============================================================================= 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 -2.960 -10.926 -5.529 -99.200 -91.000 PHE 38 1.000 8.395 -3.504 0.661 -99.200 -91.000 PHE 40 1.000 5.839 -8.008 4.167 -99.200 -91.000 PHE 42 1.000 3.199 -13.617 7.340 -99.200 -91.000 TYR 46 0.840 -1.153 -13.409 10.341 -99.200 -91.000 PHE 64 1.000 -9.234 -20.346 0.661 -99.200 -91.000 PHE 76 1.000 -1.960 -12.264 -1.916 -99.200 -91.000 TRP 77 1.040 -1.216 -11.586 3.518 -99.200 -91.000 TRP6 77 1.020 -2.887 -10.134 2.704 -99.200 -91.000 TYR 80 0.840 -2.619 -6.187 -1.811 -99.200 -91.000 PHE 81 1.000 0.400 -4.903 3.408 -99.200 -91.000 TYR 82 0.840 8.070 -3.432 -4.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3aA1 GLY 1 HA2 0.00 -0.10 0.24 -0.51 4.01 3.65 1x3aA1 GLY 1 HA3 0.00 -0.02 0.17 -0.51 4.01 3.65 1x3aA1 SER 2 H 0.00 0.06 0.11 -0.55 8.46 8.09 1x3aA1 SER 2 HA 0.00 0.22 0.84 -0.75 4.49 4.81 1x3aA1 SER 2 HB2 0.00 -0.04 0.03 -0.04 3.95 3.90 1x3aA1 SER 2 HB3 0.00 -0.05 0.07 -0.04 3.93 3.90 1x3aA1 SER 3 H 0.00 0.20 0.06 -0.55 8.46 8.18 1x3aA1 SER 3 HA 0.00 0.05 0.67 -0.75 4.49 4.46 1x3aA1 SER 3 HB2 0.00 0.08 -0.30 -0.04 3.95 3.69 1x3aA1 SER 3 HB3 0.00 -0.00 0.08 -0.04 3.93 3.96 1x3aA1 GLY 4 H 0.00 0.05 0.13 -0.55 8.43 8.06 1x3aA1 GLY 4 HA2 0.00 0.24 0.97 -0.51 4.01 4.71 1x3aA1 GLY 4 HA3 0.00 -0.00 0.29 -0.51 4.01 3.79 1x3aA1 SER 5 H 0.00 -0.03 0.17 -0.55 8.46 8.06 1x3aA1 SER 5 HA 0.00 0.10 0.60 -0.75 4.49 4.44 1x3aA1 SER 5 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 1x3aA1 SER 5 HB3 0.00 -0.00 0.10 -0.04 3.93 3.98 1x3aA1 SER 6 H 0.00 0.05 0.16 -0.55 8.46 8.12 1x3aA1 SER 6 HA 0.00 0.23 0.94 -0.75 4.49 4.91 1x3aA1 SER 6 HB2 0.00 0.07 -0.08 -0.04 3.95 3.90 1x3aA1 SER 6 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 1x3aA1 GLY 7 H 0.00 0.09 0.11 -0.55 8.43 8.08 1x3aA1 GLY 7 HA2 0.00 0.01 0.38 -0.51 4.01 3.90 1x3aA1 GLY 7 HA3 0.00 0.15 0.71 -0.51 4.01 4.36 1x3aA1 THR 8 H 0.00 0.32 -0.08 -0.55 8.28 7.97 1x3aA1 THR 8 HA 0.00 -0.03 0.38 -0.75 4.39 3.99 1x3aA1 THR 8 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 1x3aA1 THR 8 HG23 0.00 -0.05 0.03 -0.04 1.22 1.16 1x3aA1 ASN 9 H 0.00 0.04 0.18 -0.55 8.53 8.20 1x3aA1 ASN 9 HA 0.00 0.16 0.38 -0.75 4.76 4.55 1x3aA1 ASN 9 HB2 0.00 -0.06 -0.06 -0.04 2.88 2.72 1x3aA1 ASN 9 HB3 0.00 0.09 0.11 -0.04 2.79 2.96 1x3aA1 ASN 9 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 1x3aA1 ASN 9 HD22 0.00 0.03 0.04 -0.04 7.74 7.76 1x3aA1 ASP 10 H 0.00 0.25 0.13 -0.55 8.40 8.23 1x3aA1 ASP 10 HA 0.00 0.09 0.55 -0.75 4.63 4.52 1x3aA1 ASP 10 HB2 -0.00 0.08 0.26 -0.04 2.71 3.00 1x3aA1 ASP 10 HB3 -0.00 -0.06 0.17 -0.04 2.70 2.76 1x3aA1 GLU 11 H 0.00 0.69 0.02 -0.55 8.60 8.77 1x3aA1 GLU 11 HA 0.01 0.20 0.82 -0.75 4.29 4.56 1x3aA1 GLU 11 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 1x3aA1 GLU 11 HB3 0.00 0.01 -0.11 -0.04 1.99 1.86 1x3aA1 GLU 11 HG2 0.01 0.10 -0.00 -0.04 2.34 2.40 1x3aA1 GLU 11 HG3 0.01 0.01 -0.33 -0.04 2.34 1.99 1x3aA1 GLU 12 H 0.01 0.18 0.11 -0.55 8.60 8.36 1x3aA1 GLU 12 HA 0.01 0.13 0.41 -0.75 4.29 4.08 1x3aA1 GLU 12 HB2 0.01 0.05 0.03 -0.04 2.09 2.14 1x3aA1 GLU 12 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 1x3aA1 GLU 12 HG2 0.00 0.00 0.11 -0.04 2.34 2.42 1x3aA1 GLU 12 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.20 1x3aA1 THR 13 H 0.01 0.05 -0.46 -0.55 8.28 7.33 1x3aA1 THR 13 HA 0.01 0.16 0.64 -0.75 4.39 4.44 1x3aA1 THR 13 HB 0.00 0.05 -0.01 -0.04 4.32 4.32 1x3aA1 THR 13 HG23 0.00 0.00 -0.06 -0.04 1.22 1.12 1x3aA1 ILE 14 H 0.01 0.12 -0.28 -0.55 8.25 7.55 1x3aA1 ILE 14 HA 0.00 0.06 0.28 -0.75 4.18 3.77 1x3aA1 ILE 14 HB 0.01 0.17 0.14 -0.04 1.89 2.16 1x3aA1 ILE 14 HG12 -0.00 0.05 0.01 -0.04 1.49 1.50 1x3aA1 ILE 14 HG13 0.00 0.22 0.25 -0.04 1.21 1.64 1x3aA1 ILE 14 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1x3aA1 ILE 14 HD13 0.00 0.01 0.07 -0.04 0.88 0.92 1x3aA1 GLN 15 H 0.02 0.23 -0.64 -0.55 8.47 7.53 1x3aA1 GLN 15 HA 0.04 0.07 0.45 -0.75 4.36 4.16 1x3aA1 GLN 15 HB2 0.03 0.04 0.02 -0.04 2.15 2.20 1x3aA1 GLN 15 HB3 0.03 0.08 -0.02 -0.04 2.02 2.07 1x3aA1 GLN 15 HG2 0.05 -0.02 0.02 -0.04 2.40 2.41 1x3aA1 GLN 15 HG3 0.04 0.01 -0.03 -0.04 2.39 2.37 1x3aA1 GLN 15 HE21 0.07 0.01 -0.06 -0.04 6.97 6.94 1x3aA1 GLN 15 HE22 0.05 0.00 -0.08 -0.04 7.69 7.63 1x3aA1 GLN 16 H 0.02 0.21 -0.13 -0.55 8.47 8.02 1x3aA1 GLN 16 HA 0.02 0.03 0.39 -0.75 4.36 4.05 1x3aA1 GLN 16 HB2 0.01 0.09 0.17 -0.04 2.15 2.37 1x3aA1 GLN 16 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1x3aA1 GLN 16 HG2 0.01 0.09 0.19 -0.04 2.40 2.65 1x3aA1 GLN 16 HG3 0.01 -0.03 0.08 -0.04 2.39 2.40 1x3aA1 GLN 16 HE21 0.01 0.06 0.03 -0.04 6.97 7.04 1x3aA1 GLN 16 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 1x3aA1 GLN 17 H 0.01 0.49 -0.34 -0.55 8.47 8.08 1x3aA1 GLN 17 HA -0.00 0.05 0.47 -0.75 4.36 4.13 1x3aA1 GLN 17 HB2 -0.01 0.13 0.08 -0.04 2.15 2.31 1x3aA1 GLN 17 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.94 1x3aA1 GLN 17 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.29 1x3aA1 GLN 17 HG3 -0.00 0.06 -0.10 -0.04 2.39 2.31 1x3aA1 GLN 17 HE21 -0.02 0.04 -0.02 -0.04 6.97 6.93 1x3aA1 GLN 17 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.58 1x3aA1 ILE 18 H 0.01 0.44 -0.08 -0.55 8.25 8.08 1x3aA1 ILE 18 HA -0.02 0.02 0.35 -0.75 4.18 3.78 1x3aA1 ILE 18 HB 0.06 0.11 0.10 -0.04 1.89 2.11 1x3aA1 ILE 18 HG12 -0.02 -0.08 0.08 -0.04 1.49 1.42 1x3aA1 ILE 18 HG13 0.00 0.19 0.20 -0.04 1.21 1.56 1x3aA1 ILE 18 HG23 0.05 -0.02 0.06 -0.04 0.93 0.98 1x3aA1 ILE 18 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.77 1x3aA1 LEU 19 H 0.04 0.23 -0.94 -0.55 8.37 7.16 1x3aA1 LEU 19 HA 0.11 0.05 0.59 -0.75 4.35 4.34 1x3aA1 LEU 19 HB2 0.04 0.27 0.14 -0.04 1.64 2.06 1x3aA1 LEU 19 HB3 0.05 -0.08 -0.01 -0.04 1.64 1.56 1x3aA1 LEU 19 HG 0.06 0.22 -0.04 -0.04 1.64 1.84 1x3aA1 LEU 19 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.86 1x3aA1 LEU 19 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.89 1x3aA1 ALA 20 H 0.03 0.40 -0.01 -0.55 8.40 8.27 1x3aA1 ALA 20 HA 0.01 0.01 0.36 -0.75 4.34 3.96 1x3aA1 ALA 20 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1x3aA1 LEU 21 H 0.03 0.26 -0.59 -0.55 8.37 7.54 1x3aA1 LEU 21 HA -0.07 0.00 0.33 -0.75 4.35 3.85 1x3aA1 LEU 21 HB2 0.22 0.18 0.02 -0.04 1.64 2.03 1x3aA1 LEU 21 HB3 0.08 -0.02 -0.05 -0.04 1.64 1.62 1x3aA1 LEU 21 HG -0.03 0.07 -0.05 -0.04 1.64 1.59 1x3aA1 LEU 21 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.64 1x3aA1 LEU 21 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 1x3aA1 SER 22 H 0.12 0.30 -0.23 -0.55 8.46 8.11 1x3aA1 SER 22 HA 0.19 0.06 0.35 -0.75 4.49 4.34 1x3aA1 SER 22 HB2 0.10 0.17 0.08 -0.04 3.95 4.26 1x3aA1 SER 22 HB3 0.12 -0.15 -0.24 -0.04 3.93 3.62 1x3aA1 ALA 23 H 0.03 0.29 -0.47 -0.55 8.40 7.70 1x3aA1 ALA 23 HA 0.04 0.04 0.46 -0.75 4.34 4.12 1x3aA1 ALA 23 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1x3aA1 ASP 24 H -0.08 0.49 -0.85 -0.55 8.40 7.42 1x3aA1 ASP 24 HA -0.06 0.09 0.93 -0.75 4.63 4.83 1x3aA1 ASP 24 HB2 -0.08 0.09 -0.08 -0.04 2.71 2.60 1x3aA1 ASP 24 HB3 -0.20 0.13 0.10 -0.04 2.70 2.69 1x3aA1 LYS 25 H -0.06 0.07 0.19 -0.55 8.42 8.07 1x3aA1 LYS 25 HA 0.06 0.29 0.92 -0.75 4.32 4.84 1x3aA1 LYS 25 HB2 0.14 0.05 0.05 -0.04 1.87 2.07 1x3aA1 LYS 25 HB3 0.08 0.08 -0.03 -0.04 1.79 1.87 1x3aA1 LYS 25 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 1x3aA1 LYS 25 HG3 0.01 0.01 -0.22 -0.04 1.46 1.22 1x3aA1 LYS 25 HD2 0.04 0.04 -0.03 -0.04 1.69 1.70 1x3aA1 LYS 25 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1x3aA1 LYS 25 HE2 0.03 -0.04 -0.13 -0.04 2.99 2.82 1x3aA1 LYS 25 HE3 0.07 0.02 -0.06 -0.04 2.99 2.98 1x3aA1 ARG 26 H -0.07 0.04 0.15 -0.55 8.46 8.03 1x3aA1 ARG 26 HA -0.02 0.12 0.40 -0.75 4.34 4.08 1x3aA1 ARG 26 HB2 -0.06 -0.02 0.12 -0.04 1.90 1.90 1x3aA1 ARG 26 HB3 -0.04 0.06 -0.01 -0.04 1.80 1.77 1x3aA1 ARG 26 HG2 -0.02 0.04 0.04 -0.04 1.67 1.68 1x3aA1 ARG 26 HG3 -0.02 0.03 0.06 -0.04 1.67 1.71 1x3aA1 ARG 26 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.18 1x3aA1 ARG 26 HD3 -0.03 -0.01 0.09 -0.04 3.22 3.23 1x3aA1 ASN 27 H -0.22 0.04 -0.52 -0.55 8.53 7.28 1x3aA1 ASN 27 HA -0.11 0.10 0.39 -0.75 4.76 4.38 1x3aA1 ASN 27 HB2 -0.17 0.04 -0.04 -0.04 2.88 2.66 1x3aA1 ASN 27 HB3 -0.24 -0.05 -0.03 -0.04 2.79 2.42 1x3aA1 ASN 27 HD21 -0.56 -0.16 -0.11 -0.04 7.03 6.17 1x3aA1 ASN 27 HD22 -1.63 0.12 -0.04 -0.04 7.74 6.16 1x3aA1 PHE 28 H -0.42 0.11 -0.29 -0.55 8.34 7.20 1x3aA1 PHE 28 HA -0.32 0.03 0.34 -0.75 4.62 3.91 1x3aA1 PHE 28 HB2 -0.02 0.12 0.12 -0.04 3.15 3.34 1x3aA1 PHE 28 HB3 0.01 -0.04 0.04 -0.04 3.06 3.03 1x3aA1 PHE 28 HD2 -0.51 -0.03 0.05 -0.04 7.28 6.75 1x3aA1 PHE 28 HE2 -0.39 -0.02 -0.00 -0.04 7.38 6.93 1x3aA1 PHE 28 HZ -0.07 -0.06 0.04 -0.04 7.32 7.19 1x3aA1 LEU 29 H 0.04 0.16 -0.44 -0.55 8.37 7.59 1x3aA1 LEU 29 HA 0.04 0.06 0.52 -0.75 4.35 4.21 1x3aA1 LEU 29 HB2 0.02 -0.00 0.09 -0.04 1.64 1.71 1x3aA1 LEU 29 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.50 1x3aA1 LEU 29 HG 0.07 -0.01 -0.07 -0.04 1.64 1.58 1x3aA1 LEU 29 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1x3aA1 LEU 29 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1x3aA1 ARG 30 H -0.02 0.44 -0.04 -0.55 8.46 8.28 1x3aA1 ARG 30 HA -0.02 -0.08 0.40 -0.75 4.34 3.88 1x3aA1 ARG 30 HB2 -0.04 0.18 0.17 -0.04 1.90 2.17 1x3aA1 ARG 30 HB3 -0.03 0.00 0.03 -0.04 1.80 1.75 1x3aA1 ARG 30 HG2 -0.02 0.02 -0.10 -0.04 1.67 1.53 1x3aA1 ARG 30 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.63 1x3aA1 ARG 30 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1x3aA1 ARG 30 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.05 1x3aA1 ASP 31 H -0.05 0.10 0.21 -0.55 8.40 8.11 1x3aA1 ASP 31 HA -0.12 0.20 0.89 -0.75 4.63 4.85 1x3aA1 ASP 31 HB2 -0.08 0.07 0.03 -0.04 2.71 2.69 1x3aA1 ASP 31 HB3 -0.05 0.03 -0.00 -0.04 2.70 2.64 1x3aA1 PRO 32 HA -0.29 0.04 0.44 -0.51 4.44 4.12 1x3aA1 PRO 32 HB2 -0.57 0.12 0.01 -0.04 2.28 1.80 1x3aA1 PRO 32 HB3 -2.11 -0.03 0.08 -0.04 2.02 -0.07 1x3aA1 PRO 32 HG2 -0.32 0.06 0.08 -0.04 2.03 1.81 1x3aA1 PRO 32 HG3 -0.92 0.01 0.06 -0.04 2.03 1.13 1x3aA1 PRO 32 HD2 -0.22 0.07 0.22 -0.04 3.68 3.72 1x3aA1 PRO 32 HD3 -0.43 0.16 0.17 -0.04 3.65 3.51 1x3aA1 PRO 33 HA -0.04 0.12 0.41 -0.51 4.44 4.42 1x3aA1 PRO 33 HB2 -0.01 -0.20 0.15 -0.04 2.28 2.18 1x3aA1 PRO 33 HB3 -0.02 0.08 0.15 -0.04 2.02 2.20 1x3aA1 PRO 33 HG2 0.00 -0.08 -0.03 -0.04 2.03 1.88 1x3aA1 PRO 33 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1x3aA1 PRO 33 HD2 -0.10 0.09 0.18 -0.04 3.68 3.81 1x3aA1 PRO 33 HD3 -0.05 0.18 0.20 -0.04 3.65 3.94 1x3aA1 ALA 34 H -0.01 0.05 0.17 -0.55 8.40 8.07 1x3aA1 ALA 34 HA 0.01 0.27 0.71 -0.75 4.34 4.57 1x3aA1 ALA 34 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1x3aA1 GLY 35 H 0.01 -0.01 0.09 -0.55 8.43 7.98 1x3aA1 GLY 35 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 1x3aA1 GLY 35 HA3 0.02 -0.00 0.28 -0.51 4.01 3.80 1x3aA1 VAL 36 H 0.03 -0.05 -0.58 -0.55 8.24 7.09 1x3aA1 VAL 36 HA 0.08 0.00 0.40 -0.75 4.13 3.86 1x3aA1 VAL 36 HB 0.09 -0.04 -0.02 -0.04 2.12 2.10 1x3aA1 VAL 36 HG13 0.01 -0.04 -0.16 -0.04 0.97 0.75 1x3aA1 VAL 36 HG23 0.21 0.01 -0.20 -0.04 0.95 0.93 1x3aA1 GLN 37 H 0.10 0.11 0.13 -0.55 8.47 8.26 1x3aA1 GLN 37 HA 0.09 0.18 0.60 -0.75 4.36 4.49 1x3aA1 GLN 37 HB2 0.07 -0.02 0.23 -0.04 2.15 2.38 1x3aA1 GLN 37 HB3 0.06 -0.05 0.13 -0.04 2.02 2.12 1x3aA1 GLN 37 HG2 0.05 0.02 -0.01 -0.04 2.40 2.42 1x3aA1 GLN 37 HG3 0.05 0.13 0.03 -0.04 2.39 2.56 1x3aA1 GLN 37 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 1x3aA1 GLN 37 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 1x3aA1 PHE 38 H 0.23 0.49 -0.04 -0.55 8.34 8.46 1x3aA1 PHE 38 HA 0.12 0.16 0.79 -0.75 4.62 4.93 1x3aA1 PHE 38 HB2 0.21 -0.01 -0.11 -0.04 3.15 3.20 1x3aA1 PHE 38 HB3 0.07 0.06 0.15 -0.04 3.06 3.30 1x3aA1 PHE 38 HD2 0.16 0.01 -0.01 -0.04 7.28 7.40 1x3aA1 PHE 38 HE2 0.09 0.02 -0.03 -0.04 7.38 7.42 1x3aA1 PHE 38 HZ 0.24 -0.04 -0.15 -0.04 7.32 7.32 1x3aA1 ASN 39 H -0.05 0.28 -0.12 -0.55 8.53 8.09 1x3aA1 ASN 39 HA -0.02 0.08 0.46 -0.75 4.76 4.52 1x3aA1 ASN 39 HB2 -0.08 -0.00 0.18 -0.04 2.88 2.93 1x3aA1 ASN 39 HB3 -0.05 -0.01 0.02 -0.04 2.79 2.72 1x3aA1 ASN 39 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.95 1x3aA1 ASN 39 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1x3aA1 PHE 40 H 0.03 0.39 0.30 -0.55 8.34 8.51 1x3aA1 PHE 40 HA -0.29 0.13 0.81 -0.75 4.62 4.52 1x3aA1 PHE 40 HB2 -0.43 0.03 -0.04 -0.04 3.15 2.68 1x3aA1 PHE 40 HB3 0.06 0.09 0.13 -0.04 3.06 3.29 1x3aA1 PHE 40 HD2 0.16 0.00 -0.07 -0.04 7.28 7.33 1x3aA1 PHE 40 HE2 0.43 -0.01 -0.12 -0.04 7.38 7.64 1x3aA1 PHE 40 HZ 0.60 0.01 -0.28 -0.04 7.32 7.60 1x3aA1 ASP 41 H -0.55 0.23 0.09 -0.55 8.40 7.62 1x3aA1 ASP 41 HA -0.28 0.18 0.91 -0.75 4.63 4.69 1x3aA1 ASP 41 HB2 -0.26 0.04 0.16 -0.04 2.71 2.61 1x3aA1 ASP 41 HB3 -0.18 -0.09 -0.01 -0.04 2.70 2.38 1x3aA1 PHE 42 H -0.16 0.28 0.06 -0.55 8.34 7.97 1x3aA1 PHE 42 HA -0.07 0.17 0.25 -0.75 4.62 4.22 1x3aA1 PHE 42 HB2 0.40 0.11 0.05 -0.04 3.15 3.67 1x3aA1 PHE 42 HB3 0.07 -0.06 0.18 -0.04 3.06 3.21 1x3aA1 PHE 42 HD2 0.30 0.02 -0.00 -0.04 7.28 7.56 1x3aA1 PHE 42 HE2 0.19 0.08 -0.12 -0.04 7.38 7.49 1x3aA1 PHE 42 HZ -0.20 0.03 -0.10 -0.04 7.32 7.02 1x3aA1 ASP 43 H 0.28 0.15 0.02 -0.55 8.40 8.30 1x3aA1 ASP 43 HA -0.25 0.06 0.32 -0.75 4.63 4.00 1x3aA1 ASP 43 HB2 0.04 0.06 0.08 -0.04 2.71 2.84 1x3aA1 ASP 43 HB3 0.12 -0.02 0.11 -0.04 2.70 2.87 1x3aA1 GLN 44 H -0.18 -0.06 -1.11 -0.55 8.47 6.58 1x3aA1 GLN 44 HA -0.12 0.08 0.58 -0.75 4.36 4.14 1x3aA1 GLN 44 HB2 -0.23 0.09 0.14 -0.04 2.15 2.11 1x3aA1 GLN 44 HB3 -0.17 0.01 0.01 -0.04 2.02 1.83 1x3aA1 GLN 44 HG2 -0.10 -0.07 -0.06 -0.04 2.40 2.12 1x3aA1 GLN 44 HG3 -0.12 0.00 0.01 -0.04 2.39 2.24 1x3aA1 GLN 44 HE21 -0.07 -0.02 -0.05 -0.04 6.97 6.80 1x3aA1 GLN 44 HE22 -0.06 0.01 0.02 -0.04 7.69 7.61 1x3aA1 MET 45 H -0.28 0.67 0.30 -0.55 8.47 8.62 1x3aA1 MET 45 HA -0.15 0.05 0.70 -0.75 4.52 4.37 1x3aA1 MET 45 HB2 0.25 0.03 0.04 -0.04 2.15 2.43 1x3aA1 MET 45 HB3 -0.08 -0.03 0.15 -0.04 2.03 2.03 1x3aA1 MET 45 HG2 -0.30 0.02 0.06 -0.04 2.63 2.37 1x3aA1 MET 45 HG3 -0.17 -0.03 0.01 -0.04 2.56 2.34 1x3aA1 MET 45 HE3 -0.99 -0.01 0.00 -0.04 2.10 1.06 1x3aA1 TYR 46 H -0.24 0.31 -0.64 -0.55 8.29 7.17 1x3aA1 TYR 46 HA -0.58 0.05 0.38 -0.75 4.56 3.66 1x3aA1 TYR 46 HB2 -1.92 -0.14 -0.23 -0.04 3.06 0.73 1x3aA1 TYR 46 HB3 -0.59 0.18 -0.01 -0.04 2.98 2.53 1x3aA1 TYR 46 HD2 -0.15 0.05 -0.03 -0.04 7.15 6.97 1x3aA1 TYR 46 HE2 0.05 0.00 -0.05 -0.04 6.85 6.81 1x3aA1 PRO 47 HA -0.80 0.09 0.46 -0.51 4.44 3.67 1x3aA1 PRO 47 HB2 -0.27 0.03 -0.02 -0.04 2.28 1.98 1x3aA1 PRO 47 HB3 -0.47 0.04 0.10 -0.04 2.02 1.64 1x3aA1 PRO 47 HG2 -0.21 0.03 0.14 -0.04 2.03 1.95 1x3aA1 PRO 47 HG3 -0.18 0.08 0.13 -0.04 2.03 2.02 1x3aA1 PRO 47 HD2 -0.23 0.12 -0.16 -0.04 3.68 3.37 1x3aA1 PRO 47 HD3 -0.20 0.15 0.14 -0.04 3.65 3.71 1x3aA1 VAL 48 H -0.24 0.31 -0.15 -0.55 8.24 7.62 1x3aA1 VAL 48 HA -0.11 0.03 0.33 -0.75 4.13 3.63 1x3aA1 VAL 48 HB -0.08 0.05 0.02 -0.04 2.12 2.08 1x3aA1 VAL 48 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 1x3aA1 VAL 48 HG23 -0.11 0.05 0.10 -0.04 0.95 0.94 1x3aA1 ALA 49 H -0.36 0.22 -0.97 -0.55 8.40 6.74 1x3aA1 ALA 49 HA -0.25 0.05 0.51 -0.75 4.34 3.90 1x3aA1 ALA 49 HB3 -1.91 0.08 0.08 -0.04 1.41 -0.38 1x3aA1 LEU 50 H -0.32 0.54 -0.13 -0.55 8.37 7.90 1x3aA1 LEU 50 HA -0.01 0.03 0.42 -0.75 4.35 4.04 1x3aA1 LEU 50 HB2 -0.17 0.21 0.19 -0.04 1.64 1.83 1x3aA1 LEU 50 HB3 -0.07 -0.06 0.05 -0.04 1.64 1.52 1x3aA1 LEU 50 HG -0.29 0.10 0.14 -0.04 1.64 1.55 1x3aA1 LEU 50 HD13 -0.30 -0.01 0.04 -0.04 0.93 0.62 1x3aA1 LEU 50 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 1x3aA1 VAL 51 H -0.09 0.31 -0.36 -0.55 8.24 7.55 1x3aA1 VAL 51 HA -0.01 0.05 0.44 -0.75 4.13 3.86 1x3aA1 VAL 51 HB -0.01 0.19 0.06 -0.04 2.12 2.31 1x3aA1 VAL 51 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.85 1x3aA1 VAL 51 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.85 1x3aA1 MET 52 H 0.01 0.27 -0.39 -0.55 8.47 7.82 1x3aA1 MET 52 HA 0.10 0.05 0.49 -0.75 4.52 4.41 1x3aA1 MET 52 HB2 0.17 0.17 0.10 -0.04 2.15 2.55 1x3aA1 MET 52 HB3 0.23 -0.03 0.08 -0.04 2.03 2.26 1x3aA1 MET 52 HG2 0.09 0.02 0.05 -0.04 2.63 2.76 1x3aA1 MET 52 HG3 0.19 0.00 0.04 -0.04 2.56 2.75 1x3aA1 MET 52 HE3 0.25 -0.00 -0.02 -0.04 2.10 2.29 1x3aA1 LEU 53 H 0.09 0.26 -0.44 -0.55 8.37 7.74 1x3aA1 LEU 53 HA 0.14 0.11 0.47 -0.75 4.35 4.33 1x3aA1 LEU 53 HB2 0.10 0.12 0.20 -0.04 1.64 2.02 1x3aA1 LEU 53 HB3 0.10 -0.05 -0.03 -0.04 1.64 1.61 1x3aA1 LEU 53 HG 0.46 0.16 -0.04 -0.04 1.64 2.17 1x3aA1 LEU 53 HD13 0.31 -0.02 -0.08 -0.04 0.93 1.10 1x3aA1 LEU 53 HD23 0.19 -0.03 -0.14 -0.04 0.89 0.87 1x3aA1 GLN 54 H 0.04 0.40 0.01 -0.55 8.47 8.38 1x3aA1 GLN 54 HA 0.02 0.01 0.27 -0.75 4.36 3.90 1x3aA1 GLN 54 HB2 0.01 -0.01 -0.03 -0.04 2.15 2.08 1x3aA1 GLN 54 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 1x3aA1 GLN 54 HG2 0.00 -0.04 0.06 -0.04 2.40 2.38 1x3aA1 GLN 54 HG3 0.02 0.01 0.11 -0.04 2.39 2.49 1x3aA1 GLN 54 HE21 0.01 -0.11 0.12 -0.04 6.97 6.95 1x3aA1 GLN 54 HE22 0.01 -0.06 0.02 -0.04 7.69 7.63 1x3aA1 GLU 55 H 0.04 0.25 -0.46 -0.55 8.60 7.89 1x3aA1 GLU 55 HA 0.03 0.02 0.40 -0.75 4.29 3.98 1x3aA1 GLU 55 HB2 0.04 -0.06 0.03 -0.04 2.09 2.06 1x3aA1 GLU 55 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 1x3aA1 GLU 55 HG2 0.08 -0.01 0.03 -0.04 2.34 2.40 1x3aA1 GLU 55 HG3 0.08 0.04 -0.18 -0.04 2.34 2.24 1x3aA1 ASP 56 H 0.07 0.32 -0.42 -0.55 8.40 7.82 1x3aA1 ASP 56 HA 0.06 0.08 0.96 -0.75 4.63 4.98 1x3aA1 ASP 56 HB2 0.11 0.20 0.31 -0.04 2.71 3.29 1x3aA1 ASP 56 HB3 0.09 -0.19 0.13 -0.04 2.70 2.68 1x3aA1 GLU 57 H 0.04 0.26 0.09 -0.55 8.60 8.44 1x3aA1 GLU 57 HA 0.02 0.14 0.43 -0.75 4.29 4.13 1x3aA1 GLU 57 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 1x3aA1 GLU 57 HB3 0.01 0.12 0.11 -0.04 1.99 2.20 1x3aA1 GLU 57 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.26 1x3aA1 GLU 57 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 1x3aA1 LEU 58 H 0.04 0.12 -0.11 -0.55 8.37 7.87 1x3aA1 LEU 58 HA 0.04 0.08 0.38 -0.75 4.35 4.09 1x3aA1 LEU 58 HB2 0.06 -0.04 0.05 -0.04 1.64 1.67 1x3aA1 LEU 58 HB3 0.07 0.12 -0.18 -0.04 1.64 1.61 1x3aA1 LEU 58 HG 0.03 -0.05 -0.00 -0.04 1.64 1.58 1x3aA1 LEU 58 HD13 0.04 0.01 -0.02 -0.04 0.93 0.91 1x3aA1 LEU 58 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 1x3aA1 LEU 59 H 0.07 0.11 -0.34 -0.55 8.37 7.66 1x3aA1 LEU 59 HA 0.10 0.10 0.46 -0.75 4.35 4.25 1x3aA1 LEU 59 HB2 0.10 -0.04 0.11 -0.04 1.64 1.77 1x3aA1 LEU 59 HB3 0.10 0.26 0.13 -0.04 1.64 2.09 1x3aA1 LEU 59 HG 0.04 -0.03 -0.16 -0.04 1.64 1.46 1x3aA1 LEU 59 HD13 -0.38 -0.00 0.05 -0.04 0.93 0.55 1x3aA1 LEU 59 HD23 0.26 0.03 -0.11 -0.04 0.89 1.03 1x3aA1 SER 60 H 0.02 0.27 -0.42 -0.55 8.46 7.78 1x3aA1 SER 60 HA -0.06 0.10 0.67 -0.75 4.49 4.43 1x3aA1 SER 60 HB2 -0.03 -0.04 -0.02 -0.04 3.95 3.81 1x3aA1 SER 60 HB3 0.03 0.00 0.01 -0.04 3.93 3.93 1x3aA1 LYS 61 H -0.01 0.64 0.20 -0.55 8.42 8.70 1x3aA1 LYS 61 HA -0.00 -0.01 0.33 -0.75 4.32 3.88 1x3aA1 LYS 61 HB2 0.01 0.06 0.09 -0.04 1.87 1.99 1x3aA1 LYS 61 HB3 0.02 -0.02 0.02 -0.04 1.79 1.76 1x3aA1 LYS 61 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1x3aA1 LYS 61 HG3 -0.02 -0.02 0.13 -0.04 1.46 1.51 1x3aA1 LYS 61 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1x3aA1 LYS 61 HD3 0.01 -0.02 -0.21 -0.04 1.68 1.41 1x3aA1 LYS 61 HE2 0.02 0.02 -0.08 -0.04 2.99 2.90 1x3aA1 LYS 61 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1x3aA1 MET 62 H -0.00 0.26 -0.71 -0.55 8.47 7.47 1x3aA1 MET 62 HA 0.01 0.04 0.51 -0.75 4.52 4.33 1x3aA1 MET 62 HB2 0.07 0.11 0.16 -0.04 2.15 2.44 1x3aA1 MET 62 HB3 0.15 -0.04 -0.03 -0.04 2.03 2.06 1x3aA1 MET 62 HG2 0.06 -0.16 0.01 -0.04 2.63 2.49 1x3aA1 MET 62 HG3 0.13 0.18 0.05 -0.04 2.56 2.88 1x3aA1 MET 62 HE3 0.16 0.01 -0.15 -0.04 2.10 2.08 1x3aA1 ARG 63 H -0.25 0.34 -0.09 -0.55 8.46 7.91 1x3aA1 ARG 63 HA -0.89 -0.01 0.28 -0.75 4.34 2.97 1x3aA1 ARG 63 HB2 -1.36 0.04 0.18 -0.04 1.90 0.73 1x3aA1 ARG 63 HB3 -0.51 0.09 0.28 -0.04 1.80 1.62 1x3aA1 ARG 63 HG2 -0.59 0.01 -0.32 -0.04 1.67 0.73 1x3aA1 ARG 63 HG3 -1.76 -0.07 -0.07 -0.04 1.67 -0.27 1x3aA1 ARG 63 HD2 -2.20 -0.02 -0.03 -0.04 3.22 0.92 1x3aA1 ARG 63 HD3 -0.68 0.05 -0.00 -0.04 3.22 2.55 1x3aA1 PHE 64 H -0.06 0.62 -0.36 -0.55 8.34 7.98 1x3aA1 PHE 64 HA -0.20 0.05 0.43 -0.75 4.62 4.15 1x3aA1 PHE 64 HB2 -0.12 0.01 0.01 -0.04 3.15 3.01 1x3aA1 PHE 64 HB3 -0.10 0.08 0.02 -0.04 3.06 3.03 1x3aA1 PHE 64 HD2 -0.07 0.01 -0.02 -0.04 7.28 7.16 1x3aA1 PHE 64 HE2 -0.03 -0.04 0.00 -0.04 7.38 7.28 1x3aA1 PHE 64 HZ -0.02 -0.04 0.01 -0.04 7.32 7.23 1x3aA1 ALA 65 H -0.00 0.40 -0.12 -0.55 8.40 8.13 1x3aA1 ALA 65 HA -0.14 0.03 0.60 -0.75 4.34 4.08 1x3aA1 ALA 65 HB3 -0.00 0.00 0.16 -0.04 1.41 1.53 1x3aA1 LEU 66 H -0.18 0.46 -0.49 -0.55 8.37 7.62 1x3aA1 LEU 66 HA -0.06 0.13 0.78 -0.75 4.35 4.45 1x3aA1 LEU 66 HB2 -0.24 0.01 -0.13 -0.04 1.64 1.24 1x3aA1 LEU 66 HB3 0.03 -0.09 0.10 -0.04 1.64 1.64 1x3aA1 LEU 66 HG -0.01 0.16 -0.25 -0.04 1.64 1.50 1x3aA1 LEU 66 HD13 0.29 -0.02 -0.09 -0.04 0.93 1.07 1x3aA1 LEU 66 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.72 1x3aA1 VAL 67 H -0.24 0.40 -0.31 -0.55 8.24 7.54 1x3aA1 VAL 67 HA -0.15 -0.14 0.37 -0.75 4.13 3.46 1x3aA1 VAL 67 HB -0.48 0.22 -0.03 -0.04 2.12 1.78 1x3aA1 VAL 67 HG13 -0.20 -0.07 -0.12 -0.04 0.97 0.54 1x3aA1 VAL 67 HG23 -0.21 -0.11 -0.03 -0.04 0.95 0.56 1x3aA1 PRO 68 HA -0.11 0.38 0.25 -0.51 4.44 4.45 1x3aA1 PRO 68 HB2 -0.07 0.07 -0.10 -0.04 2.28 2.14 1x3aA1 PRO 68 HB3 -0.08 -0.10 0.04 -0.04 2.02 1.85 1x3aA1 PRO 68 HG2 -0.11 0.07 -0.06 -0.04 2.03 1.90 1x3aA1 PRO 68 HG3 -0.09 -0.01 0.05 -0.04 2.03 1.95 1x3aA1 PRO 68 HD2 -0.21 0.17 0.33 -0.04 3.68 3.92 1x3aA1 PRO 68 HD3 -0.15 0.02 0.23 -0.04 3.65 3.72 1x3aA1 LYS 69 H -0.16 0.18 -0.42 -0.55 8.42 7.47 1x3aA1 LYS 69 HA -0.08 -0.00 0.21 -0.75 4.32 3.70 1x3aA1 LYS 69 HB2 -0.13 -0.01 -0.25 -0.04 1.87 1.43 1x3aA1 LYS 69 HB3 -0.08 -0.07 -0.19 -0.04 1.79 1.41 1x3aA1 LYS 69 HG2 -0.06 -0.11 0.04 -0.04 1.46 1.29 1x3aA1 LYS 69 HG3 -0.07 0.14 0.10 -0.04 1.46 1.58 1x3aA1 LYS 69 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.61 1x3aA1 LYS 69 HD3 -0.03 -0.04 -0.10 -0.04 1.68 1.47 1x3aA1 LYS 69 HE2 -0.02 0.04 0.03 -0.04 2.99 2.99 1x3aA1 LYS 69 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.86 1x3aA1 LEU 70 H -0.07 0.09 -1.10 -0.55 8.37 6.75 1x3aA1 LEU 70 HA -0.01 0.12 0.90 -0.75 4.35 4.61 1x3aA1 LEU 70 HB2 0.04 0.10 0.21 -0.04 1.64 1.94 1x3aA1 LEU 70 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.56 1x3aA1 LEU 70 HG 0.00 -0.06 0.06 -0.04 1.64 1.61 1x3aA1 LEU 70 HD13 0.13 -0.03 -0.02 -0.04 0.93 0.96 1x3aA1 LEU 70 HD23 0.01 -0.03 -0.28 -0.04 0.89 0.55 1x3aA1 VAL 71 H -0.00 0.29 0.17 -0.55 8.24 8.15 1x3aA1 VAL 71 HA -0.01 0.22 0.91 -0.75 4.13 4.50 1x3aA1 VAL 71 HB 0.02 -0.14 0.16 -0.04 2.12 2.12 1x3aA1 VAL 71 HG13 0.04 0.08 -0.17 -0.04 0.97 0.88 1x3aA1 VAL 71 HG23 0.09 0.04 -0.15 -0.04 0.95 0.90 1x3aA1 LYS 72 H -0.01 0.14 0.18 -0.55 8.42 8.19 1x3aA1 LYS 72 HA -0.05 0.14 0.56 -0.75 4.32 4.22 1x3aA1 LYS 72 HB2 -0.03 -0.10 0.21 -0.04 1.87 1.92 1x3aA1 LYS 72 HB3 -0.06 -0.05 0.11 -0.04 1.79 1.76 1x3aA1 LYS 72 HG2 -0.04 0.06 0.07 -0.04 1.46 1.51 1x3aA1 LYS 72 HG3 -0.03 0.07 0.09 -0.04 1.46 1.55 1x3aA1 LYS 72 HD2 -0.02 -0.03 0.09 -0.04 1.69 1.68 1x3aA1 LYS 72 HD3 -0.04 -0.01 0.06 -0.04 1.68 1.65 1x3aA1 LYS 72 HE2 -0.03 0.04 0.03 -0.04 2.99 2.99 1x3aA1 LYS 72 HE3 -0.02 0.04 0.05 -0.04 2.99 3.03 1x3aA1 GLU 73 H -0.05 0.21 0.17 -0.55 8.60 8.39 1x3aA1 GLU 73 HA -0.15 0.15 0.29 -0.75 4.29 3.82 1x3aA1 GLU 73 HB2 0.02 0.09 0.11 -0.04 2.09 2.27 1x3aA1 GLU 73 HB3 0.07 -0.08 0.07 -0.04 1.99 2.01 1x3aA1 GLU 73 HG2 0.68 -0.02 -0.22 -0.04 2.34 2.73 1x3aA1 GLU 73 HG3 0.23 0.05 0.02 -0.04 2.34 2.61 1x3aA1 GLU 74 H -0.07 -0.02 -0.53 -0.55 8.60 7.44 1x3aA1 GLU 74 HA 0.08 0.08 0.39 -0.75 4.29 4.09 1x3aA1 GLU 74 HB2 -0.83 0.01 0.06 -0.04 2.09 1.29 1x3aA1 GLU 74 HB3 -0.18 -0.07 0.11 -0.04 1.99 1.81 1x3aA1 GLU 74 HG2 0.06 0.07 -0.21 -0.04 2.34 2.22 1x3aA1 GLU 74 HG3 -0.15 -0.06 -0.03 -0.04 2.34 2.06 1x3aA1 VAL 75 H 0.03 0.03 0.02 -0.55 8.24 7.77 1x3aA1 VAL 75 HA 0.10 0.03 0.40 -0.75 4.13 3.91 1x3aA1 VAL 75 HB 0.04 -0.03 0.18 -0.04 2.12 2.27 1x3aA1 VAL 75 HG13 0.03 0.03 -0.02 -0.04 0.97 0.97 1x3aA1 VAL 75 HG23 0.02 -0.03 0.13 -0.04 0.95 1.04 1x3aA1 PHE 76 H 0.14 0.56 -0.29 -0.55 8.34 8.20 1x3aA1 PHE 76 HA -0.04 0.17 0.37 -0.75 4.62 4.37 1x3aA1 PHE 76 HB2 -0.26 0.02 -0.08 -0.04 3.15 2.80 1x3aA1 PHE 76 HB3 -0.37 0.06 -0.05 -0.04 3.06 2.66 1x3aA1 PHE 76 HD2 -0.94 0.06 -0.23 -0.04 7.28 6.13 1x3aA1 PHE 76 HE2 -2.43 -0.00 -0.04 -0.04 7.38 4.87 1x3aA1 PHE 76 HZ -1.25 0.06 0.05 -0.04 7.32 6.13 1x3aA1 TRP 77 H 0.41 0.46 -0.25 -0.55 7.97 8.04 1x3aA1 TRP 77 HA 0.28 0.00 0.43 -0.75 4.62 4.57 1x3aA1 TRP 77 HB2 0.63 0.13 0.17 -0.04 3.23 4.12 1x3aA1 TRP 77 HB3 0.63 -0.06 0.04 -0.04 3.23 3.80 1x3aA1 TRP 77 HD1 0.61 -0.06 -0.04 -0.04 7.22 7.69 1x3aA1 TRP 77 HE1 0.22 -0.06 -0.02 -0.04 10.20 10.29 1x3aA1 TRP 77 HE3 0.06 -0.05 0.07 -0.04 7.59 7.62 1x3aA1 TRP 77 HZ2 0.02 -0.03 -0.10 -0.04 7.44 7.29 1x3aA1 TRP 77 HZ3 -0.02 -0.02 -0.02 -0.04 7.13 7.03 1x3aA1 TRP 77 HH2 0.01 0.02 -0.09 -0.04 7.19 7.09 1x3aA1 ARG 78 H 0.19 0.42 -0.59 -0.55 8.46 7.92 1x3aA1 ARG 78 HA -1.17 -0.01 0.58 -0.75 4.34 2.98 1x3aA1 ARG 78 HB2 -0.01 -0.06 0.06 -0.04 1.90 1.85 1x3aA1 ARG 78 HB3 -0.03 0.14 0.26 -0.04 1.80 2.12 1x3aA1 ARG 78 HG2 -0.53 -0.08 0.03 -0.04 1.67 1.05 1x3aA1 ARG 78 HG3 0.15 -0.05 0.02 -0.04 1.67 1.74 1x3aA1 ARG 78 HD2 -0.06 0.06 -0.47 -0.04 3.22 2.70 1x3aA1 ARG 78 HD3 0.15 -0.00 -0.03 -0.04 3.22 3.30 1x3aA1 ASN 79 H -0.02 0.62 0.18 -0.55 8.53 8.76 1x3aA1 ASN 79 HA -0.05 -0.03 0.44 -0.75 4.76 4.36 1x3aA1 ASN 79 HB2 -0.04 0.19 0.02 -0.04 2.88 3.01 1x3aA1 ASN 79 HB3 -0.05 -0.00 0.18 -0.04 2.79 2.87 1x3aA1 ASN 79 HD21 -0.01 -0.11 -0.06 -0.04 7.03 6.81 1x3aA1 ASN 79 HD22 0.01 -0.25 -0.36 -0.04 7.74 7.11 1x3aA1 TYR 80 H -0.00 0.54 -0.13 -0.55 8.29 8.15 1x3aA1 TYR 80 HA -0.12 0.01 0.26 -0.75 4.56 3.96 1x3aA1 TYR 80 HB2 -0.45 0.10 0.07 -0.04 3.06 2.74 1x3aA1 TYR 80 HB3 -0.08 -0.04 0.09 -0.04 2.98 2.91 1x3aA1 TYR 80 HD2 -0.06 0.00 -0.06 -0.04 7.15 7.00 1x3aA1 TYR 80 HE2 0.07 -0.04 -0.05 -0.04 6.85 6.79 1x3aA1 PHE 81 H 0.21 0.34 -0.27 -0.55 8.34 8.07 1x3aA1 PHE 81 HA -0.06 -0.04 0.38 -0.75 4.62 4.15 1x3aA1 PHE 81 HB2 0.19 0.28 0.21 -0.04 3.15 3.79 1x3aA1 PHE 81 HB3 0.33 -0.08 -0.02 -0.04 3.06 3.24 1x3aA1 PHE 81 HD2 0.33 0.07 0.09 -0.04 7.28 7.72 1x3aA1 PHE 81 HE2 0.10 0.10 0.04 -0.04 7.38 7.58 1x3aA1 PHE 81 HZ -0.00 -0.04 -0.11 -0.04 7.32 7.13 1x3aA1 TYR 82 H 0.20 0.63 -0.18 -0.55 8.29 8.40 1x3aA1 TYR 82 HA -0.75 -0.07 0.30 -0.75 4.56 3.28 1x3aA1 TYR 82 HB2 -0.63 0.04 0.12 -0.04 3.06 2.55 1x3aA1 TYR 82 HB3 -0.27 0.29 0.18 -0.04 2.98 3.14 1x3aA1 TYR 82 HD2 -1.18 0.03 -0.05 -0.04 7.15 5.91 1x3aA1 TYR 82 HE2 -0.18 -0.03 -0.09 -0.04 6.85 6.51 1x3aA1 ARG 83 H -0.06 0.54 -0.26 -0.55 8.46 8.12 1x3aA1 ARG 83 HA -0.38 -0.02 0.39 -0.75 4.34 3.59 1x3aA1 ARG 83 HB2 -0.13 0.23 0.12 -0.04 1.90 2.08 1x3aA1 ARG 83 HB3 -0.14 -0.08 -0.05 -0.04 1.80 1.48 1x3aA1 ARG 83 HG2 -0.08 -0.06 -0.03 -0.04 1.67 1.47 1x3aA1 ARG 83 HG3 -0.12 -0.06 -0.00 -0.04 1.67 1.44 1x3aA1 ARG 83 HD2 0.11 0.10 0.04 -0.04 3.22 3.42 1x3aA1 ARG 83 HD3 -0.01 0.04 -0.06 -0.04 3.22 3.15 1x3aA1 VAL 84 H -0.15 0.46 -0.09 -0.55 8.24 7.91 1x3aA1 VAL 84 HA -0.10 -0.04 0.42 -0.75 4.13 3.66 1x3aA1 VAL 84 HB 0.10 0.11 0.30 -0.04 2.12 2.59 1x3aA1 VAL 84 HG13 0.09 -0.03 -0.10 -0.04 0.97 0.89 1x3aA1 VAL 84 HG23 -0.41 0.01 0.03 -0.04 0.95 0.55 1x3aA1 SER 85 H 0.08 0.66 0.01 -0.55 8.46 8.66 1x3aA1 SER 85 HA 0.05 -0.06 0.33 -0.75 4.49 4.05 1x3aA1 SER 85 HB2 0.19 -0.03 0.04 -0.04 3.95 4.11 1x3aA1 SER 85 HB3 0.12 0.21 0.04 -0.04 3.93 4.26 1x3aA1 LEU 86 H -0.16 0.41 -0.60 -0.55 8.37 7.48 1x3aA1 LEU 86 HA -0.09 -0.04 0.40 -0.75 4.35 3.88 1x3aA1 LEU 86 HB2 -0.21 0.31 0.17 -0.04 1.64 1.88 1x3aA1 LEU 86 HB3 -0.15 -0.09 0.03 -0.04 1.64 1.39 1x3aA1 LEU 86 HG -0.53 0.35 0.09 -0.04 1.64 1.51 1x3aA1 LEU 86 HD13 -0.52 -0.03 -0.05 -0.04 0.93 0.28 1x3aA1 LEU 86 HD23 -0.20 -0.04 -0.03 -0.04 0.89 0.58 1x3aA1 ILE 87 H -0.08 0.57 0.01 -0.55 8.25 8.20 1x3aA1 ILE 87 HA -0.04 0.01 0.47 -0.75 4.18 3.85 1x3aA1 ILE 87 HB -0.03 0.05 0.21 -0.04 1.89 2.08 1x3aA1 ILE 87 HG12 -0.05 -0.08 -0.00 -0.04 1.49 1.31 1x3aA1 ILE 87 HG13 -0.08 0.22 0.13 -0.04 1.21 1.43 1x3aA1 ILE 87 HG23 -0.02 -0.01 -0.01 -0.04 0.93 0.84 1x3aA1 ILE 87 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.57 1x3aA1 LYS 88 H -0.01 0.51 -0.02 -0.55 8.42 8.34 1x3aA1 LYS 88 HA 0.00 0.00 0.41 -0.75 4.32 3.98 1x3aA1 LYS 88 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 1x3aA1 LYS 88 HB3 0.01 -0.03 0.00 -0.04 1.79 1.73 1x3aA1 LYS 88 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1x3aA1 LYS 88 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 1x3aA1 LYS 88 HD2 0.06 -0.02 -0.12 -0.04 1.69 1.58 1x3aA1 LYS 88 HD3 0.04 -0.00 -0.16 -0.04 1.68 1.52 1x3aA1 LYS 88 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.93 1x3aA1 LYS 88 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 1x3aA1 GLN 89 H -0.01 0.70 -0.06 -0.55 8.47 8.56 1x3aA1 GLN 89 HA 0.00 -0.03 0.37 -0.75 4.36 3.94 1x3aA1 GLN 89 HB2 0.01 0.09 0.14 -0.04 2.15 2.34 1x3aA1 GLN 89 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1x3aA1 GLN 89 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 1x3aA1 GLN 89 HG3 0.00 -0.09 -0.10 -0.04 2.39 2.16 1x3aA1 GLN 89 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 1x3aA1 GLN 89 HE22 0.01 -0.02 0.00 -0.04 7.69 7.65 1x3aA1 SER 90 H -0.02 0.56 -0.26 -0.55 8.46 8.19 1x3aA1 SER 90 HA -0.01 -0.07 0.33 -0.75 4.49 3.98 1x3aA1 SER 90 HB2 -0.03 0.22 0.21 -0.04 3.95 4.31 1x3aA1 SER 90 HB3 -0.02 0.10 0.13 -0.04 3.93 4.10 1x3aA1 ALA 91 H -0.01 0.40 -0.26 -0.55 8.40 7.98 1x3aA1 ALA 91 HA -0.00 -0.04 0.33 -0.75 4.34 3.87 1x3aA1 ALA 91 HB3 -0.00 0.06 0.08 -0.04 1.41 1.50 1x3aA1 GLN 92 H -0.00 0.44 -0.37 -0.55 8.47 7.99 1x3aA1 GLN 92 HA -0.00 0.08 0.67 -0.75 4.36 4.36 1x3aA1 GLN 92 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 1x3aA1 GLN 92 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 1x3aA1 GLN 92 HG2 0.00 -0.00 -0.07 -0.04 2.40 2.29 1x3aA1 GLN 92 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 1x3aA1 GLN 92 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1x3aA1 GLN 92 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.62 1x3aA1 LEU 93 H -0.00 0.50 0.13 -0.55 8.37 8.45 1x3aA1 LEU 93 HA -0.00 -0.04 0.37 -0.75 4.35 3.92 1x3aA1 LEU 93 HB2 -0.00 -0.04 0.02 -0.04 1.64 1.58 1x3aA1 LEU 93 HB3 -0.01 0.02 0.08 -0.04 1.64 1.69 1x3aA1 LEU 93 HG -0.00 0.02 -0.18 -0.04 1.64 1.44 1x3aA1 LEU 93 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1x3aA1 LEU 93 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1x3aA1 THR 94 H -0.00 0.74 -0.43 -0.55 8.28 8.03 1x3aA1 THR 94 HA -0.00 0.03 0.48 -0.75 4.39 4.14 1x3aA1 THR 94 HB -0.01 -0.09 0.01 -0.04 4.32 4.19 1x3aA1 THR 94 HG23 -0.00 0.05 -0.12 -0.04 1.22 1.10 1x3aA1 SER 95 H -0.00 0.41 -0.71 -0.55 8.46 7.61 1x3aA1 SER 95 HA -0.00 0.00 0.40 -0.75 4.49 4.14 1x3aA1 SER 95 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.01 1x3aA1 SER 95 HB3 -0.00 -0.10 0.03 -0.04 3.93 3.82 1x3aA1 GLY 96 H -0.00 0.13 -0.32 -0.55 8.43 7.69 1x3aA1 GLY 96 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 1x3aA1 GLY 96 HA3 -0.00 0.04 0.50 -0.51 4.01 4.04 1x3aA1 PRO 97 HA -0.00 0.03 0.47 -0.51 4.44 4.43 1x3aA1 PRO 97 HB2 0.00 0.03 -0.08 -0.04 2.28 2.19 1x3aA1 PRO 97 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1x3aA1 PRO 97 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1x3aA1 PRO 97 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 1x3aA1 PRO 97 HD2 -0.00 0.09 0.03 -0.04 3.68 3.76 1x3aA1 PRO 97 HD3 -0.00 0.13 0.10 -0.04 3.65 3.84 1x3aA1 SER 98 H -0.00 0.13 0.20 -0.55 8.46 8.24 1x3aA1 SER 98 HA 0.00 0.18 0.92 -0.75 4.49 4.84 1x3aA1 SER 98 HB2 -0.00 -0.05 0.14 -0.04 3.95 4.00 1x3aA1 SER 98 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 1x3aA1 SER 99 H 0.00 0.26 0.18 -0.55 8.46 8.36 1x3aA1 SER 99 HA 0.00 0.16 0.86 -0.75 4.49 4.76 1x3aA1 SER 99 HB2 0.00 0.02 -0.02 -0.04 3.95 3.92 1x3aA1 SER 99 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1x3aA1 GLY 100 H 0.00 0.09 0.05 -0.55 8.43 8.03 1x3aA1 GLY 100 HA2 0.00 0.04 0.19 -0.51 4.01 3.73 1x3aA1 GLY 100 HA3 0.00 0.24 0.62 -0.51 4.01 4.36