============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 11 1.000 4.678 30.032 -6.748 -99.200 -91.000 TRP 38 1.040 4.207 -1.665 -3.159 -99.200 -91.000 TRP6 38 1.020 5.212 -3.412 -1.933 -99.200 -91.000 PHE 51 1.000 6.855 2.859 -3.765 -99.200 -91.000 TRP 55 1.040 5.992 -6.994 9.384 -99.200 -91.000 TRP6 55 1.020 6.167 -9.337 9.176 -99.200 -91.000 PHE 64 1.000 -0.438 -2.343 11.466 -99.200 -91.000 TYR 68 0.840 11.511 -3.332 0.621 -99.200 -91.000 PHE 75 1.000 10.166 -7.722 2.553 -99.200 -91.000 PHE 88 1.000 1.703 -8.234 5.638 -99.200 -91.000 TYR 96 0.840 6.189 18.192 -0.868 -99.200 -91.000 PHE 101 1.000 1.809 4.608 6.990 -99.200 -91.000 TYR 107 0.840 -3.244 -10.085 1.797 -99.200 -91.000 TYR 108 0.840 -5.456 -15.234 9.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3dA5 GLY 1 HA2 0.00 -0.02 0.15 -0.51 4.01 3.63 1x3dA5 GLY 1 HA3 0.00 -0.11 0.22 -0.51 4.01 3.62 1x3dA5 SER 2 H 0.00 0.11 0.09 -0.55 8.46 8.11 1x3dA5 SER 2 HA 0.00 0.01 0.32 -0.75 4.49 4.06 1x3dA5 SER 2 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 1x3dA5 SER 2 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 1x3dA5 SER 3 H -0.00 -0.09 -0.34 -0.55 8.46 7.49 1x3dA5 SER 3 HA -0.00 0.23 0.85 -0.75 4.49 4.81 1x3dA5 SER 3 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.86 1x3dA5 SER 3 HB3 -0.00 0.13 -0.06 -0.04 3.93 3.96 1x3dA5 GLY 4 H -0.00 -0.01 0.03 -0.55 8.43 7.90 1x3dA5 GLY 4 HA2 -0.00 0.19 0.57 -0.51 4.01 4.26 1x3dA5 GLY 4 HA3 -0.01 0.01 0.33 -0.51 4.01 3.84 1x3dA5 SER 5 H -0.01 0.27 0.18 -0.55 8.46 8.36 1x3dA5 SER 5 HA -0.00 0.14 0.65 -0.75 4.49 4.52 1x3dA5 SER 5 HB2 -0.01 -0.02 -0.11 -0.04 3.95 3.78 1x3dA5 SER 5 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 1x3dA5 SER 6 H -0.01 0.24 0.10 -0.55 8.46 8.25 1x3dA5 SER 6 HA -0.02 0.11 0.73 -0.75 4.49 4.56 1x3dA5 SER 6 HB2 -0.01 0.02 -0.25 -0.04 3.95 3.67 1x3dA5 SER 6 HB3 -0.01 0.00 -0.02 -0.04 3.93 3.87 1x3dA5 GLY 7 H -0.03 0.16 0.06 -0.55 8.43 8.07 1x3dA5 GLY 7 HA2 -0.01 0.04 0.42 -0.51 4.01 3.94 1x3dA5 GLY 7 HA3 -0.03 0.03 0.33 -0.51 4.01 3.83 1x3dA5 ALA 8 H -0.00 0.19 0.26 -0.55 8.40 8.30 1x3dA5 ALA 8 HA 0.01 0.13 0.61 -0.75 4.34 4.33 1x3dA5 ALA 8 HB3 0.01 0.01 0.15 -0.04 1.41 1.53 1x3dA5 GLU 9 H 0.02 0.39 0.15 -0.55 8.60 8.62 1x3dA5 GLU 9 HA 0.04 0.13 0.78 -0.75 4.29 4.49 1x3dA5 GLU 9 HB2 0.02 -0.06 -0.32 -0.04 2.09 1.69 1x3dA5 GLU 9 HB3 0.06 0.06 -0.14 -0.04 1.99 1.92 1x3dA5 GLU 9 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 1x3dA5 GLU 9 HG3 0.03 0.02 0.09 -0.04 2.34 2.44 1x3dA5 ILE 10 H 0.06 0.09 0.10 -0.55 8.25 7.95 1x3dA5 ILE 10 HA 0.08 0.07 0.37 -0.75 4.18 3.95 1x3dA5 ILE 10 HB 0.05 -0.03 0.14 -0.04 1.89 2.01 1x3dA5 ILE 10 HG12 0.04 0.06 0.04 -0.04 1.49 1.59 1x3dA5 ILE 10 HG13 0.04 -0.05 0.11 -0.04 1.21 1.28 1x3dA5 ILE 10 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 1x3dA5 ILE 10 HD13 0.02 -0.00 0.04 -0.04 0.88 0.90 1x3dA5 PHE 11 H 0.14 0.31 0.20 -0.55 8.34 8.43 1x3dA5 PHE 11 HA 0.01 -0.02 0.52 -0.75 4.62 4.38 1x3dA5 PHE 11 HB2 0.00 0.13 -0.40 -0.04 3.15 2.85 1x3dA5 PHE 11 HB3 0.00 0.03 -0.07 -0.04 3.06 2.98 1x3dA5 PHE 11 HD2 -0.00 -0.03 -0.02 -0.04 7.28 7.18 1x3dA5 PHE 11 HE2 -0.00 -0.01 0.02 -0.04 7.38 7.35 1x3dA5 PHE 11 HZ -0.00 -0.00 0.02 -0.04 7.32 7.30 1x3dA5 THR 12 H -0.58 0.09 0.11 -0.55 8.28 7.35 1x3dA5 THR 12 HA -0.06 0.03 0.33 -0.75 4.39 3.94 1x3dA5 THR 12 HB -0.05 0.03 0.01 -0.04 4.32 4.27 1x3dA5 THR 12 HG23 -0.22 0.00 0.08 -0.04 1.22 1.04 1x3dA5 THR 13 H 0.34 -0.05 -0.16 -0.55 8.28 7.86 1x3dA5 THR 13 HA 0.05 -0.03 0.32 -0.75 4.39 3.97 1x3dA5 THR 13 HB 0.05 -0.03 0.06 -0.04 4.32 4.36 1x3dA5 THR 13 HG23 0.13 -0.01 0.05 -0.04 1.22 1.34 1x3dA5 LEU 14 H 0.01 0.03 0.15 -0.55 8.37 8.01 1x3dA5 LEU 14 HA -0.01 -0.04 0.33 -0.75 4.35 3.88 1x3dA5 LEU 14 HB2 0.04 0.13 -0.38 -0.04 1.64 1.40 1x3dA5 LEU 14 HB3 0.02 0.04 0.28 -0.04 1.64 1.94 1x3dA5 LEU 14 HG 0.01 0.00 -0.02 -0.04 1.64 1.59 1x3dA5 LEU 14 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1x3dA5 LEU 14 HD23 0.00 -0.05 -0.02 -0.04 0.89 0.78 1x3dA5 SER 15 H -0.10 -0.01 -0.13 -0.55 8.46 7.68 1x3dA5 SER 15 HA -0.11 0.17 0.97 -0.75 4.49 4.77 1x3dA5 SER 15 HB2 -0.24 -0.02 0.16 -0.04 3.95 3.81 1x3dA5 SER 15 HB3 -0.68 -0.16 0.03 -0.04 3.93 3.08 1x3dA5 CYS 16 H -0.08 0.36 0.07 -0.55 8.50 8.30 1x3dA5 CYS 16 HA -0.28 0.11 0.67 -0.75 4.58 4.32 1x3dA5 CYS 16 HB2 -0.04 -0.07 0.10 -0.04 2.97 2.92 1x3dA5 CYS 16 HB3 -0.10 -0.01 -0.22 -0.04 2.97 2.60 1x3dA5 GLU 17 H 0.06 0.07 0.06 -0.55 8.60 8.25 1x3dA5 GLU 17 HA 0.15 -0.04 0.33 -0.75 4.29 3.97 1x3dA5 GLU 17 HB2 0.02 0.08 -0.15 -0.04 2.09 2.00 1x3dA5 GLU 17 HB3 0.05 -0.06 -0.08 -0.04 1.99 1.86 1x3dA5 GLU 17 HG2 0.02 0.09 -0.13 -0.04 2.34 2.29 1x3dA5 GLU 17 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.22 1x3dA5 PRO 18 HA 0.05 0.08 0.44 -0.51 4.44 4.50 1x3dA5 PRO 18 HB2 0.01 0.09 0.10 -0.04 2.28 2.43 1x3dA5 PRO 18 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 1x3dA5 PRO 18 HG2 -0.03 0.16 0.07 -0.04 2.03 2.19 1x3dA5 PRO 18 HG3 -0.04 -0.07 -0.11 -0.04 2.03 1.77 1x3dA5 PRO 18 HD2 0.00 0.13 0.28 -0.04 3.68 4.05 1x3dA5 PRO 18 HD3 0.02 -0.00 0.19 -0.04 3.65 3.81 1x3dA5 ASP 19 H 0.03 0.12 0.17 -0.55 8.40 8.17 1x3dA5 ASP 19 HA 0.02 0.12 0.60 -0.75 4.63 4.62 1x3dA5 ASP 19 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 1x3dA5 ASP 19 HB3 0.03 0.06 -0.01 -0.04 2.70 2.73 1x3dA5 ILE 20 H 0.01 0.08 0.10 -0.55 8.25 7.89 1x3dA5 ILE 20 HA -0.01 0.25 0.44 -0.75 4.18 4.11 1x3dA5 ILE 20 HB 0.02 -0.09 0.07 -0.04 1.89 1.85 1x3dA5 ILE 20 HG12 -0.01 0.11 -0.23 -0.04 1.49 1.31 1x3dA5 ILE 20 HG13 0.00 -0.09 0.02 -0.04 1.21 1.11 1x3dA5 ILE 20 HG23 0.02 0.06 -0.47 -0.04 0.93 0.50 1x3dA5 ILE 20 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.80 1x3dA5 PRO 21 HA 0.06 -0.07 0.40 -0.51 4.44 4.31 1x3dA5 PRO 21 HB2 0.08 0.16 -0.05 -0.04 2.28 2.43 1x3dA5 PRO 21 HB3 0.11 -0.04 0.09 -0.04 2.02 2.14 1x3dA5 PRO 21 HG2 0.01 0.10 -0.10 -0.04 2.03 2.00 1x3dA5 PRO 21 HG3 0.08 -0.07 0.00 -0.04 2.03 2.00 1x3dA5 PRO 21 HD2 -0.03 0.22 0.30 -0.04 3.68 4.13 1x3dA5 PRO 21 HD3 0.01 0.34 0.37 -0.04 3.65 4.33 1x3dA5 ASN 22 H 0.06 0.01 0.11 -0.55 8.53 8.17 1x3dA5 ASN 22 HA 0.05 0.04 0.35 -0.75 4.76 4.45 1x3dA5 ASN 22 HB2 0.07 0.14 0.04 -0.04 2.88 3.09 1x3dA5 ASN 22 HB3 0.05 -0.03 0.13 -0.04 2.79 2.90 1x3dA5 ASN 22 HD21 0.10 0.19 -0.25 -0.04 7.03 7.03 1x3dA5 ASN 22 HD22 0.09 -0.12 -0.06 -0.04 7.74 7.61 1x3dA5 PRO 23 HA 0.07 0.05 0.48 -0.51 4.44 4.53 1x3dA5 PRO 23 HB2 0.13 0.11 -0.02 -0.04 2.28 2.45 1x3dA5 PRO 23 HB3 0.09 0.13 0.12 -0.04 2.02 2.32 1x3dA5 PRO 23 HG2 0.08 0.01 0.07 -0.04 2.03 2.15 1x3dA5 PRO 23 HG3 0.07 0.03 0.09 -0.04 2.03 2.18 1x3dA5 PRO 23 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 1x3dA5 PRO 23 HD3 0.06 0.07 0.22 -0.04 3.65 3.96 1x3dA5 PRO 24 HA 0.24 0.12 0.47 -0.51 4.44 4.76 1x3dA5 PRO 24 HB2 0.16 0.01 -0.16 -0.04 2.28 2.24 1x3dA5 PRO 24 HB3 0.22 -0.00 -0.12 -0.04 2.02 2.08 1x3dA5 PRO 24 HG2 0.11 0.02 -0.04 -0.04 2.03 2.07 1x3dA5 PRO 24 HG3 -0.10 -0.02 -0.10 -0.04 2.03 1.77 1x3dA5 PRO 24 HD2 0.11 0.11 0.16 -0.04 3.68 4.02 1x3dA5 PRO 24 HD3 -0.03 0.13 0.16 -0.04 3.65 3.87 1x3dA5 ARG 25 H 0.12 0.71 0.38 -0.55 8.46 9.11 1x3dA5 ARG 25 HA 0.17 0.19 0.87 -0.75 4.34 4.82 1x3dA5 ARG 25 HB2 0.06 -0.03 0.10 -0.04 1.90 1.99 1x3dA5 ARG 25 HB3 0.09 0.06 0.03 -0.04 1.80 1.93 1x3dA5 ARG 25 HG2 0.05 0.11 0.09 -0.04 1.67 1.88 1x3dA5 ARG 25 HG3 -0.00 -0.12 -0.13 -0.04 1.67 1.38 1x3dA5 ARG 25 HD2 0.01 0.03 -0.08 -0.04 3.22 3.14 1x3dA5 ARG 25 HD3 0.03 0.00 -0.03 -0.04 3.22 3.17 1x3dA5 ILE 26 H 0.02 0.17 0.15 -0.55 8.25 8.05 1x3dA5 ILE 26 HA -0.25 0.27 0.94 -0.75 4.18 4.38 1x3dA5 ILE 26 HB -0.03 0.01 0.14 -0.04 1.89 1.97 1x3dA5 ILE 26 HG12 -1.37 0.02 -0.17 -0.04 1.49 -0.07 1x3dA5 ILE 26 HG13 -0.58 -0.02 -0.06 -0.04 1.21 0.52 1x3dA5 ILE 26 HG23 -0.08 -0.05 -0.20 -0.04 0.93 0.56 1x3dA5 ILE 26 HD13 -0.42 0.04 -0.11 -0.04 0.88 0.34 1x3dA5 ALA 27 H -0.14 0.41 0.18 -0.55 8.40 8.31 1x3dA5 ALA 27 HA -0.06 0.22 0.84 -0.75 4.34 4.59 1x3dA5 ALA 27 HB3 -0.10 0.00 -0.08 -0.04 1.41 1.20 1x3dA5 ASN 28 H -0.12 0.16 0.05 -0.55 8.53 8.07 1x3dA5 ASN 28 HA -0.06 0.08 0.41 -0.75 4.76 4.45 1x3dA5 ASN 28 HB2 -0.07 0.23 -0.25 -0.04 2.88 2.75 1x3dA5 ASN 28 HB3 -0.09 -0.09 -0.03 -0.04 2.79 2.54 1x3dA5 ASN 28 HD21 -0.04 0.12 0.12 -0.04 7.03 7.19 1x3dA5 ASN 28 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 1x3dA5 ARG 29 H -0.04 0.27 0.11 -0.55 8.46 8.24 1x3dA5 ARG 29 HA -0.07 0.07 1.00 -0.75 4.34 4.59 1x3dA5 ARG 29 HB2 -0.01 0.10 0.12 -0.04 1.90 2.07 1x3dA5 ARG 29 HB3 -0.08 -0.02 -0.03 -0.04 1.80 1.63 1x3dA5 ARG 29 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 1x3dA5 ARG 29 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 1x3dA5 ARG 29 HD2 0.08 0.00 -0.14 -0.04 3.22 3.12 1x3dA5 ARG 29 HD3 0.07 -0.01 -0.08 -0.04 3.22 3.16 1x3dA5 THR 30 H -0.03 0.53 0.11 -0.55 8.28 8.34 1x3dA5 THR 30 HA -0.00 0.25 0.93 -0.75 4.39 4.81 1x3dA5 THR 30 HB -0.01 0.03 0.11 -0.04 4.32 4.40 1x3dA5 THR 30 HG23 -0.04 0.03 -0.28 -0.04 1.22 0.89 1x3dA5 LYS 31 H 0.01 0.16 0.14 -0.55 8.42 8.17 1x3dA5 LYS 31 HA 0.03 0.20 0.46 -0.75 4.32 4.26 1x3dA5 LYS 31 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1x3dA5 LYS 31 HB3 0.02 0.07 0.11 -0.04 1.79 1.96 1x3dA5 LYS 31 HG2 0.02 0.14 -0.01 -0.04 1.46 1.57 1x3dA5 LYS 31 HG3 0.01 -0.13 0.07 -0.04 1.46 1.37 1x3dA5 LYS 31 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1x3dA5 LYS 31 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1x3dA5 LYS 31 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 1x3dA5 LYS 31 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1x3dA5 ASN 32 H 0.01 -0.05 -0.29 -0.55 8.53 7.65 1x3dA5 ASN 32 HA 0.03 0.35 0.41 -0.75 4.76 4.79 1x3dA5 ASN 32 HB2 0.01 -0.08 0.10 -0.04 2.88 2.86 1x3dA5 ASN 32 HB3 0.02 0.03 0.23 -0.04 2.79 3.03 1x3dA5 ASN 32 HD21 0.02 0.21 0.12 -0.04 7.03 7.34 1x3dA5 ASN 32 HD22 0.02 -0.06 -0.01 -0.04 7.74 7.65 1x3dA5 SER 33 H 0.00 0.39 -0.28 -0.55 8.46 8.02 1x3dA5 SER 33 HA -0.04 0.40 0.51 -0.75 4.49 4.61 1x3dA5 SER 33 HB2 -0.04 -0.16 -0.26 -0.04 3.95 3.45 1x3dA5 SER 33 HB3 -0.09 -0.00 -0.12 -0.04 3.93 3.67 1x3dA5 LEU 34 H -0.16 0.38 0.04 -0.55 8.37 8.08 1x3dA5 LEU 34 HA -0.12 -0.01 0.82 -0.75 4.35 4.28 1x3dA5 LEU 34 HB2 -0.09 0.06 -0.01 -0.04 1.64 1.56 1x3dA5 LEU 34 HB3 -0.24 0.02 -0.07 -0.04 1.64 1.31 1x3dA5 LEU 34 HG 0.00 0.23 -0.05 -0.04 1.64 1.78 1x3dA5 LEU 34 HD13 0.19 -0.00 -0.10 -0.04 0.93 0.98 1x3dA5 LEU 34 HD23 -0.07 -0.03 -0.02 -0.04 0.89 0.73 1x3dA5 THR 35 H -0.18 0.55 0.30 -0.55 8.28 8.40 1x3dA5 THR 35 HA -0.27 0.13 0.94 -0.75 4.39 4.44 1x3dA5 THR 35 HB -0.15 -0.13 0.20 -0.04 4.32 4.21 1x3dA5 THR 35 HG23 -0.17 -0.01 -0.17 -0.04 1.22 0.83 1x3dA5 LEU 36 H -0.21 0.36 0.18 -0.55 8.37 8.15 1x3dA5 LEU 36 HA -0.17 0.30 1.09 -0.75 4.35 4.81 1x3dA5 LEU 36 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 1x3dA5 LEU 36 HB3 0.01 0.06 -0.09 -0.04 1.64 1.58 1x3dA5 LEU 36 HG -0.48 -0.12 -0.54 -0.04 1.64 0.46 1x3dA5 LEU 36 HD13 -0.99 0.01 -0.13 -0.04 0.93 -0.22 1x3dA5 LEU 36 HD23 -0.63 0.02 -0.27 -0.04 0.89 -0.03 1x3dA5 GLN 37 H -0.02 0.74 0.30 -0.55 8.47 8.94 1x3dA5 GLN 37 HA -0.49 0.28 1.11 -0.75 4.36 4.50 1x3dA5 GLN 37 HB2 -0.11 -0.03 -0.01 -0.04 2.15 1.96 1x3dA5 GLN 37 HB3 -0.21 0.07 0.00 -0.04 2.02 1.84 1x3dA5 GLN 37 HG2 -0.30 0.06 -0.10 -0.04 2.40 2.02 1x3dA5 GLN 37 HG3 -0.17 -0.12 -0.30 -0.04 2.39 1.76 1x3dA5 GLN 37 HE21 -0.26 0.02 -0.05 -0.04 6.97 6.64 1x3dA5 GLN 37 HE22 -0.15 -0.01 -0.05 -0.04 7.69 7.44 1x3dA5 TRP 38 H -0.79 0.58 0.33 -0.55 7.97 7.55 1x3dA5 TRP 38 HA -0.07 0.12 0.71 -0.75 4.62 4.63 1x3dA5 TRP 38 HB2 -0.09 0.08 0.06 -0.04 3.23 3.23 1x3dA5 TRP 38 HB3 -0.07 -0.05 -0.16 -0.04 3.23 2.90 1x3dA5 TRP 38 HD1 -0.48 0.23 -0.24 -0.04 7.22 6.69 1x3dA5 TRP 38 HE1 -0.99 0.06 -0.07 -0.04 10.20 9.16 1x3dA5 TRP 38 HE3 -0.12 -0.11 -0.52 -0.04 7.59 6.80 1x3dA5 TRP 38 HZ2 -0.05 0.13 -0.23 -0.04 7.44 7.25 1x3dA5 TRP 38 HZ3 -0.15 -0.02 -0.15 -0.04 7.13 6.77 1x3dA5 TRP 38 HH2 -0.16 -0.05 -0.29 -0.04 7.19 6.65 1x3dA5 LYS 39 H 0.20 0.19 0.09 -0.55 8.42 8.34 1x3dA5 LYS 39 HA -0.05 0.19 0.93 -0.75 4.32 4.63 1x3dA5 LYS 39 HB2 0.07 -0.00 -0.01 -0.04 1.87 1.88 1x3dA5 LYS 39 HB3 0.04 0.00 0.11 -0.04 1.79 1.90 1x3dA5 LYS 39 HG2 -0.01 -0.04 -0.36 -0.04 1.46 1.01 1x3dA5 LYS 39 HG3 0.02 0.01 -0.06 -0.04 1.46 1.38 1x3dA5 LYS 39 HD2 -0.03 0.01 0.07 -0.04 1.69 1.70 1x3dA5 LYS 39 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.55 1x3dA5 LYS 39 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1x3dA5 LYS 39 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1x3dA5 ALA 40 H 0.08 0.11 0.15 -0.55 8.40 8.19 1x3dA5 ALA 40 HA 0.35 0.20 0.82 -0.75 4.34 4.96 1x3dA5 ALA 40 HB3 0.29 0.01 0.07 -0.04 1.41 1.74 1x3dA5 PRO 41 HA 0.08 0.05 0.36 -0.51 4.44 4.42 1x3dA5 PRO 41 HB2 0.06 0.03 -0.03 -0.04 2.28 2.30 1x3dA5 PRO 41 HB3 0.08 0.02 -0.00 -0.04 2.02 2.08 1x3dA5 PRO 41 HG2 0.10 -0.03 -0.06 -0.04 2.03 2.00 1x3dA5 PRO 41 HG3 0.12 0.09 0.08 -0.04 2.03 2.28 1x3dA5 PRO 41 HD2 0.38 0.06 0.19 -0.04 3.68 4.28 1x3dA5 PRO 41 HD3 0.28 0.24 0.20 -0.04 3.65 4.32 1x3dA5 SER 42 H 0.05 0.12 0.10 -0.55 8.46 8.18 1x3dA5 SER 42 HA 0.04 0.12 0.58 -0.75 4.49 4.47 1x3dA5 SER 42 HB2 0.03 0.04 0.07 -0.04 3.95 4.05 1x3dA5 SER 42 HB3 0.03 -0.03 0.16 -0.04 3.93 4.05 1x3dA5 ASP 43 H 0.03 0.21 0.11 -0.55 8.40 8.20 1x3dA5 ASP 43 HA 0.01 0.08 0.42 -0.75 4.63 4.39 1x3dA5 ASP 43 HB2 -0.01 0.01 -0.13 -0.04 2.71 2.55 1x3dA5 ASP 43 HB3 -0.00 0.00 0.04 -0.04 2.70 2.69 1x3dA5 ASN 44 H 0.03 0.36 0.19 -0.55 8.53 8.57 1x3dA5 ASN 44 HA 0.04 0.12 0.51 -0.75 4.76 4.67 1x3dA5 ASN 44 HB2 0.04 0.03 0.20 -0.04 2.88 3.11 1x3dA5 ASN 44 HB3 0.03 -0.03 0.05 -0.04 2.79 2.80 1x3dA5 ASN 44 HD21 0.03 0.10 0.14 -0.04 7.03 7.26 1x3dA5 ASN 44 HD22 0.03 -0.19 0.15 -0.04 7.74 7.69 1x3dA5 GLY 45 H 0.04 0.36 -0.88 -0.55 8.43 7.40 1x3dA5 GLY 45 HA2 0.10 0.09 0.30 -0.51 4.01 3.99 1x3dA5 GLY 45 HA3 0.18 0.07 0.51 -0.51 4.01 4.26 1x3dA5 SER 46 H 0.01 0.16 0.02 -0.55 8.46 8.11 1x3dA5 SER 46 HA -0.07 0.15 0.76 -0.75 4.49 4.57 1x3dA5 SER 46 HB2 -0.60 0.04 0.04 -0.04 3.95 3.39 1x3dA5 SER 46 HB3 -0.64 -0.11 0.01 -0.04 3.93 3.16 1x3dA5 LYS 47 H -0.09 0.12 0.14 -0.55 8.42 8.04 1x3dA5 LYS 47 HA -0.06 0.03 0.34 -0.75 4.32 3.87 1x3dA5 LYS 47 HB2 -0.05 0.03 0.11 -0.04 1.87 1.92 1x3dA5 LYS 47 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.72 1x3dA5 LYS 47 HG2 -0.08 0.08 -0.48 -0.04 1.46 0.93 1x3dA5 LYS 47 HG3 -0.06 -0.03 0.01 -0.04 1.46 1.34 1x3dA5 LYS 47 HD2 -0.04 -0.05 -0.03 -0.04 1.69 1.53 1x3dA5 LYS 47 HD3 -0.05 0.07 -0.05 -0.04 1.68 1.61 1x3dA5 LYS 47 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1x3dA5 LYS 47 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 1x3dA5 ILE 48 H -0.09 0.10 0.11 -0.55 8.25 7.83 1x3dA5 ILE 48 HA -0.15 0.02 0.42 -0.75 4.18 3.71 1x3dA5 ILE 48 HB -0.19 0.00 0.08 -0.04 1.89 1.74 1x3dA5 ILE 48 HG12 -0.08 -0.00 -0.14 -0.04 1.49 1.23 1x3dA5 ILE 48 HG13 -0.07 -0.04 -0.02 -0.04 1.21 1.04 1x3dA5 ILE 48 HG23 -0.33 -0.01 -0.25 -0.04 0.93 0.30 1x3dA5 ILE 48 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1x3dA5 GLN 49 H -0.15 0.19 0.40 -0.55 8.47 8.36 1x3dA5 GLN 49 HA -0.11 -0.02 0.34 -0.75 4.36 3.82 1x3dA5 GLN 49 HB2 -0.11 0.10 0.17 -0.04 2.15 2.27 1x3dA5 GLN 49 HB3 -0.09 -0.03 -0.02 -0.04 2.02 1.85 1x3dA5 GLN 49 HG2 -0.09 -0.02 0.00 -0.04 2.40 2.25 1x3dA5 GLN 49 HG3 -0.12 -0.14 0.06 -0.04 2.39 2.15 1x3dA5 GLN 49 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.78 1x3dA5 GLN 49 HE22 -0.05 0.02 -0.09 -0.04 7.69 7.53 1x3dA5 ASN 50 H -0.17 0.31 0.13 -0.55 8.53 8.26 1x3dA5 ASN 50 HA -0.29 0.16 0.56 -0.75 4.76 4.44 1x3dA5 ASN 50 HB2 -0.04 0.09 0.05 -0.04 2.88 2.94 1x3dA5 ASN 50 HB3 -0.07 0.00 -0.13 -0.04 2.79 2.55 1x3dA5 ASN 50 HD21 -0.06 -0.02 -0.16 -0.04 7.03 6.76 1x3dA5 ASN 50 HD22 -0.06 0.02 -0.21 -0.04 7.74 7.45 1x3dA5 PHE 51 H 0.07 0.70 0.36 -0.55 8.34 8.92 1x3dA5 PHE 51 HA 0.02 0.16 0.90 -0.75 4.62 4.94 1x3dA5 PHE 51 HB2 0.30 0.01 0.06 -0.04 3.15 3.48 1x3dA5 PHE 51 HB3 0.06 -0.03 0.02 -0.04 3.06 3.07 1x3dA5 PHE 51 HD2 0.18 0.06 -0.08 -0.04 7.28 7.39 1x3dA5 PHE 51 HE2 0.13 0.07 0.01 -0.04 7.38 7.55 1x3dA5 PHE 51 HZ 0.12 -0.08 -0.05 -0.04 7.32 7.27 1x3dA5 VAL 52 H 0.11 0.58 0.35 -0.55 8.24 8.73 1x3dA5 VAL 52 HA 0.09 0.20 1.11 -0.75 4.13 4.77 1x3dA5 VAL 52 HB 0.08 0.01 0.16 -0.04 2.12 2.33 1x3dA5 VAL 52 HG13 0.17 -0.00 -0.16 -0.04 0.97 0.93 1x3dA5 VAL 52 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 1x3dA5 LEU 53 H 0.11 0.70 0.34 -0.55 8.37 8.98 1x3dA5 LEU 53 HA 0.05 0.38 1.02 -0.75 4.35 5.04 1x3dA5 LEU 53 HB2 -0.20 0.01 0.03 -0.04 1.64 1.44 1x3dA5 LEU 53 HB3 0.11 -0.09 0.19 -0.04 1.64 1.81 1x3dA5 LEU 53 HG 0.13 -0.01 -0.14 -0.04 1.64 1.57 1x3dA5 LEU 53 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.74 1x3dA5 LEU 53 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 1x3dA5 GLU 54 H 0.21 0.41 0.39 -0.55 8.60 9.07 1x3dA5 GLU 54 HA 0.27 0.23 0.97 -0.75 4.29 5.01 1x3dA5 GLU 54 HB2 0.19 0.03 -0.05 -0.04 2.09 2.21 1x3dA5 GLU 54 HB3 0.26 -0.09 -0.11 -0.04 1.99 2.02 1x3dA5 GLU 54 HG2 0.09 -0.02 -0.41 -0.04 2.34 1.96 1x3dA5 GLU 54 HG3 0.17 0.04 -0.46 -0.04 2.34 2.05 1x3dA5 TRP 55 H 0.46 0.42 0.36 -0.55 7.97 8.66 1x3dA5 TRP 55 HA -0.48 0.25 0.69 -0.75 4.62 4.33 1x3dA5 TRP 55 HB2 -0.77 0.06 0.24 -0.04 3.23 2.72 1x3dA5 TRP 55 HB3 0.02 0.05 -0.13 -0.04 3.23 3.12 1x3dA5 TRP 55 HD1 0.01 0.07 0.14 -0.04 7.22 7.39 1x3dA5 TRP 55 HE1 0.06 0.11 -0.02 -0.04 10.20 10.30 1x3dA5 TRP 55 HE3 -0.15 0.03 -0.07 -0.04 7.59 7.37 1x3dA5 TRP 55 HZ2 0.07 0.07 -0.02 -0.04 7.44 7.52 1x3dA5 TRP 55 HZ3 0.08 0.06 -0.13 -0.04 7.13 7.10 1x3dA5 TRP 55 HH2 0.05 0.14 -0.08 -0.04 7.19 7.25 1x3dA5 ASP 56 H -0.69 0.28 0.22 -0.55 8.40 7.66 1x3dA5 ASP 56 HA -0.61 0.64 0.93 -0.75 4.63 4.83 1x3dA5 ASP 56 HB2 -0.43 -0.20 0.30 -0.04 2.71 2.33 1x3dA5 ASP 56 HB3 -0.85 0.08 -0.07 -0.04 2.70 1.81 1x3dA5 GLU 57 H -2.11 0.17 -0.47 -0.55 8.60 5.64 1x3dA5 GLU 57 HA -3.27 0.07 0.24 -0.75 4.29 0.58 1x3dA5 GLU 57 HB2 -0.64 0.01 -0.27 -0.04 2.09 1.16 1x3dA5 GLU 57 HB3 -0.60 0.07 0.15 -0.04 1.99 1.57 1x3dA5 GLU 57 HG2 -0.56 0.04 0.02 -0.04 2.34 1.80 1x3dA5 GLU 57 HG3 -1.02 -0.01 -0.04 -0.04 2.34 1.23 1x3dA5 GLY 58 H -0.66 -0.19 -0.64 -0.55 8.43 6.39 1x3dA5 GLY 58 HA2 -0.29 0.08 0.29 -0.51 4.01 3.58 1x3dA5 GLY 58 HA3 -0.22 0.05 0.14 -0.51 4.01 3.48 1x3dA5 LYS 59 H -0.35 0.26 0.02 -0.55 8.42 7.80 1x3dA5 LYS 59 HA -0.16 0.23 0.76 -0.75 4.32 4.39 1x3dA5 LYS 59 HB2 -0.24 -0.20 0.22 -0.04 1.87 1.62 1x3dA5 LYS 59 HB3 -0.15 -0.02 -0.01 -0.04 1.79 1.57 1x3dA5 LYS 59 HG2 -0.29 0.20 -0.15 -0.04 1.46 1.18 1x3dA5 LYS 59 HG3 -0.24 -0.07 -0.03 -0.04 1.46 1.07 1x3dA5 LYS 59 HD2 -0.14 -0.03 -0.02 -0.04 1.69 1.47 1x3dA5 LYS 59 HD3 -0.12 -0.05 -0.00 -0.04 1.68 1.47 1x3dA5 LYS 59 HE2 -0.12 0.03 0.08 -0.04 2.99 2.94 1x3dA5 LYS 59 HE3 -0.15 0.13 -0.03 -0.04 2.99 2.89 1x3dA5 GLY 60 H -0.19 -0.13 0.21 -0.55 8.43 7.77 1x3dA5 GLY 60 HA2 -0.09 0.01 0.26 -0.51 4.01 3.69 1x3dA5 GLY 60 HA3 -0.07 0.31 0.91 -0.51 4.01 4.66 1x3dA5 ASN 61 H -0.12 -0.23 0.21 -0.55 8.53 7.85 1x3dA5 ASN 61 HA -0.04 0.31 0.95 -0.75 4.76 5.23 1x3dA5 ASN 61 HB2 -0.07 -0.09 0.01 -0.04 2.88 2.69 1x3dA5 ASN 61 HB3 -0.04 0.08 0.03 -0.04 2.79 2.82 1x3dA5 ASN 61 HD21 -0.07 0.10 -0.30 -0.04 7.03 6.72 1x3dA5 ASN 61 HD22 -0.05 0.19 -0.51 -0.04 7.74 7.33 1x3dA5 GLY 62 H -0.10 -0.17 0.22 -0.55 8.43 7.83 1x3dA5 GLY 62 HA2 0.12 -0.00 0.24 -0.51 4.01 3.87 1x3dA5 GLY 62 HA3 0.08 0.31 0.89 -0.51 4.01 4.78 1x3dA5 GLU 63 H -0.11 -0.12 0.11 -0.55 8.60 7.93 1x3dA5 GLU 63 HA 0.06 0.20 0.72 -0.75 4.29 4.51 1x3dA5 GLU 63 HB2 -0.06 0.08 -0.03 -0.04 2.09 2.04 1x3dA5 GLU 63 HB3 -0.04 0.06 -0.00 -0.04 1.99 1.96 1x3dA5 GLU 63 HG2 -0.11 -0.07 0.08 -0.04 2.34 2.20 1x3dA5 GLU 63 HG3 -0.21 -0.09 0.23 -0.04 2.34 2.24 1x3dA5 PHE 64 H 0.30 0.27 0.10 -0.55 8.34 8.46 1x3dA5 PHE 64 HA -0.07 0.19 0.55 -0.75 4.62 4.54 1x3dA5 PHE 64 HB2 -0.12 0.04 0.05 -0.04 3.15 3.07 1x3dA5 PHE 64 HB3 -0.09 0.00 -0.16 -0.04 3.06 2.77 1x3dA5 PHE 64 HD2 -0.07 0.10 -0.35 -0.04 7.28 6.92 1x3dA5 PHE 64 HE2 -0.04 0.01 -0.24 -0.04 7.38 7.07 1x3dA5 PHE 64 HZ -0.05 -0.00 -0.13 -0.04 7.32 7.10 1x3dA5 CYS 65 H 0.08 0.36 0.30 -0.55 8.50 8.70 1x3dA5 CYS 65 HA 0.08 0.17 0.84 -0.75 4.58 4.92 1x3dA5 CYS 65 HB2 0.04 0.03 -0.01 -0.04 2.97 2.99 1x3dA5 CYS 65 HB3 0.08 0.06 0.01 -0.04 2.97 3.08 1x3dA5 GLN 66 H 0.09 0.12 0.11 -0.55 8.47 8.25 1x3dA5 GLN 66 HA 0.13 0.11 0.43 -0.75 4.36 4.28 1x3dA5 GLN 66 HB2 0.07 -0.01 0.11 -0.04 2.15 2.28 1x3dA5 GLN 66 HB3 0.06 0.00 0.12 -0.04 2.02 2.16 1x3dA5 GLN 66 HG2 0.03 -0.00 -0.32 -0.04 2.40 2.06 1x3dA5 GLN 66 HG3 0.06 0.03 -0.06 -0.04 2.39 2.37 1x3dA5 GLN 66 HE21 -0.05 -0.03 -0.13 -0.04 6.97 6.73 1x3dA5 GLN 66 HE22 -0.03 0.00 -0.05 -0.04 7.69 7.58 1x3dA5 CYS 67 H 0.15 0.67 0.49 -0.55 8.50 9.26 1x3dA5 CYS 67 HA 0.17 0.16 0.85 -0.75 4.58 5.00 1x3dA5 CYS 67 HB2 0.17 -0.05 0.04 -0.04 2.97 3.08 1x3dA5 CYS 67 HB3 0.01 -0.05 -0.08 -0.04 2.97 2.81 1x3dA5 TYR 68 H 0.08 0.31 0.21 -0.55 8.29 8.34 1x3dA5 TYR 68 HA -0.25 0.16 0.75 -0.75 4.56 4.46 1x3dA5 TYR 68 HB2 -1.05 0.07 -0.19 -0.04 3.06 1.86 1x3dA5 TYR 68 HB3 -0.16 -0.05 -0.01 -0.04 2.98 2.72 1x3dA5 TYR 68 HD2 -0.39 0.02 -0.18 -0.04 7.15 6.56 1x3dA5 TYR 68 HE2 0.06 0.06 -0.14 -0.04 6.85 6.79 1x3dA5 MET 69 H -0.63 0.21 0.07 -0.55 8.47 7.57 1x3dA5 MET 69 HA -0.09 0.47 1.07 -0.75 4.52 5.22 1x3dA5 MET 69 HB2 -0.06 -0.01 -0.06 -0.04 2.15 1.98 1x3dA5 MET 69 HB3 -0.15 -0.04 0.10 -0.04 2.03 1.91 1x3dA5 MET 69 HG2 -0.10 -0.03 -0.27 -0.04 2.63 2.19 1x3dA5 MET 69 HG3 -0.04 0.11 -0.08 -0.04 2.56 2.51 1x3dA5 MET 69 HE3 -0.03 -0.00 -0.11 -0.04 2.10 1.92 1x3dA5 GLY 70 H 0.02 0.45 0.21 -0.55 8.43 8.56 1x3dA5 GLY 70 HA2 -0.08 0.13 0.48 -0.51 4.01 4.03 1x3dA5 GLY 70 HA3 -0.12 -0.04 0.40 -0.51 4.01 3.74 1x3dA5 SER 71 H 0.12 0.06 0.22 -0.55 8.46 8.32 1x3dA5 SER 71 HA 0.18 0.20 0.88 -0.75 4.49 5.00 1x3dA5 SER 71 HB2 0.05 0.02 0.13 -0.04 3.95 4.12 1x3dA5 SER 71 HB3 0.10 -0.06 0.12 -0.04 3.93 4.05 1x3dA5 GLN 72 H 0.23 -0.06 0.13 -0.55 8.47 8.22 1x3dA5 GLN 72 HA 0.05 0.04 0.38 -0.75 4.36 4.09 1x3dA5 GLN 72 HB2 0.24 -0.02 0.12 -0.04 2.15 2.44 1x3dA5 GLN 72 HB3 -0.04 0.01 0.06 -0.04 2.02 2.00 1x3dA5 GLN 72 HG2 0.07 -0.03 0.11 -0.04 2.40 2.50 1x3dA5 GLN 72 HG3 0.05 0.05 0.08 -0.04 2.39 2.53 1x3dA5 GLN 72 HE21 0.00 0.00 0.04 -0.04 6.97 6.97 1x3dA5 GLN 72 HE22 -0.04 0.02 0.03 -0.04 7.69 7.65 1x3dA5 LYS 73 H -0.26 0.11 0.15 -0.55 8.42 7.86 1x3dA5 LYS 73 HA -0.68 0.23 0.76 -0.75 4.32 3.88 1x3dA5 LYS 73 HB2 -0.57 -0.05 0.14 -0.04 1.87 1.35 1x3dA5 LYS 73 HB3 -1.28 0.12 0.12 -0.04 1.79 0.71 1x3dA5 LYS 73 HG2 -0.78 0.05 -0.17 -0.04 1.46 0.52 1x3dA5 LYS 73 HG3 -0.12 0.03 -0.11 -0.04 1.46 1.22 1x3dA5 LYS 73 HD2 -0.22 0.08 0.03 -0.04 1.69 1.53 1x3dA5 LYS 73 HD3 0.02 -0.03 -0.11 -0.04 1.68 1.51 1x3dA5 LYS 73 HE2 -0.14 -0.02 0.04 -0.04 2.99 2.82 1x3dA5 LYS 73 HE3 -0.04 -0.04 0.04 -0.04 2.99 2.91 1x3dA5 GLN 74 H -0.53 0.11 -0.32 -0.55 8.47 7.19 1x3dA5 GLN 74 HA -1.12 0.34 0.81 -0.75 4.36 3.63 1x3dA5 GLN 74 HB2 -0.52 0.07 -0.06 -0.04 2.15 1.60 1x3dA5 GLN 74 HB3 -0.35 -0.09 0.01 -0.04 2.02 1.55 1x3dA5 GLN 74 HG2 -0.25 -0.04 -0.38 -0.04 2.40 1.70 1x3dA5 GLN 74 HG3 -0.29 0.06 -0.10 -0.04 2.39 2.02 1x3dA5 GLN 74 HE21 -0.15 -0.05 -0.16 -0.04 6.97 6.57 1x3dA5 GLN 74 HE22 -0.12 0.01 -0.08 -0.04 7.69 7.46 1x3dA5 PHE 75 H -0.11 0.45 0.17 -0.55 8.34 8.30 1x3dA5 PHE 75 HA -0.30 0.11 0.78 -0.75 4.62 4.45 1x3dA5 PHE 75 HB2 -0.95 0.05 -0.18 -0.04 3.15 2.04 1x3dA5 PHE 75 HB3 -0.10 -0.00 -0.03 -0.04 3.06 2.89 1x3dA5 PHE 75 HD2 -0.18 -0.04 -0.07 -0.04 7.28 6.95 1x3dA5 PHE 75 HE2 -0.17 0.00 -0.11 -0.04 7.38 7.06 1x3dA5 PHE 75 HZ -0.09 0.03 -0.08 -0.04 7.32 7.14 1x3dA5 LYS 76 H -0.24 0.18 0.08 -0.55 8.42 7.89 1x3dA5 LYS 76 HA -0.45 0.27 0.94 -0.75 4.32 4.33 1x3dA5 LYS 76 HB2 -0.20 -0.02 -0.01 -0.04 1.87 1.60 1x3dA5 LYS 76 HB3 -0.19 0.00 0.13 -0.04 1.79 1.69 1x3dA5 LYS 76 HG2 -0.22 -0.01 -0.47 -0.04 1.46 0.73 1x3dA5 LYS 76 HG3 -0.19 -0.01 -0.28 -0.04 1.46 0.94 1x3dA5 LYS 76 HD2 -0.11 0.02 -0.08 -0.04 1.69 1.48 1x3dA5 LYS 76 HD3 -0.10 0.00 -0.10 -0.04 1.68 1.44 1x3dA5 LYS 76 HE2 -0.08 -0.02 -0.15 -0.04 2.99 2.71 1x3dA5 LYS 76 HE3 -0.10 -0.01 -0.20 -0.04 2.99 2.64 1x3dA5 ILE 77 H -0.62 0.69 0.31 -0.55 8.25 8.09 1x3dA5 ILE 77 HA -0.61 0.09 0.63 -0.75 4.18 3.53 1x3dA5 ILE 77 HB -0.37 -0.03 0.19 -0.04 1.89 1.64 1x3dA5 ILE 77 HG12 -0.55 0.03 -0.07 -0.04 1.49 0.86 1x3dA5 ILE 77 HG13 -1.31 -0.03 -0.15 -0.04 1.21 -0.32 1x3dA5 ILE 77 HG23 -0.34 0.01 -0.16 -0.04 0.93 0.40 1x3dA5 ILE 77 HD13 -0.53 -0.01 -0.06 -0.04 0.88 0.23 1x3dA5 THR 78 H -0.13 0.20 0.19 -0.55 8.28 7.99 1x3dA5 THR 78 HA -0.05 0.10 0.77 -0.75 4.39 4.46 1x3dA5 THR 78 HB -0.01 -0.08 0.22 -0.04 4.32 4.41 1x3dA5 THR 78 HG23 -0.06 0.00 -0.05 -0.04 1.22 1.07 1x3dA5 LYS 79 H 0.01 0.19 0.22 -0.55 8.42 8.28 1x3dA5 LYS 79 HA 0.04 0.02 0.38 -0.75 4.32 4.00 1x3dA5 LYS 79 HB2 0.08 0.21 0.05 -0.04 1.87 2.18 1x3dA5 LYS 79 HB3 0.06 -0.00 0.19 -0.04 1.79 2.00 1x3dA5 LYS 79 HG2 0.03 -0.01 0.04 -0.04 1.46 1.49 1x3dA5 LYS 79 HG3 0.05 -0.05 -0.21 -0.04 1.46 1.20 1x3dA5 LYS 79 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 1x3dA5 LYS 79 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 1x3dA5 LYS 79 HE2 0.04 -0.01 0.00 -0.04 2.99 2.97 1x3dA5 LYS 79 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 1x3dA5 LEU 80 H 0.04 0.12 -0.15 -0.55 8.37 7.83 1x3dA5 LEU 80 HA 0.09 0.26 0.80 -0.75 4.35 4.74 1x3dA5 LEU 80 HB2 0.06 -0.16 -0.36 -0.04 1.64 1.14 1x3dA5 LEU 80 HB3 0.11 -0.01 0.01 -0.04 1.64 1.71 1x3dA5 LEU 80 HG 0.08 0.02 -0.81 -0.04 1.64 0.89 1x3dA5 LEU 80 HD13 0.11 -0.03 -0.19 -0.04 0.93 0.78 1x3dA5 LEU 80 HD23 0.36 0.05 -0.21 -0.04 0.89 1.05 1x3dA5 SER 81 H 0.06 0.16 0.13 -0.55 8.46 8.26 1x3dA5 SER 81 HA 0.03 0.22 1.01 -0.75 4.49 4.99 1x3dA5 SER 81 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 1x3dA5 SER 81 HB3 0.02 0.09 0.05 -0.04 3.93 4.05 1x3dA5 PRO 82 HA 0.05 0.03 0.48 -0.51 4.44 4.49 1x3dA5 PRO 82 HB2 0.04 0.01 0.04 -0.04 2.28 2.32 1x3dA5 PRO 82 HB3 0.03 -0.03 0.20 -0.04 2.02 2.18 1x3dA5 PRO 82 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1x3dA5 PRO 82 HG3 0.02 -0.03 0.11 -0.04 2.03 2.10 1x3dA5 PRO 82 HD2 0.03 0.04 0.26 -0.04 3.68 3.97 1x3dA5 PRO 82 HD3 0.03 0.19 0.24 -0.04 3.65 4.06 1x3dA5 ALA 83 H 0.10 0.29 -0.01 -0.55 8.40 8.23 1x3dA5 ALA 83 HA 0.21 0.01 0.24 -0.75 4.34 4.05 1x3dA5 ALA 83 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.41 1x3dA5 MET 84 H 0.06 0.06 -0.08 -0.55 8.47 7.96 1x3dA5 MET 84 HA -0.05 0.22 0.92 -0.75 4.52 4.86 1x3dA5 MET 84 HB2 -0.00 0.07 -0.15 -0.04 2.15 2.03 1x3dA5 MET 84 HB3 0.01 -0.00 0.16 -0.04 2.03 2.16 1x3dA5 MET 84 HG2 -0.09 -0.14 -0.30 -0.04 2.63 2.06 1x3dA5 MET 84 HG3 -0.08 0.20 0.03 -0.04 2.56 2.67 1x3dA5 MET 84 HE3 0.11 -0.06 -0.18 -0.04 2.10 1.94 1x3dA5 GLY 85 H -0.38 0.23 0.01 -0.55 8.43 7.74 1x3dA5 GLY 85 HA2 -1.16 0.25 0.59 -0.51 4.01 3.17 1x3dA5 GLY 85 HA3 -1.17 -0.02 0.29 -0.51 4.01 2.60 1x3dA5 CYS 86 H -0.13 0.67 0.47 -0.55 8.50 8.96 1x3dA5 CYS 86 HA -0.28 -0.00 1.00 -0.75 4.58 4.55 1x3dA5 CYS 86 HB2 -0.24 -0.01 -0.04 -0.04 2.97 2.64 1x3dA5 CYS 86 HB3 -0.12 -0.01 -0.04 -0.04 2.97 2.76 1x3dA5 LYS 87 H -0.42 -0.05 0.21 -0.55 8.42 7.62 1x3dA5 LYS 87 HA 0.03 0.44 1.06 -0.75 4.32 5.09 1x3dA5 LYS 87 HB2 -0.26 -0.17 0.08 -0.04 1.87 1.49 1x3dA5 LYS 87 HB3 0.19 0.09 0.02 -0.04 1.79 2.04 1x3dA5 LYS 87 HG2 0.08 0.10 -0.25 -0.04 1.46 1.34 1x3dA5 LYS 87 HG3 -0.04 -0.08 -0.17 -0.04 1.46 1.13 1x3dA5 LYS 87 HD2 0.06 -0.07 -0.09 -0.04 1.69 1.55 1x3dA5 LYS 87 HD3 0.29 0.02 -0.11 -0.04 1.68 1.84 1x3dA5 LYS 87 HE2 0.09 0.04 -0.21 -0.04 2.99 2.87 1x3dA5 LYS 87 HE3 0.06 -0.01 -0.13 -0.04 2.99 2.87 1x3dA5 PHE 88 H 0.32 0.56 0.41 -0.55 8.34 9.08 1x3dA5 PHE 88 HA 0.24 0.36 1.01 -0.75 4.62 5.48 1x3dA5 PHE 88 HB2 0.17 0.02 -0.02 -0.04 3.15 3.27 1x3dA5 PHE 88 HB3 0.10 -0.02 0.10 -0.04 3.06 3.19 1x3dA5 PHE 88 HD2 0.19 0.04 -0.12 -0.04 7.28 7.35 1x3dA5 PHE 88 HE2 0.06 0.03 -0.10 -0.04 7.38 7.34 1x3dA5 PHE 88 HZ 0.23 -0.00 -0.12 -0.04 7.32 7.38 1x3dA5 ARG 89 H 0.31 0.35 0.32 -0.55 8.46 8.90 1x3dA5 ARG 89 HA 0.19 0.15 0.67 -0.75 4.34 4.59 1x3dA5 ARG 89 HB2 0.21 0.11 -0.04 -0.04 1.90 2.14 1x3dA5 ARG 89 HB3 0.16 0.01 -0.23 -0.04 1.80 1.71 1x3dA5 ARG 89 HG2 0.30 -0.04 -0.04 -0.04 1.67 1.86 1x3dA5 ARG 89 HG3 0.25 0.03 -0.05 -0.04 1.67 1.86 1x3dA5 ARG 89 HD2 -0.52 0.06 -0.11 -0.04 3.22 2.61 1x3dA5 ARG 89 HD3 -0.44 -0.03 -0.15 -0.04 3.22 2.56 1x3dA5 LEU 90 H 0.08 0.21 0.17 -0.55 8.37 8.28 1x3dA5 LEU 90 HA -0.10 0.19 0.99 -0.75 4.35 4.68 1x3dA5 LEU 90 HB2 -0.43 -0.06 -0.01 -0.04 1.64 1.09 1x3dA5 LEU 90 HB3 -0.13 0.14 0.09 -0.04 1.64 1.70 1x3dA5 LEU 90 HG -0.20 0.00 -0.14 -0.04 1.64 1.26 1x3dA5 LEU 90 HD13 -1.38 -0.02 -0.09 -0.04 0.93 -0.59 1x3dA5 LEU 90 HD23 -0.23 0.02 -0.08 -0.04 0.89 0.55 1x3dA5 SER 91 H -0.05 0.23 0.23 -0.55 8.46 8.33 1x3dA5 SER 91 HA -0.14 0.18 0.76 -0.75 4.49 4.54 1x3dA5 SER 91 HB2 -0.72 0.31 -0.03 -0.04 3.95 3.46 1x3dA5 SER 91 HB3 -0.94 -0.06 -0.19 -0.04 3.93 2.70 1x3dA5 ALA 92 H -0.08 0.29 0.20 -0.55 8.40 8.27 1x3dA5 ALA 92 HA -0.03 0.17 0.99 -0.75 4.34 4.72 1x3dA5 ALA 92 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1x3dA5 ARG 93 H -0.13 0.45 0.27 -0.55 8.46 8.51 1x3dA5 ARG 93 HA -0.08 0.32 1.10 -0.75 4.34 4.93 1x3dA5 ARG 93 HB2 -0.07 -0.04 -0.12 -0.04 1.90 1.63 1x3dA5 ARG 93 HB3 -0.07 0.05 0.07 -0.04 1.80 1.80 1x3dA5 ARG 93 HG2 -0.06 0.19 -0.43 -0.04 1.67 1.34 1x3dA5 ARG 93 HG3 -0.03 -0.19 -0.54 -0.04 1.67 0.87 1x3dA5 ARG 93 HD2 -0.02 -0.01 -0.12 -0.04 3.22 3.03 1x3dA5 ARG 93 HD3 -0.04 -0.03 -0.18 -0.04 3.22 2.92 1x3dA5 ASN 94 H -0.08 0.46 0.24 -0.55 8.53 8.60 1x3dA5 ASN 94 HA -0.16 -0.01 1.02 -0.75 4.76 4.86 1x3dA5 ASN 94 HB2 -0.34 -0.03 0.02 -0.04 2.88 2.49 1x3dA5 ASN 94 HB3 -0.17 0.07 -0.17 -0.04 2.79 2.48 1x3dA5 ASN 94 HD21 -0.19 0.20 -0.04 -0.04 7.03 6.96 1x3dA5 ASN 94 HD22 0.12 0.14 -0.15 -0.04 7.74 7.80 1x3dA5 ASP 95 H -0.28 0.26 0.10 -0.55 8.40 7.93 1x3dA5 ASP 95 HA -0.10 0.07 0.28 -0.75 4.63 4.13 1x3dA5 ASP 95 HB2 -0.20 0.00 0.13 -0.04 2.71 2.59 1x3dA5 ASP 95 HB3 -0.31 -0.00 -0.03 -0.04 2.70 2.32 1x3dA5 TYR 96 H -0.44 -0.11 -0.74 -0.55 8.29 6.44 1x3dA5 TYR 96 HA -0.01 0.11 0.49 -0.75 4.56 4.40 1x3dA5 TYR 96 HB2 -0.02 -0.11 -0.04 -0.04 3.06 2.85 1x3dA5 TYR 96 HB3 -0.01 0.02 -0.07 -0.04 2.98 2.88 1x3dA5 TYR 96 HD2 -0.01 0.10 -0.46 -0.04 7.15 6.74 1x3dA5 TYR 96 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.77 1x3dA5 GLY 97 H 0.09 0.03 0.10 -0.55 8.43 8.10 1x3dA5 GLY 97 HA2 0.02 0.14 0.34 -0.51 4.01 4.00 1x3dA5 GLY 97 HA3 0.04 0.06 0.35 -0.51 4.01 3.95 1x3dA5 THR 98 H 0.00 0.16 0.12 -0.55 8.28 8.00 1x3dA5 THR 98 HA -0.09 0.07 0.65 -0.75 4.39 4.28 1x3dA5 THR 98 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 1x3dA5 THR 98 HG23 -0.35 0.07 -0.27 -0.04 1.22 0.63 1x3dA5 SER 99 H -0.11 0.68 0.36 -0.55 8.46 8.85 1x3dA5 SER 99 HA -0.04 -0.02 0.44 -0.75 4.49 4.11 1x3dA5 SER 99 HB2 -0.03 0.06 -0.14 -0.04 3.95 3.80 1x3dA5 SER 99 HB3 -0.02 -0.10 0.05 -0.04 3.93 3.81 1x3dA5 GLY 100 H -0.03 0.07 0.10 -0.55 8.43 8.02 1x3dA5 GLY 100 HA2 0.02 -0.01 0.32 -0.51 4.01 3.82 1x3dA5 GLY 100 HA3 0.00 -0.00 0.29 -0.51 4.01 3.79 1x3dA5 PHE 101 H 0.22 0.03 0.14 -0.55 8.34 8.18 1x3dA5 PHE 101 HA 0.00 0.23 0.74 -0.75 4.62 4.84 1x3dA5 PHE 101 HB2 -0.04 -0.08 0.10 -0.04 3.15 3.08 1x3dA5 PHE 101 HB3 -0.02 0.04 -0.07 -0.04 3.06 2.97 1x3dA5 PHE 101 HD2 -0.00 -0.05 -0.19 -0.04 7.28 7.00 1x3dA5 PHE 101 HE2 0.02 0.04 -0.12 -0.04 7.38 7.27 1x3dA5 PHE 101 HZ 0.02 -0.05 -0.12 -0.04 7.32 7.13 1x3dA5 SER 102 H 0.10 0.70 0.31 -0.55 8.46 9.01 1x3dA5 SER 102 HA 0.06 0.00 0.27 -0.75 4.49 4.06 1x3dA5 SER 102 HB2 0.06 -0.11 0.01 -0.04 3.95 3.88 1x3dA5 SER 102 HB3 0.04 0.43 0.12 -0.04 3.93 4.48 1x3dA5 GLU 103 H 0.06 0.08 0.13 -0.55 8.60 8.32 1x3dA5 GLU 103 HA 0.04 0.00 0.44 -0.75 4.29 4.02 1x3dA5 GLU 103 HB2 0.05 -0.02 0.15 -0.04 2.09 2.23 1x3dA5 GLU 103 HB3 0.04 0.06 0.02 -0.04 1.99 2.07 1x3dA5 GLU 103 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 1x3dA5 GLU 103 HG3 0.04 -0.02 0.10 -0.04 2.34 2.43 1x3dA5 GLU 104 H 0.03 0.06 0.21 -0.55 8.60 8.35 1x3dA5 GLU 104 HA 0.12 0.14 0.44 -0.75 4.29 4.23 1x3dA5 GLU 104 HB2 0.04 -0.04 0.12 -0.04 2.09 2.16 1x3dA5 GLU 104 HB3 0.12 -0.04 -0.02 -0.04 1.99 2.01 1x3dA5 GLU 104 HG2 -0.07 0.05 0.13 -0.04 2.34 2.40 1x3dA5 GLU 104 HG3 -0.11 -0.03 0.03 -0.04 2.34 2.19 1x3dA5 VAL 105 H 0.21 0.44 0.39 -0.55 8.24 8.74 1x3dA5 VAL 105 HA 0.05 0.15 0.98 -0.75 4.13 4.56 1x3dA5 VAL 105 HB 0.09 -0.01 -0.02 -0.04 2.12 2.14 1x3dA5 VAL 105 HG13 0.12 0.10 -0.03 -0.04 0.97 1.12 1x3dA5 VAL 105 HG23 0.37 -0.04 0.12 -0.04 0.95 1.36 1x3dA5 LEU 106 H -0.05 0.21 0.16 -0.55 8.37 8.14 1x3dA5 LEU 106 HA 0.11 0.15 0.89 -0.75 4.35 4.74 1x3dA5 LEU 106 HB2 0.06 -0.01 -0.10 -0.04 1.64 1.55 1x3dA5 LEU 106 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 1x3dA5 LEU 106 HG 0.21 0.02 -0.40 -0.04 1.64 1.42 1x3dA5 LEU 106 HD13 -0.03 -0.01 -0.24 -0.04 0.93 0.61 1x3dA5 LEU 106 HD23 0.19 0.00 -0.11 -0.04 0.89 0.94 1x3dA5 TYR 107 H 0.25 0.54 0.24 -0.55 8.29 8.77 1x3dA5 TYR 107 HA 0.19 0.17 0.89 -0.75 4.56 5.06 1x3dA5 TYR 107 HB2 0.35 0.10 0.02 -0.04 3.06 3.49 1x3dA5 TYR 107 HB3 0.15 -0.05 -0.08 -0.04 2.98 2.96 1x3dA5 TYR 107 HD2 0.19 -0.00 -0.13 -0.04 7.15 7.16 1x3dA5 TYR 107 HE2 0.07 0.05 -0.06 -0.04 6.85 6.87 1x3dA5 TYR 108 H 0.38 0.21 0.05 -0.55 8.29 8.38 1x3dA5 TYR 108 HA 0.12 0.18 0.79 -0.75 4.56 4.91 1x3dA5 TYR 108 HB2 0.07 -0.02 0.05 -0.04 3.06 3.12 1x3dA5 TYR 108 HB3 0.06 0.08 -0.04 -0.04 2.98 3.04 1x3dA5 TYR 108 HD2 0.04 -0.04 -0.32 -0.04 7.15 6.79 1x3dA5 TYR 108 HE2 0.02 0.05 -0.11 -0.04 6.85 6.76 1x3dA5 THR 109 H 0.10 0.28 0.04 -0.55 8.28 8.16 1x3dA5 THR 109 HA 0.09 -0.01 0.31 -0.75 4.39 4.02 1x3dA5 THR 109 HB 0.06 0.21 0.10 -0.04 4.32 4.64 1x3dA5 THR 109 HG23 0.08 0.03 0.04 -0.04 1.22 1.33 1x3dA5 SER 110 H 0.05 0.15 -0.04 -0.55 8.46 8.07 1x3dA5 SER 110 HA 0.06 0.03 0.34 -0.75 4.49 4.17 1x3dA5 SER 110 HB2 0.02 0.13 -0.07 -0.04 3.95 3.99 1x3dA5 SER 110 HB3 0.03 -0.10 -0.16 -0.04 3.93 3.66 1x3dA5 GLY 111 H 0.05 0.12 0.03 -0.55 8.43 8.08 1x3dA5 GLY 111 HA2 0.04 0.05 0.45 -0.51 4.01 4.03 1x3dA5 GLY 111 HA3 0.05 0.04 0.38 -0.51 4.01 3.98 1x3dA5 CYS 112 H 0.04 0.22 0.17 -0.55 8.50 8.37 1x3dA5 CYS 112 HA 0.01 0.21 1.00 -0.75 4.58 5.05 1x3dA5 CYS 112 HB2 -0.00 0.05 0.05 -0.04 2.97 3.02 1x3dA5 CYS 112 HB3 0.01 0.02 -0.02 -0.04 2.97 2.94 1x3dA5 SER 113 H 0.00 0.27 0.22 -0.55 8.46 8.42 1x3dA5 SER 113 HA 0.00 0.13 0.72 -0.75 4.49 4.58 1x3dA5 SER 113 HB2 0.01 -0.06 0.07 -0.04 3.95 3.93 1x3dA5 SER 113 HB3 0.02 -0.00 -0.25 -0.04 3.93 3.66 1x3dA5 GLY 114 H 0.00 0.07 0.07 -0.55 8.43 8.03 1x3dA5 GLY 114 HA2 -0.00 0.12 0.47 -0.51 4.01 4.09 1x3dA5 GLY 114 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 1x3dA5 PRO 115 HA 0.00 0.05 0.46 -0.51 4.44 4.44 1x3dA5 PRO 115 HB2 0.00 0.10 -0.02 -0.04 2.28 2.31 1x3dA5 PRO 115 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1x3dA5 PRO 115 HG2 0.00 -0.17 0.13 -0.04 2.03 1.95 1x3dA5 PRO 115 HG3 -0.00 0.11 0.09 -0.04 2.03 2.20 1x3dA5 PRO 115 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 1x3dA5 PRO 115 HD3 -0.00 0.15 0.18 -0.04 3.65 3.93 1x3dA5 SER 116 H 0.00 0.14 0.16 -0.55 8.46 8.22 1x3dA5 SER 116 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 1x3dA5 SER 116 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 1x3dA5 SER 116 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1x3dA5 SER 117 H 0.00 0.09 0.15 -0.55 8.46 8.16 1x3dA5 SER 117 HA 0.00 -0.01 0.33 -0.75 4.49 4.06 1x3dA5 SER 117 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 1x3dA5 SER 117 HB3 0.00 -0.04 0.03 -0.04 3.93 3.88 1x3dA5 GLY 118 H 0.00 0.27 -0.47 -0.55 8.43 7.69 1x3dA5 GLY 118 HA2 0.00 0.10 0.40 -0.51 4.01 3.99 1x3dA5 GLY 118 HA3 0.00 0.06 0.04 -0.51 4.01 3.61