0.03 -0.04 2.02 2.16 1x3aA5 GLN 15 HG2 0.04 0.01 -0.05 -0.04 2.40 2.36 1x3aA5 GLN 15 HG3 0.05 -0.00 -0.22 -0.04 2.39 2.17 1x3aA5 GLN 15 HE21 0.07 -0.01 -0.06 -0.04 6.97 6.93 1x3aA5 GLN 15 HE22 0.10 0.02 -0.03 -0.04 7.69 7.75 1x3aA5 GLN 16 H 0.02 0.24 -0.01 -0.55 8.47 8.18 1x3aA5 GLN 16 HA 0.02 -0.01 0.37 -0.75 4.36 3.99 1x3aA5 GLN 16 HB2 0.01 0.09 0.17 -0.04 2.15 2.38 1x3aA5 GLN 16 HB3 0.01 -0.04 0.06 -0.04 2.02 2.02 1x3aA5 GLN 16 HG2 0.02 0.19 0.22 -0.04 2.40 2.78 1x3aA5 GLN 16 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 1x3aA5 GLN 16 HE21 0.02 0.00 0.00 -0.04 6.97 6.96 1x3aA5 GLN 16 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 1x3aA5 GLN 17 H 0.01 0.41 -0.59 -0.55 8.47 7.76 1x3aA5 GLN 17 HA 0.00 0.08 0.56 -0.75 4.36 4.26 1x3aA5 GLN 17 HB2 -0.00 0.11 0.12 -0.04 2.15 2.34 1x3aA5 GLN 17 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 1x3aA5 GLN 17 HG2 -0.00 -0.01 -0.04 -0.04 2.40 2.30 1x3aA5 GLN 17 HG3 0.00 0.04 -0.16 -0.04 2.39 2.23 1x3aA5 GLN 17 HE21 -0.01 0.05 -0.06 -0.04 6.97 6.91 1x3aA5 GLN 17 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1x3aA5 ILE 18 H 0.01 0.48 0.11 -0.55 8.25 8.30 1x3aA5 ILE 18 HA -0.02 -0.01 0.33 -0.75 4.18 3.71 1x3aA5 ILE 18 HB 0.06 0.09 0.13 -0.04 1.89 2.13 1x3aA5 ILE 18 HG12 -0.04 -0.07 0.11 -0.04 1.49 1.45 1x3aA5 ILE 18 HG13 0.01 0.31 0.22 -0.04 1.21 1.71 1x3aA5 ILE 18 HG23 0.07 -0.02 -0.04 -0.04 0.93 0.90 1x3aA5 ILE 18 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.82 1x3aA5 LEU 19 H 0.05 0.38 -0.83 -0.55 8.37 7.42 1x3aA5 LEU 19 HA 0.10 -0.03 0.38 -0.75 4.35 4.04 1x3aA5 LEU 19 HB2 0.04 0.27 0.07 -0.04 1.64 1.98 1x3aA5 LEU 19 HB3 0.05 -0.08 -0.01 -0.04 1.64 1.55 1x3aA5 LEU 19 HG 0.06 0.14 -0.03 -0.04 1.64 1.77 1x3aA5 LEU 19 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.88 1x3aA5 LEU 19 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.88 1x3aA5 ALA 20 H 0.02 0.55 0.03 -0.55 8.40 8.46 1x3aA5 ALA 20 HA 0.01 -0.03 0.36 -0.75 4.34 3.92 1x3aA5 ALA 20 HB3 -0.01 0.06 0.09 -0.04 1.41 1.50 1x3aA5 LEU 21 H 0.01 0.30 -0.49 -0.55 8.37 7.65 1x3aA5 LEU 21 HA -0.13 -0.08 0.33 -0.75 4.35 3.72 1x3aA5 LEU 21 HB2 0.14 0.20 0.10 -0.04 1.64 2.04 1x3aA5 LEU 21 HB3 -0.10 -0.05 -0.02 -0.04 1.64 1.43 1x3aA5 LEU 21 HG -0.05 -0.03 -0.04 -0.04 1.64 1.48 1x3aA5 LEU 21 HD13 -0.18 0.03 0.02 -0.04 0.93 0.76 1x3aA5 LEU 21 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.67 1x3aA5 SER 22 H 0.11 0.38 -0.09 -0.55 8.46 8.31 1x3aA5 SER 22 HA 0.23 0.04 0.33 -0.75 4.49 4.34 1x3aA5 SER 22 HB2 0.10 0.11 0.12 -0.04 3.95 4.24 1x3aA5 SER 22 HB3 0.12 -0.21 -0.29 -0.04 3.93 3.51 1x3aA5 ALA 23 H 0.04 0.37 -0.21 -0.55 8.40 8.06 1x3aA5 ALA 23 HA 0.05 -0.03 0.41 -0.75 4.34 4.02 1x3aA5 ALA 23 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 1x3aA5 ASP 24 H -0.04 0.32 -0.35 -0.55 8.40 7.77 1x3aA5 ASP 24 HA -0.02 0.06 0.66 -0.75 4.63 4.57 1x3aA5 ASP 24 HB2 -0.07 0.07 0.07 -0.04 2.71 2.74 1x3aA5 ASP 24 HB3 -0.17 0.06 0.05 -0.04 2.70 2.59 1x3aA5 LYS 25 H -0.04 -0.12 0.21 -0.55 8.42 7.91 1x3aA5 LYS 25 HA 0.20 0.32 0.88 -0.75 4.32 4.96 1x3aA5 LYS 25 HB2 0.15 0.03 0.02 -0.04 1.87 2.03 1x3aA5 LYS 25 HB3 0.10 0.13 -0.11 -0.04 1.79 1.87 1x3aA5 LYS 25 HG2 0.03 0.07 0.00 -0.04 1.46 1.52 1x3aA5 LYS 25 HG3 0.01 -0.22 0.16 -0.04 1.46 1.37 1x3aA5 LYS 25 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1x3aA5 LYS 25 HD3 0.04 0.01 -0.56 -0.04 1.68 1.13 1x3aA5 LYS 25 HE2 0.06 0.03 -0.09 -0.04 2.99 2.96 1x3aA5 LYS 25 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1x3aA5 ARG 26 H -0.03 0.00 0.20 -0.55 8.46 8.07 1x3aA5 ARG 26 HA -0.01 0.11 0.40 -0.75 4.34 4.09 1x3aA5 ARG 26 HB2 -0.06 -0.04 0.14 -0.04 1.90 1.90 1x3aA5 ARG 26 HB3 -0.04 0.06 0.03 -0.04 1.80 1.81 1x3aA5 ARG 26 HG2 -0.01 0.06 0.08 -0.04 1.67 1.75 1x3aA5 ARG 26 HG3 -0.02 -0.06 0.15 -0.04 1.67 1.70 1x3aA5 ARG 26 HD2 -0.02 0.03 0.04 -0.04 3.22 3.23 1x3aA5 ARG 26 HD3 -0.03 -0.00 0.04 -0.04 3.22 3.19 1x3aA5 ASN 27 H -0.16 0.06 -0.19 -0.55 8.53 7.69 1x3aA5 ASN 27 HA -0.12 0.03 0.26 -0.75 4.76 4.17 1x3aA5 ASN 27 HB2 -0.50 0.10 -0.10 -0.04 2.88 2.33 1x3aA5 ASN 27 HB3 -0.21 0.04 -0.06 -0.04 2.79 2.52 1x3aA5 ASN 27 HD21 -0.09 0.01 -0.03 -0.04 7.03 6.88 1x3aA5 ASN 27 HD22 -0.10 0.02 -0.02 -0.04 7.74 7.60 1x3aA5 PHE 28 H -0.35 0.15 -0.55 -0.55 8.34 7.03 1x3aA5 PHE 28 HA -0.26 -0.01 0.36 -0.75 4.62 3.95 1x3aA5 PHE 28 HB2 -0.01 0.22 0.13 -0.04 3.15 3.45 1x3aA5 PHE 28 HB3 -0.01 -0.07 0.02 -0.04 3.06 2.96 1x3aA5 PHE 28 HD2 -0.41 -0.01 0.07 -0.04 7.28 6.89 1x3aA5 PHE 28 HE2 -0.27 0.06 0.03 -0.04 7.38 7.15 1x3aA5 PHE 28 HZ -0.08 -0.07 -0.02 -0.04 7.32 7.11 1x3aA5 LEU 29 H 0.07 0.31 -0.11 -0.55 8.37 8.09 1x3aA5 LEU 29 HA 0.05 -0.00 0.48 -0.75 4.35 4.12 1x3aA5 LEU 29 HB2 0.02 0.03 0.21 -0.04 1.64 1.86 1x3aA5 LEU 29 HB3 0.01 -0.07 -0.04 -0.04 1.64 1.50 1x3aA5 LEU 29 HG 0.07 0.01 -0.02 -0.04 1.64 1.66 1x3aA5 LEU 29 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 1x3aA5 LEU 29 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1x3aA5 ARG 30 H -0.03 0.54 -0.02 -0.55 8.46 8.40 1x3aA5 ARG 30 HA -0.05 -0.08 0.34 -0.75 4.34 3.79 1x3aA5 ARG 30 HB2 -0.06 -0.08 -0.05 -0.04 1.90 1.68 1x3aA5 ARG 30 HB3 -0.08 0.06 -0.06 -0.04 1.80 1.68 1x3aA5 ARG 30 HG2 -0.07 0.03 0.00 -0.04 1.67 1.59 1x3aA5 ARG 30 HG3 -0.05 -0.06 -0.02 -0.04 1.67 1.50 1x3aA5 ARG 30 HD2 -0.05 -0.06 -0.09 -0.04 3.22 2.98 1x3aA5 ARG 30 HD3 -0.07 0.02 -0.17 -0.04 3.22 2.96 1x3aA5 ASP 31 H -0.09 0.09 0.18 -0.55 8.40 8.04 1x3aA5 ASP 31 HA -0.17 0.20 0.88 -0.75 4.63 4.78 1x3aA5 ASP 31 HB2 -0.09 0.04 0.04 -0.04 2.71 2.65 1x3aA5 ASP 31 HB3 -0.06 0.08 -0.04 -0.04 2.70 2.64 1x3aA5 PRO 32 HA -0.42 0.04 0.42 -0.51 4.44 3.98 1x3aA5 PRO 32 HB2 -0.54 0.08 0.05 -0.04 2.28 1.83 1x3aA5 PRO 32 HB3 -2.17 -0.02 0.09 -0.04 2.02 -0.12 1x3aA5 PRO 32 HG2 -0.31 0.05 0.03 -0.04 2.03 1.76 1x3aA5 PRO 32 HG3 -0.94 0.01 0.05 -0.04 2.03 1.11 1x3aA5 PRO 32 HD2 -0.24 0.08 0.20 -0.04 3.68 3.67 1x3aA5 PRO 32 HD3 -0.53 0.17 0.14 -0.04 3.65 3.39 1x3aA5 PRO 33 HA -0.05 0.12 0.42 -0.51 4.44 4.43 1x3aA5 PRO 33 HB2 -0.00 -0.17 0.10 -0.04 2.28 2.17 1x3aA5 PRO 33 HB3 -0.02 0.08 0.14 -0.04 2.02 2.18 1x3aA5 PRO 33 HG2 0.02 -0.05 -0.01 -0.04 2.03 1.93 1x3aA5 PRO 33 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1x3aA5 PRO 33 HD2 -0.15 0.09 0.19 -0.04 3.68 3.78 1x3aA5 PRO 33 HD3 -0.10 0.17 0.18 -0.04 3.65 3.87 1x3aA5 ALA 34 H 0.00 0.05 0.18 -0.55 8.40 8.09 1x3aA5 ALA 34 HA 0.03 0.25 0.75 -0.75 4.34 4.62 1x3aA5 ALA 34 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1x3aA5 GLY 35 H 0.02 0.01 0.11 -0.55 8.43 8.02 1x3aA5 GLY 35 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 1x3aA5 GLY 35 HA3 0.03 0.00 0.29 -0.51 4.01 3.82 1x3aA5 VAL 36 H 0.05 -0.06 -0.64 -0.55 8.24 7.04 1x3aA5 VAL 36 HA 0.09 0.00 0.36 -0.75 4.13 3.82 1x3aA5 VAL 36 HB 0.09 -0.02 -0.00 -0.04 2.12 2.14 1x3aA5 VAL 36 HG13 0.11 -0.03 -0.13 -0.04 0.97 0.87 1x3aA5 VAL 36 HG23 0.20 -0.01 -0.09 -0.04 0.95 1.01 1x3aA5 GLN 37 H 0.10 0.12 0.13 -0.55 8.47 8.28 1x3aA5 GLN 37 HA 0.11 0.16 0.52 -0.75 4.36 4.39 1x3aA5 GLN 37 HB2 0.06 0.04 0.15 -0.04 2.15 2.36 1x3aA5 GLN 37 HB3 0.08 -0.01 0.16 -0.04 2.02 2.20 1x3aA5 GLN 37 HG2 0.04 -0.02 0.05 -0.04 2.40 2.43 1x3aA5 GLN 37 HG3 0.06 -0.00 0.04 -0.04 2.39 2.45 1x3aA5 GLN 37 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 1x3aA5 GLN 37 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 1x3aA5 PHE 38 H 0.30 0.52 -0.76 -0.55 8.34 7.85 1x3aA5 PHE 38 HA 0.13 0.06 0.30 -0.75 4.62 4.35 1x3aA5 PHE 38 HB2 0.21 0.05 0.02 -0.04 3.15 3.39 1x3aA5 PHE 38 HB3 0.17 -0.03 0.06 -0.04 3.06 3.22 1x3aA5 PHE 38 HD2 0.19 -0.00 -0.01 -0.04 7.28 7.41 1x3aA5 PHE 38 HE2 0.05 0.08 0.02 -0.04 7.38 7.49 1x3aA5 PHE 38 HZ 0.23 -0.01 -0.04 -0.04 7.32 7.46 1x3aA5 ASN 39 H 0.21 0.16 -0.13 -0.55 8.53 8.23 1x3aA5 ASN 39 HA 0.10 0.01 0.26 -0.75 4.76 4.38 1x3aA5 ASN 39 HB2 0.05 -0.01 -0.14 -0.04 2.88 2.74 1x3aA5 ASN 39 HB3 -0.01 0.11 -0.10 -0.04 2.79 2.75 1x3aA5 ASN 39 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.01 1x3aA5 ASN 39 HD22 -0.00 -0.04 0.01 -0.04 7.74 7.67 1x3aA5 PHE 40 H 0.06 -0.09 -0.68 -0.55 8.34 7.09 1x3aA5 PHE 40 HA -0.42 0.08 0.37 -0.75 4.62 3.89 1x3aA5 PHE 40 HB2 -1.10 0.06 0.05 -0.04 3.15 2.11 1x3aA5 PHE 40 HB3 0.06 -0.04 0.02 -0.04 3.06 3.05 1x3aA5 PHE 40 HD2 0.04 -0.02 -0.14 -0.04 7.28 7.13 1x3aA5 PHE 40 HE2 0.19 -0.01 -0.12 -0.04 7.38 7.40 1x3aA5 PHE 40 HZ 0.49 0.01 -0.22 -0.04 7.32 7.56 1x3aA5 ASP 41 H -0.80 0.16 0.18 -0.55 8.40 7.40 1x3aA5 ASP 41 HA -0.31 0.18 0.92 -0.75 4.63 4.67 1x3aA5 ASP 41 HB2 -0.39 0.01 0.20 -0.04 2.71 2.48 1x3aA5 ASP 41 HB3 -0.25 -0.18 0.06 -0.04 2.70 2.29 1x3aA5 PHE 42 H -0.02 0.25 0.15 -0.55 8.34 8.16 1x3aA5 PHE 42 HA 0.11 0.20 0.46 -0.75 4.62 4.64 1x3aA5 PHE 42 HB2 0.51 0.18 0.07 -0.04 3.15 3.87 1x3aA5 PHE 42 HB3 0.14 -0.03 0.15 -0.04 3.06 3.28 1x3aA5 PHE 42 HD2 0.29 0.05 -0.02 -0.04 7.28 7.57 1x3aA5 PHE 42 HE2 0.19 0.04 -0.12 -0.04 7.38 7.45 1x3aA5 PHE 42 HZ -0.18 0.02 -0.08 -0.04 7.32 7.04 1x3aA5 ASP 43 H 0.04 0.12 0.06 -0.55 8.40 8.07 1x3aA5 ASP 43 HA -0.35 0.11 0.40 -0.75 4.63 4.03 1x3aA5 ASP 43 HB2 -0.03 0.06 0.09 -0.04 2.71 2.80 1x3aA5 ASP 43 HB3 0.04 -0.01 0.13 -0.04 2.70 2.83 1x3aA5 GLN 44 H -0.21 -0.02 -0.53 -0.55 8.47 7.16 1x3aA5 GLN 44 HA -0.14 0.15 0.56 -0.75 4.36 4.18 1x3aA5 GLN 44 HB2 -0.26 -0.05 0.07 -0.04 2.15 1.86 1x3aA5 GLN 44 HB3 -0.21 0.06 -0.04 -0.04 2.02 1.80 1x3aA5 GLN 44 HG2 -0.11 0.04 0.02 -0.04 2.40 2.30 1x3aA5 GLN 44 HG3 -0.13 -0.05 -0.02 -0.04 2.39 2.15 1x3aA5 GLN 44 HE21 -0.10 0.03 0.00 -0.04 6.97 6.86 1x3aA5 GLN 44 HE22 -0.10 -0.00 0.01 -0.04 7.69 7.55 1x3aA5 MET 45 H -0.33 0.38 -0.13 -0.55 8.47 7.84 1x3aA5 MET 45 HA -0.24 0.08 0.66 -0.75 4.52 4.27 1x3aA5 MET 45 HB2 -0.16 0.16 0.12 -0.04 2.15 2.23 1x3aA5 MET 45 HB3 -0.67 -0.04 0.14 -0.04 2.03 1.42 1x3aA5 MET 45 HG2 -0.44 -0.04 0.02 -0.04 2.63 2.14 1x3aA5 MET 45 HG3 -0.53 -0.00 0.03 -0.04 2.56 2.02 1x3aA5 MET 45 HE3 -0.79 -0.01 -0.02 -0.04 2.10 1.24 1x3aA5 TYR 46 H -0.21 0.07 -0.74 -0.55 8.29 6.86 1x3aA5 TYR 46 HA -0.49 0.03 0.46 -0.75 4.56 3.81 1x3aA5 TYR 46 HB2 -1.49 -0.07 -0.03 -0.04 3.06 1.43 1x3aA5 TYR 46 HB3 -0.53 0.09 0.16 -0.04 2.98 2.66 1x3aA5 TYR 46 HD2 -0.17 0.04 -0.01 -0.04 7.15 6.98 1x3aA5 TYR 46 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1x3aA5 PRO 47 HA -0.76 0.08 0.44 -0.51 4.44 3.68 1x3aA5 PRO 47 HB2 -0.25 0.04 -0.04 -0.04 2.28 1.98 1x3aA5 PRO 47 HB3 -0.43 0.03 0.09 -0.04 2.02 1.67 1x3aA5 PRO 47 HG2 -0.20 0.03 0.10 -0.04 2.03 1.92 1x3aA5 PRO 47 HG3 -0.17 0.08 0.11 -0.04 2.03 2.01 1x3aA5 PRO 47 HD2 -0.21 0.04 -0.24 -0.04 3.68 3.23 1x3aA5 PRO 47 HD3 -0.15 0.18 0.14 -0.04 3.65 3.77 1x3aA5 VAL 48 H -0.23 0.27 -0.20 -0.55 8.24 7.54 1x3aA5 VAL 48 HA -0.10 0.04 0.32 -0.75 4.13 3.64 1x3aA5 VAL 48 HB -0.10 0.03 0.02 -0.04 2.12 2.04 1x3aA5 VAL 48 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 1x3aA5 VAL 48 HG23 -0.12 0.02 0.07 -0.04 0.95 0.88 1x3aA5 ALA 49 H -0.26 0.27 -0.71 -0.55 8.40 7.16 1x3aA5 ALA 49 HA -0.13 0.02 0.41 -0.75 4.34 3.89 1x3aA5 ALA 49 HB3 -1.54 0.08 0.07 -0.04 1.41 -0.02 1x3aA5 LEU 50 H -0.29 0.35 -0.14 -0.55 8.37 7.74 1x3aA5 LEU 50 HA 0.06 0.01 0.34 -0.75 4.35 4.00 1x3aA5 LEU 50 HB2 -0.16 0.26 0.17 -0.04 1.64 1.87 1x3aA5 LEU 50 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.52 1x3aA5 LEU 50 HG -0.20 0.12 0.13 -0.04 1.64 1.64 1x3aA5 LEU 50 HD13 -0.22 -0.02 0.03 -0.04 0.93 0.68 1x3aA5 LEU 50 HD23 0.10 -0.01 0.03 -0.04 0.89 0.97 1x3aA5 VAL 51 H -0.07 0.32 -0.56 -0.55 8.24 7.38 1x3aA5 VAL 51 HA 0.00 0.01 0.42 -0.75 4.13 3.81 1x3aA5 VAL 51 HB -0.00 0.24 0.09 -0.04 2.12 2.40 1x3aA5 VAL 51 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 1x3aA5 VAL 51 HG23 -0.04 -0.01 0.00 -0.04 0.95 0.87 1x3aA5 MET 52 H 0.03 0.46 -0.13 -0.55 8.47 8.28 1x3aA5 MET 52 HA 0.10 -0.01 0.46 -0.75 4.52 4.31 1x3aA5 MET 52 HB2 0.16 0.12 0.09 -0.04 2.15 2.48 1x3aA5 MET 52 HB3 0.21 -0.07 0.07 -0.04 2.03 2.19 1x3aA5 MET 52 HG2 0.10 0.08 0.11 -0.04 2.63 2.88 1x3aA5 MET 52 HG3 0.19 -0.03 0.03 -0.04 2.56 2.71 1x3aA5 MET 52 HE3 0.25 -0.00 -0.02 -0.04 2.10 2.28 1x3aA5 LEU 53 H 0.11 0.38 -0.37 -0.55 8.37 7.95 1x3aA5 LEU 53 HA 0.14 0.02 0.34 -0.75 4.35 4.09 1x3aA5 LEU 53 HB2 0.11 0.26 0.16 -0.04 1.64 2.12 1x3aA5 LEU 53 HB3 0.10 -0.06 -0.04 -0.04 1.64 1.59 1x3aA5 LEU 53 HG 0.42 0.06 -0.15 -0.04 1.64 1.93 1x3aA5 LEU 53 HD13 0.29 -0.01 -0.03 -0.04 0.93 1.15 1x3aA5 LEU 53 HD23 0.19 -0.02 -0.20 -0.04 0.89 0.82 1x3aA5 GLN 54 H 0.06 0.32 -0.16 -0.55 8.47 8.14 1x3aA5 GLN 54 HA 0.03 -0.01 0.26 -0.75 4.36 3.89 1x3aA5 GLN 54 HB2 0.03 0.06 0.13 -0.04 2.15 2.32 1x3aA5 GLN 54 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.97 1x3aA5 GLN 54 HG2 0.03 0.15 0.12 -0.04 2.40 2.66 1x3aA5 GLN 54 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 1x3aA5 GLN 54 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 1x3aA5 GLN 54 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1x3aA5 GLU 55 H 0.05 0.24 -0.21 -0.55 8.60 8.13 1x3aA5 GLU 55 HA 0.04 -0.02 0.34 -0.75 4.29 3.90 1x3aA5 GLU 55 HB2 0.07 0.09 0.13 -0.04 2.09 2.33 1x3aA5 GLU 55 HB3 0.06 -0.05 -0.01 -0.04 1.99 1.95 1x3aA5 GLU 55 HG2 0.04 0.02 0.07 -0.04 2.34 2.42 1x3aA5 GLU 55 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 1x3aA5 ASP 56 H 0.08 0.49 -0.13 -0.55 8.40 8.29 1x3aA5 ASP 56 HA 0.06 0.02 0.73 -0.75 4.63 4.69 1x3aA5 ASP 56 HB2 0.11 0.17 0.21 -0.04 2.71 3.15 1x3aA5 ASP 56 HB3 0.10 -0.16 0.07 -0.04 2.70 2.67 1x3aA5 GLU 57 H 0.05 0.26 0.25 -0.55 8.60 8.61 1x3aA5 GLU 57 HA 0.04 0.19 0.50 -0.75 4.29 4.26 1x3aA5 GLU 57 HB2 0.03 -0.03 0.10 -0.04 2.09 2.14 1x3aA5 GLU 57 HB3 0.03 0.14 0.16 -0.04 1.99 2.28 1x3aA5 GLU 57 HG2 0.04 -0.07 0.01 -0.04 2.34 2.28 1x3aA5 GLU 57 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1x3aA5 LEU 58 H 0.05 0.12 -0.10 -0.55 8.37 7.89 1x3aA5 LEU 58 HA 0.05 0.08 0.43 -0.75 4.35 4.15 1x3aA5 LEU 58 HB2 0.07 -0.05 -0.07 -0.04 1.64 1.54 1x3aA5 LEU 58 HB3 0.08 0.26 -0.19 -0.04 1.64 1.75 1x3aA5 LEU 58 HG 0.04 -0.00 -0.01 -0.04 1.64 1.63 1x3aA5 LEU 58 HD13 0.04 -0.03 0.03 -0.04 0.93 0.93 1x3aA5 LEU 58 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 1x3aA5 LEU 59 H 0.07 0.18 -0.67 -0.55 8.37 7.41 1x3aA5 LEU 59 HA 0.12 0.18 0.59 -0.75 4.35 4.49 1x3aA5 LEU 59 HB2 0.08 -0.07 0.05 -0.04 1.64 1.65 1x3aA5 LEU 59 HB3 0.07 0.31 0.11 -0.04 1.64 2.09 1x3aA5 LEU 59 HG -0.03 -0.03 -0.20 -0.04 1.64 1.34 1x3aA5 LEU 59 HD13 -0.35 0.00 -0.00 -0.04 0.93 0.54 1x3aA5 LEU 59 HD23 0.10 0.01 -0.21 -0.04 0.89 0.74 1x3aA5 SER 60 H 0.03 0.33 -0.09 -0.55 8.46 8.18 1x3aA5 SER 60 HA -0.04 0.08 0.56 -0.75 4.49 4.33 1x3aA5 SER 60 HB2 0.00 -0.04 -0.01 -0.04 3.95 3.87 1x3aA5 SER 60 HB3 0.04 0.02 0.04 -0.04 3.93 4.00 1x3aA5 LYS 61 H 0.02 0.55 0.09 -0.55 8.42 8.52 1x3aA5 LYS 61 HA 0.05 0.02 0.36 -0.75 4.32 3.99 1x3aA5 LYS 61 HB2 0.04 -0.03 0.07 -0.04 1.87 1.90 1x3aA5 LYS 61 HB3 0.03 0.10 0.16 -0.04 1.79 2.03 1x3aA5 LYS 61 HG2 0.04 -0.06 0.07 -0.04 1.46 1.46 1x3aA5 LYS 61 HG3 0.03 0.02 -0.29 -0.04 1.46 1.18 1x3aA5 LYS 61 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.57 1x3aA5 LYS 61 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.62 1x3aA5 LYS 61 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1x3aA5 LYS 61 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 1x3aA5 MET 62 H 0.01 0.20 -0.52 -0.55 8.47 7.62 1x3aA5 MET 62 HA -0.00 0.03 0.42 -0.75 4.52 4.21 1x3aA5 MET 62 HB2 0.09 0.11 0.21 -0.04 2.15 2.53 1x3aA5 MET 62 HB3 0.15 -0.05 -0.00 -0.04 2.03 2.09 1x3aA5 MET 62 HG2 0.06 -0.26 0.06 -0.04 2.63 2.45 1x3aA5 MET 62 HG3 0.14 0.38 0.18 -0.04 2.56 3.22 1x3aA5 MET 62 HE3 0.11 0.07 -0.14 -0.04 2.10 2.09 1x3aA5 ARG 63 H -0.22 0.40 -0.17 -0.55 8.46 7.93 1x3aA5 ARG 63 HA -1.05 -0.00 0.27 -0.75 4.34 2.80 1x3aA5 ARG 63 HB2 -0.86 0.12 0.18 -0.04 1.90 1.30 1x3aA5 ARG 63 HB3 -0.43 0.04 0.22 -0.04 1.80 1.59 1x3aA5 ARG 63 HG2 -0.75 0.02 -0.32 -0.04 1.67 0.58 1x3aA5 ARG 63 HG3 -2.51 -0.05 -0.06 -0.04 1.67 -1.00 1x3aA5 ARG 63 HD2 -0.69 -0.09 -0.06 -0.04 3.22 2.34 1x3aA5 ARG 63 HD3 -0.96 0.03 -0.04 -0.04 3.22 2.20 1x3aA5 PHE 64 H -0.09 0.49 -0.23 -0.55 8.34 7.95 1x3aA5 PHE 64 HA -0.23 0.15 0.50 -0.75 4.62 4.28 1x3aA5 PHE 64 HB2 -0.12 -0.05 0.11 -0.04 3.15 3.05 1x3aA5 PHE 64 HB3 -0.11 0.10 0.10 -0.04 3.06 3.11 1x3aA5 PHE 64 HD2 -0.08 0.03 0.05 -0.04 7.28 7.24 1x3aA5 PHE 64 HE2 -0.04 -0.04 0.01 -0.04 7.38 7.27 1x3aA5 PHE 64 HZ -0.03 -0.04 0.00 -0.04 7.32 7.21 1x3aA5 ALA 65 H -0.07 0.39 -0.17 -0.55 8.40 8.01 1x3aA5 ALA 65 HA -0.35 -0.02 0.48 -0.75 4.34 3.70 1x3aA5 ALA 65 HB3 -0.07 0.05 0.15 -0.04 1.41 1.50 1x3aA5 LEU 66 H -0.24 0.51 -0.56 -0.55 8.37 7.53 1x3aA5 LEU 66 HA -0.11 0.10 0.86 -0.75 4.35 4.45 1x3aA5 LEU 66 HB2 -0.18 0.04 -0.09 -0.04 1.64 1.37 1x3aA5 LEU 66 HB3 0.01 -0.12 0.12 -0.04 1.64 1.62 1x3aA5 LEU 66 HG -0.04 0.17 -0.21 -0.04 1.64 1.53 1x3aA5 LEU 66 HD13 0.25 -0.02 -0.05 -0.04 0.93 1.07 1x3aA5 LEU 66 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 1x3aA5 VAL 67 H -0.30 0.46 -0.16 -0.55 8.24 7.70 1x3aA5 VAL 67 HA -0.17 -0.05 0.40 -0.75 4.13 3.55 1x3aA5 VAL 67 HB -0.57 0.11 -0.06 -0.04 2.12 1.57 1x3aA5 VAL 67 HG13 -0.21 -0.05 -0.09 -0.04 0.97 0.58 1x3aA5 VAL 67 HG23 -0.33 -0.06 -0.14 -0.04 0.95 0.37 1x3aA5 PRO 68 HA -0.10 0.34 0.24 -0.51 4.44 4.40 1x3aA5 PRO 68 HB2 -0.06 0.07 -0.09 -0.04 2.28 2.16 1x3aA5 PRO 68 HB3 -0.05 -0.11 0.05 -0.04 2.02 1.86 1x3aA5 PRO 68 HG2 -0.08 0.07 -0.05 -0.04 2.03 1.93 1x3aA5 PRO 68 HG3 -0.04 -0.01 0.05 -0.04 2.03 1.99 1x3aA5 PRO 68 HD2 -0.12 0.17 0.33 -0.04 3.68 4.01 1x3aA5 PRO 68 HD3 -0.04 0.01 0.23 -0.04 3.65 3.82 1x3aA5 LYS 69 H -0.19 0.18 -0.41 -0.55 8.42 7.45 1x3aA5 LYS 69 HA -0.11 -0.01 0.21 -0.75 4.32 3.65 1x3aA5 LYS 69 HB2 -0.19 -0.20 -0.47 -0.04 1.87 0.97 1x3aA5 LYS 69 HB3 -0.11 0.05 -0.09 -0.04 1.79 1.60 1x3aA5 LYS 69 HG2 -0.22 -0.10 -0.03 -0.04 1.46 1.07 1x3aA5 LYS 69 HG3 -0.24 0.15 -0.03 -0.04 1.46 1.29 1x3aA5 LYS 69 HD2 -0.13 -0.04 0.04 -0.04 1.69 1.52 1x3aA5 LYS 69 HD3 -0.10 0.01 0.02 -0.04 1.68 1.57 1x3aA5 LYS 69 HE2 -0.09 0.01 0.02 -0.04 2.99 2.90 1x3aA5 LYS 69 HE3 -0.11 -0.04 -0.01 -0.04 2.99 2.79 1x3aA5 LEU 70 H -0.09 0.24 -0.79 -0.55 8.37 7.18 1x3aA5 LEU 70 HA -0.03 0.06 0.70 -0.75 4.35 4.34 1x3aA5 LEU 70 HB2 0.01 0.14 0.24 -0.04 1.64 2.00 1x3aA5 LEU 70 HB3 0.02 -0.08 0.03 -0.04 1.64 1.57 1x3aA5 LEU 70 HG -0.03 -0.03 0.15 -0.04 1.64 1.69 1x3aA5 LEU 70 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 1x3aA5 LEU 70 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 1x3aA5 VAL 71 H -0.03 0.34 0.16 -0.55 8.24 8.17 1x3aA5 VAL 71 HA -0.01 0.21 0.84 -0.75 4.13 4.42 1x3aA5 VAL 71 HB 0.02 -0.11 0.17 -0.04 2.12 2.16 1x3aA5 VAL 71 HG13 0.03 0.04 -0.20 -0.04 0.97 0.80 1x3aA5 VAL 71 HG23 0.08 0.06 -0.13 -0.04 0.95 0.92 1x3aA5 LYS 72 H -0.01 0.14 0.17 -0.55 8.42 8.17 1x3aA5 LYS 72 HA -0.05 0.13 0.56 -0.75 4.32 4.20 1x3aA5 LYS 72 HB2 -0.06 -0.13 0.06 -0.04 1.87 1.69 1x3aA5 LYS 72 HB3 -0.04 0.13 0.14 -0.04 1.79 1.97 1x3aA5 LYS 72 HG2 -0.01 -0.11 0.22 -0.04 1.46 1.51 1x3aA5 LYS 72 HG3 -0.03 0.02 0.08 -0.04 1.46 1.49 1x3aA5 LYS 72 HD2 -0.02 0.05 0.07 -0.04 1.69 1.75 1x3aA5 LYS 72 HD3 -0.02 0.04 0.14 -0.04 1.68 1.80 1x3aA5 LYS 72 HE2 0.00 -0.05 0.13 -0.04 2.99 3.03 1x3aA5 LYS 72 HE3 -0.00 0.01 0.07 -0.04 2.99 3.03 1x3aA5 GLU 73 H -0.05 0.21 0.17 -0.55 8.60 8.38 1x3aA5 GLU 73 HA -0.17 0.14 0.28 -0.75 4.29 3.78 1x3aA5 GLU 73 HB2 -0.03 0.11 0.07 -0.04 2.09 2.20 1x3aA5 GLU 73 HB3 0.08 -0.07 0.10 -0.04 1.99 2.06 1x3aA5 GLU 73 HG2 0.76 -0.02 -0.40 -0.04 2.34 2.64 1x3aA5 GLU 73 HG3 0.31 0.04 -0.05 -0.04 2.34 2.60 1x3aA5 GLU 74 H -0.11 0.04 -0.33 -0.55 8.60 7.65 1x3aA5 GLU 74 HA -0.78 0.05 0.31 -0.75 4.29 3.11 1x3aA5 GLU 74 HB2 -0.60 0.01 0.07 -0.04 2.09 1.53 1x3aA5 GLU 74 HB3 -0.20 -0.03 0.04 -0.04 1.99 1.76 1x3aA5 GLU 74 HG2 -0.13 0.05 -0.14 -0.04 2.34 2.08 1x3aA5 GLU 74 HG3 -1.12 -0.06 0.02 -0.04 2.34 1.15 1x3aA5 VAL 75 H 0.02 0.13 -0.17 -0.55 8.24 7.66 1x3aA5 VAL 75 HA 0.13 0.04 0.51 -0.75 4.13 4.05 1x3aA5 VAL 75 HB 0.05 0.00 0.18 -0.04 2.12 2.31 1x3aA5 VAL 75 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 1x3aA5 VAL 75 HG23 0.03 -0.03 0.05 -0.04 0.95 0.96 1x3aA5 PHE 76 H 0.15 0.44 -0.04 -0.55 8.34 8.34 1x3aA5 PHE 76 HA -0.01 0.18 0.32 -0.75 4.62 4.36 1x3aA5 PHE 76 HB2 -0.21 0.04 -0.06 -0.04 3.15 2.88 1x3aA5 PHE 76 HB3 -0.27 -0.03 -0.08 -0.04 3.06 2.64 1x3aA5 PHE 76 HD2 -0.83 0.06 -0.25 -0.04 7.28 6.22 1x3aA5 PHE 76 HE2 -2.39 0.00 -0.07 -0.04 7.38 4.88 1x3aA5 PHE 76 HZ -1.32 0.07 0.03 -0.04 7.32 6.05 1x3aA5 TRP 77 H 0.44 0.42 -0.72 -0.55 7.97 7.57 1x3aA5 TRP 77 HA 0.21 0.01 0.47 -0.75 4.62 4.55 1x3aA5 TRP 77 HB2 0.58 0.20 0.10 -0.04 3.23 4.07 1x3aA5 TRP 77 HB3 0.68 -0.06 -0.07 -0.04 3.23 3.74 1x3aA5 TRP 77 HD1 0.62 -0.06 -0.15 -0.04 7.22 7.58 1x3aA5 TRP 77 HE1 0.26 -0.04 -0.05 -0.04 10.20 10.33 1x3aA5 TRP 77 HE3 0.00 -0.05 0.07 -0.04 7.59 7.57 1x3aA5 TRP 77 HZ2 0.06 -0.02 -0.13 -0.04 7.44 7.32 1x3aA5 TRP 77 HZ3 -0.46 -0.02 -0.05 -0.04 7.13 6.56 1x3aA5 TRP 77 HH2 -0.06 0.01 -0.16 -0.04 7.19 6.94 1x3aA5 ARG 78 H 0.29 0.39 0.08 -0.55 8.46 8.67 1x3aA5 ARG 78 HA -1.75 -0.07 0.33 -0.75 4.34 2.10 1x3aA5 ARG 78 HB2 0.01 -0.03 0.13 -0.04 1.90 1.96 1x3aA5 ARG 78 HB3 0.02 0.09 0.23 -0.04 1.80 2.10 1x3aA5 ARG 78 HG2 -0.11 -0.09 -0.01 -0.04 1.67 1.41 1x3aA5 ARG 78 HG3 0.27 -0.03 -0.03 -0.04 1.67 1.84 1x3aA5 ARG 78 HD2 -0.01 0.16 -0.50 -0.04 3.22 2.82 1x3aA5 ARG 78 HD3 0.13 -0.06 -0.14 -0.04 3.22 3.11 1x3aA5 ASN 79 H 0.02 0.51 -0.22 -0.55 8.53 8.29 1x3aA5 ASN 79 HA -0.04 -0.04 0.42 -0.75 4.76 4.34 1x3aA5 ASN 79 HB2 -0.03 -0.00 0.11 -0.04 2.88 2.92 1x3aA5 ASN 79 HB3 -0.06 0.21 0.06 -0.04 2.79 2.96 1x3aA5 ASN 79 HD21 -0.00 0.29 0.07 -0.04 7.03 7.36 1x3aA5 ASN 79 HD22 0.02 -0.25 -0.17 -0.04 7.74 7.29 1x3aA5 TYR 80 H 0.03 0.52 -0.05 -0.55 8.29 8.24 1x3aA5 TYR 80 HA -0.09 -0.03 0.25 -0.75 4.56 3.94 1x3aA5 TYR 80 HB2 -0.21 0.08 0.12 -0.04 3.06 3.00 1x3aA5 TYR 80 HB3 -0.00 0.09 0.19 -0.04 2.98 3.21 1x3aA5 TYR 80 HD2 -0.14 0.02 -0.06 -0.04 7.15 6.92 1x3aA5 TYR 80 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.74 1x3aA5 PHE 81 H 0.26 0.60 -0.27 -0.55 8.34 8.38 1x3aA5 PHE 81 HA -0.05 -0.07 0.41 -0.75 4.62 4.15 1x3aA5 PHE 81 HB2 0.14 0.22 0.13 -0.04 3.15 3.60 1x3aA5 PHE 81 HB3 0.28 -0.09 -0.02 -0.04 3.06 3.19 1x3aA5 PHE 81 HD2 0.29 0.01 -0.04 -0.04 7.28 7.49 1x3aA5 PHE 81 HE2 0.06 0.07 -0.01 -0.04 7.38 7.46 1x3aA5 PHE 81 HZ -0.08 -0.06 -0.07 -0.04 7.32 7.07 1x3aA5 TYR 82 H 0.34 0.57 -0.06 -0.55 8.29 8.58 1x3aA5 TYR 82 HA 0.09 -0.09 0.35 -0.75 4.56 4.16 1x3aA5 TYR 82 HB2 -0.32 0.07 0.21 -0.04 3.06 2.98 1x3aA5 TYR 82 HB3 -0.16 0.15 0.19 -0.04 2.98 3.11 1x3aA5 TYR 82 HD2 -1.38 0.01 -0.08 -0.04 7.15 5.65 1x3aA5 TYR 82 HE2 -0.33 -0.03 -0.04 -0.04 6.85 6.40 1x3aA5 ARG 83 H 0.07 0.48 -0.25 -0.55 8.46 8.22 1x3aA5 ARG 83 HA -0.07 -0.01 0.40 -0.75 4.34 3.90 1x3aA5 ARG 83 HB2 -0.10 0.22 0.11 -0.04 1.90 2.09 1x3aA5 ARG 83 HB3 -0.09 -0.07 -0.05 -0.04 1.80 1.55 1x3aA5 ARG 83 HG2 -0.06 -0.05 -0.03 -0.04 1.67 1.49 1x3aA5 ARG 83 HG3 -0.00 -0.05 -0.00 -0.04 1.67 1.58 1x3aA5 ARG 83 HD2 0.19 -0.06 -0.06 -0.04 3.22 3.25 1x3aA5 ARG 83 HD3 -0.02 0.10 -0.11 -0.04 3.22 3.15 1x3aA5 VAL 84 H -0.13 0.47 -0.03 -0.55 8.24 8.00 1x3aA5 VAL 84 HA -0.08 -0.06 0.43 -0.75 4.13 3.67 1x3aA5 VAL 84 HB 0.10 0.07 0.27 -0.04 2.12 2.52 1x3aA5 VAL 84 HG13 0.05 -0.03 -0.05 -0.04 0.97 0.90 1x3aA5 VAL 84 HG23 -0.49 0.01 0.04 -0.04 0.95 0.46 1x3aA5 SER 85 H 0.09 0.65 -0.00 -0.55 8.46 8.65 1x3aA5 SER 85 HA 0.04 -0.05 0.34 -0.75 4.49 4.06 1x3aA5 SER 85 HB2 0.06 -0.05 0.02 -0.04 3.95 3.95 1x3aA5 SER 85 HB3 0.15 -0.03 0.06 -0.04 3.93 4.06 1x3aA5 LEU 86 H -0.10 0.41 -0.51 -0.55 8.37 7.63 1x3aA5 LEU 86 HA -0.08 -0.02 0.47 -0.75 4.35 3.97 1x3aA5 LEU 86 HB2 -0.11 0.23 0.21 -0.04 1.64 1.92 1x3aA5 LEU 86 HB3 -0.10 -0.08 0.06 -0.04 1.64 1.48 1x3aA5 LEU 86 HG -0.40 0.33 0.12 -0.04 1.64 1.65 1x3aA5 LEU 86 HD13 -0.24 -0.03 -0.06 -0.04 0.93 0.56 1x3aA5 LEU 86 HD23 -0.22 -0.03 -0.01 -0.04 0.89 0.59 1x3aA5 ILE 87 H -0.05 0.60 0.11 -0.55 8.25 8.36 1x3aA5 ILE 87 HA -0.03 -0.00 0.47 -0.75 4.18 3.87 1x3aA5 ILE 87 HB -0.03 0.06 0.24 -0.04 1.89 2.11 1x3aA5 ILE 87 HG12 -0.03 -0.05 0.00 -0.04 1.49 1.37 1x3aA5 ILE 87 HG13 -0.05 0.27 0.07 -0.04 1.21 1.46 1x3aA5 ILE 87 HG23 -0.01 -0.04 -0.01 -0.04 0.93 0.84 1x3aA5 ILE 87 HD13 -0.05 -0.04 -0.14 -0.04 0.88 0.62 1x3aA5 LYS 88 H -0.01 0.73 0.02 -0.55 8.42 8.61 1x3aA5 LYS 88 HA 0.00 -0.04 0.37 -0.75 4.32 3.90 1x3aA5 LYS 88 HB2 0.01 0.05 0.06 -0.04 1.87 1.96 1x3aA5 LYS 88 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.71 1x3aA5 LYS 88 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.37 1x3aA5 LYS 88 HG3 0.02 0.19 -0.23 -0.04 1.46 1.40 1x3aA5 LYS 88 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1x3aA5 LYS 88 HD3 0.06 -0.03 -0.07 -0.04 1.68 1.60 1x3aA5 LYS 88 HE2 0.09 -0.02 -0.07 -0.04 2.99 2.95 1x3aA5 LYS 88 HE3 0.07 -0.02 -0.21 -0.04 2.99 2.79 1x3aA5 GLN 89 H -0.01 0.50 -0.15 -0.55 8.47 8.26 1x3aA5 GLN 89 HA -0.00 -0.02 0.37 -0.75 4.36 3.95 1x3aA5 GLN 89 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.17 1x3aA5 GLN 89 HB3 -0.02 0.07 0.20 -0.04 2.02 2.23 1x3aA5 GLN 89 HG2 -0.01 0.01 -0.18 -0.04 2.40 2.18 1x3aA5 GLN 89 HG3 -0.01 -0.03 -0.04 -0.04 2.39 2.28 1x3aA5 GLN 89 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.89 1x3aA5 GLN 89 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 1x3aA5 SER 90 H -0.02 0.55 -0.05 -0.55 8.46 8.39 1x3aA5 SER 90 HA -0.01 -0.05 0.35 -0.75 4.49 4.02 1x3aA5 SER 90 HB2 -0.02 0.07 0.20 -0.04 3.95 4.15 1x3aA5 SER 90 HB3 -0.02 -0.04 0.24 -0.04 3.93 4.07 1x3aA5 ALA 91 H -0.01 0.58 -0.09 -0.55 8.40 8.34 1x3aA5 ALA 91 HA -0.00 -0.07 0.31 -0.75 4.34 3.82 1x3aA5 ALA 91 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1x3aA5 GLN 92 H -0.01 0.14 -0.53 -0.55 8.47 7.53 1x3aA5 GLN 92 HA -0.00 0.00 0.57 -0.75 4.36 4.18 1x3aA5 GLN 92 HB2 -0.00 0.27 -0.25 -0.04 2.15 2.13 1x3aA5 GLN 92 HB3 -0.01 -0.04 -0.09 -0.04 2.02 1.85 1x3aA5 GLN 92 HG2 -0.00 -0.17 0.11 -0.04 2.40 2.29 1x3aA5 GLN 92 HG3 -0.00 0.04 0.12 -0.04 2.39 2.51 1x3aA5 GLN 92 HE21 -0.00 0.09 0.01 -0.04 6.97 7.02 1x3aA5 GLN 92 HE22 -0.00 -0.05 0.00 -0.04 7.69 7.60 1x3aA5 LEU 93 H -0.00 0.13 0.10 -0.55 8.37 8.06 1x3aA5 LEU 93 HA -0.00 0.04 0.33 -0.75 4.35 3.96 1x3aA5 LEU 93 HB2 -0.01 -0.05 -0.20 -0.04 1.64 1.34 1x3aA5 LEU 93 HB3 -0.01 0.15 0.22 -0.04 1.64 1.96 1x3aA5 LEU 93 HG -0.00 -0.00 0.05 -0.04 1.64 1.64 1x3aA5 LEU 93 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1x3aA5 LEU 93 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1x3aA5 THR 94 H -0.00 -0.01 -0.14 -0.55 8.28 7.58 1x3aA5 THR 94 HA -0.01 0.14 0.47 -0.75 4.39 4.23 1x3aA5 THR 94 HB -0.00 -0.02 -0.13 -0.04 4.32 4.12 1x3aA5 THR 94 HG23 -0.00 -0.00 -0.22 -0.04 1.22 0.96 1x3aA5 SER 95 H -0.01 0.10 0.11 -0.55 8.46 8.11 1x3aA5 SER 95 HA -0.00 0.18 0.80 -0.75 4.49 4.70 1x3aA5 SER 95 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1x3aA5 SER 95 HB3 -0.01 -0.01 -0.00 -0.04 3.93 3.87 1x3aA5 GLY 96 H -0.00 0.13 0.08 -0.55 8.43 8.09 1x3aA5 GLY 96 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 1x3aA5 GLY 96 HA3 0.00 0.18 0.86 -0.51 4.01 4.54 1x3aA5 PRO 97 HA 0.00 0.10 0.45 -0.51 4.44 4.48 1x3aA5 PRO 97 HB2 0.00 0.03 -0.01 -0.04 2.28 2.27 1x3aA5 PRO 97 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1x3aA5 PRO 97 HG2 0.00 0.02 0.05 -0.04 2.03 2.07 1x3aA5 PRO 97 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 1x3aA5 PRO 97 HD2 0.00 0.10 0.22 -0.04 3.68 3.97 1x3aA5 PRO 97 HD3 0.00 0.11 0.17 -0.04 3.65 3.90 1x3aA5 SER 98 H 0.00 -0.02 -0.30 -0.55 8.46 7.59 1x3aA5 SER 98 HA 0.00 0.02 0.27 -0.75 4.49 4.02 1x3aA5 SER 98 HB2 0.00 0.03 -0.14 -0.04 3.95 3.80 1x3aA5 SER 98 HB3 0.00 -0.01 0.06 -0.04 3.93 3.95 1x3aA5 SER 99 H 0.00 0.16 0.16 -0.55 8.46 8.24 1x3aA5 SER 99 HA 0.00 0.19 0.65 -0.75 4.49 4.57 1x3aA5 SER 99 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.86 1x3aA5 SER 99 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 1x3aA5 GLY 100 H 0.00 0.25 0.02 -0.55 8.43 8.16 1x3aA5 GLY 100 HA2 0.00 0.23 0.56 -0.51 4.01 4.29 1x3aA5 GLY 100 HA3 0.00 0.01 0.11 -0.51 4.01 3.62