============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 17 1.000 -27.094 86.410 -1.718 -99.200 -91.000 TYR 19 0.840 -16.756 84.234 1.476 -99.200 -91.000 HIS 24 0.900 -12.174 85.186 -11.176 -99.200 -91.000 TYR 27 0.840 -10.549 68.946 -10.272 -99.200 -91.000 TRP 39 1.040 -4.331 66.934 -4.778 -99.200 -91.000 TRP6 39 1.020 -6.000 67.568 -6.329 -99.200 -91.000 TYR 42 0.840 -8.511 72.463 -6.642 -99.200 -91.000 PHE 44 1.000 -6.002 70.378 2.446 -99.200 -91.000 TYR 45 0.840 -1.137 76.225 1.260 -99.200 -91.000 PHE 53 1.000 -10.587 87.232 -1.186 -99.200 -91.000 TRP 57 1.040 -20.470 86.690 -1.734 -99.200 -91.000 TRP6 57 1.020 -21.018 86.530 0.559 -99.200 -91.000 HIS 59 0.900 -30.447 84.605 -3.858 -99.200 -91.000 TRP 66 1.040 -22.016 78.040 -6.741 -99.200 -91.000 TRP6 66 1.020 -20.378 78.252 -5.052 -99.200 -91.000 PHE 67 1.000 -23.639 86.374 -6.438 -99.200 -91.000 TYR 76 0.840 -17.090 93.204 7.349 -99.200 -91.000 PHE 78 1.000 -20.971 92.458 -1.365 -99.200 -91.000 TYR 82 0.840 -16.463 89.309 -11.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x31D1 MET 1 HA 0.04 -0.12 0.24 -0.75 4.52 3.93 1x31D1 MET 1 HB2 0.03 0.00 0.06 -0.04 2.15 2.20 1x31D1 MET 1 HB3 0.02 0.01 0.09 -0.04 2.03 2.11 1x31D1 MET 1 HG2 0.02 -0.00 -0.01 -0.04 2.63 2.60 1x31D1 MET 1 HG3 0.02 0.13 -0.18 -0.04 2.56 2.50 1x31D1 MET 1 HE3 0.03 0.03 0.01 -0.04 2.10 2.12 1x31D1 MET 2 H 0.05 0.05 0.10 -0.55 8.47 8.12 1x31D1 MET 2 HA 0.07 0.11 0.46 -0.75 4.52 4.40 1x31D1 MET 2 HB2 0.02 -0.11 0.06 -0.04 2.15 2.08 1x31D1 MET 2 HB3 0.13 0.06 -0.05 -0.04 2.03 2.13 1x31D1 MET 2 HG2 0.15 0.09 0.04 -0.04 2.63 2.87 1x31D1 MET 2 HG3 0.09 -0.02 0.06 -0.04 2.56 2.64 1x31D1 MET 2 HE3 0.02 -0.01 0.03 -0.04 2.10 2.10 1x31D1 LEU 3 H -0.00 0.21 0.17 -0.55 8.37 8.20 1x31D1 LEU 3 HA -0.08 0.16 0.69 -0.75 4.35 4.36 1x31D1 LEU 3 HB2 -0.03 0.06 0.04 -0.04 1.64 1.67 1x31D1 LEU 3 HB3 -0.08 -0.03 0.08 -0.04 1.64 1.57 1x31D1 LEU 3 HG -0.09 -0.05 -0.18 -0.04 1.64 1.28 1x31D1 LEU 3 HD13 -0.03 0.03 -0.25 -0.04 0.93 0.65 1x31D1 LEU 3 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.76 1x31D1 ILE 4 H -0.26 0.71 0.16 -0.55 8.25 8.32 1x31D1 ILE 4 HA -1.01 0.14 0.85 -0.75 4.18 3.40 1x31D1 ILE 4 HB -1.35 0.04 -0.06 -0.04 1.89 0.48 1x31D1 ILE 4 HG12 -0.90 0.05 -0.24 -0.04 1.49 0.36 1x31D1 ILE 4 HG13 -0.55 -0.04 -0.39 -0.04 1.21 0.19 1x31D1 ILE 4 HG23 -1.26 -0.01 -0.30 -0.04 0.93 -0.68 1x31D1 ILE 4 HD13 -1.63 0.01 -0.13 -0.04 0.88 -0.92 1x31D1 GLU 5 H -0.63 0.17 -0.02 -0.55 8.60 7.58 1x31D1 GLU 5 HA -0.24 0.13 0.31 -0.75 4.29 3.73 1x31D1 GLU 5 HB2 -0.23 0.01 -0.07 -0.04 2.09 1.76 1x31D1 GLU 5 HB3 -0.27 -0.03 0.05 -0.04 1.99 1.70 1x31D1 GLU 5 HG2 -0.18 0.03 -0.38 -0.04 2.34 1.76 1x31D1 GLU 5 HG3 -0.15 -0.02 -0.21 -0.04 2.34 1.92 1x31D1 CYS 6 H -0.20 0.62 0.07 -0.55 8.50 8.45 1x31D1 CYS 6 HA -0.88 0.12 0.41 -0.75 4.58 3.47 1x31D1 CYS 6 HB2 -0.06 0.07 0.04 -0.04 2.97 2.98 1x31D1 CYS 6 HB3 -0.13 0.11 0.14 -0.04 2.97 3.05 1x31D1 PRO 7 HA -0.17 0.12 0.30 -0.51 4.44 4.18 1x31D1 PRO 7 HB2 -0.11 0.00 -0.03 -0.04 2.28 2.11 1x31D1 PRO 7 HB3 -0.09 0.03 0.03 -0.04 2.02 1.96 1x31D1 PRO 7 HG2 -0.23 0.01 -0.06 -0.04 2.03 1.70 1x31D1 PRO 7 HG3 -0.32 0.09 -0.06 -0.04 2.03 1.70 1x31D1 PRO 7 HD2 -0.77 0.04 0.11 -0.04 3.68 3.02 1x31D1 PRO 7 HD3 -1.76 0.22 0.20 -0.04 3.65 2.26 1x31D1 ASN 8 H -0.11 -0.06 -0.40 -0.55 8.53 7.42 1x31D1 ASN 8 HA -0.02 0.26 0.86 -0.75 4.76 5.10 1x31D1 ASN 8 HB2 0.03 -0.11 0.06 -0.04 2.88 2.83 1x31D1 ASN 8 HB3 0.02 0.06 -0.00 -0.04 2.79 2.82 1x31D1 ASN 8 HD21 0.07 0.04 -0.03 -0.04 7.03 7.06 1x31D1 ASN 8 HD22 0.07 -0.07 -0.01 -0.04 7.74 7.69 1x31D1 CYS 9 H -0.01 -0.08 -0.04 -0.55 8.50 7.83 1x31D1 CYS 9 HA 0.01 0.26 0.82 -0.75 4.58 4.90 1x31D1 CYS 9 HB2 0.11 0.04 0.01 -0.04 2.97 3.08 1x31D1 CYS 9 HB3 0.08 0.06 0.09 -0.04 2.97 3.17 1x31D1 GLY 10 H -0.09 0.42 -0.14 -0.55 8.43 8.07 1x31D1 GLY 10 HA2 -0.09 0.03 0.22 -0.51 4.01 3.66 1x31D1 GLY 10 HA3 -0.05 0.18 0.59 -0.51 4.01 4.22 1x31D1 PRO 11 HA -0.13 0.12 0.36 -0.51 4.44 4.28 1x31D1 PRO 11 HB2 -0.05 0.02 0.03 -0.04 2.28 2.24 1x31D1 PRO 11 HB3 -0.09 -0.00 -0.09 -0.04 2.02 1.80 1x31D1 PRO 11 HG2 -0.06 0.05 0.03 -0.04 2.03 2.00 1x31D1 PRO 11 HG3 -0.09 -0.00 -0.03 -0.04 2.03 1.86 1x31D1 PRO 11 HD2 -0.05 0.15 0.18 -0.04 3.68 3.92 1x31D1 PRO 11 HD3 -0.07 0.08 0.17 -0.04 3.65 3.79 1x31D1 ARG 12 H -0.03 0.59 0.33 -0.55 8.46 8.79 1x31D1 ARG 12 HA 0.02 0.13 0.73 -0.75 4.34 4.46 1x31D1 ARG 12 HB2 0.09 -0.02 0.00 -0.04 1.90 1.93 1x31D1 ARG 12 HB3 0.02 -0.02 0.04 -0.04 1.80 1.79 1x31D1 ARG 12 HG2 -0.02 0.13 -0.64 -0.04 1.67 1.10 1x31D1 ARG 12 HG3 -0.01 -0.11 -0.12 -0.04 1.67 1.39 1x31D1 ARG 12 HD2 0.04 -0.06 0.01 -0.04 3.22 3.17 1x31D1 ARG 12 HD3 0.01 0.11 0.10 -0.04 3.22 3.40 1x31D1 ASN 13 H 0.04 0.13 0.12 -0.55 8.53 8.28 1x31D1 ASN 13 HA 0.02 0.23 0.51 -0.75 4.76 4.77 1x31D1 ASN 13 HB2 0.04 -0.02 0.08 -0.04 2.88 2.94 1x31D1 ASN 13 HB3 0.04 -0.06 0.05 -0.04 2.79 2.79 1x31D1 ASN 13 HD21 0.01 0.04 0.01 -0.04 7.03 7.04 1x31D1 ASN 13 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1x31D1 GLU 14 H 0.03 0.52 0.22 -0.55 8.60 8.83 1x31D1 GLU 14 HA 0.05 0.04 0.30 -0.75 4.29 3.93 1x31D1 GLU 14 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 1x31D1 GLU 14 HB3 -0.03 0.05 0.09 -0.04 1.99 2.06 1x31D1 GLU 14 HG2 0.05 0.01 0.12 -0.04 2.34 2.48 1x31D1 GLU 14 HG3 0.08 0.04 -0.10 -0.04 2.34 2.32 1x31D1 ASN 15 H 0.09 0.08 -0.26 -0.55 8.53 7.89 1x31D1 ASN 15 HA 0.13 0.21 0.55 -0.75 4.76 4.89 1x31D1 ASN 15 HB2 0.05 0.04 0.16 -0.04 2.88 3.09 1x31D1 ASN 15 HB3 0.06 -0.00 0.08 -0.04 2.79 2.89 1x31D1 ASN 15 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 1x31D1 ASN 15 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1x31D1 GLU 16 H 0.14 0.46 -0.59 -0.55 8.60 8.06 1x31D1 GLU 16 HA -0.05 0.14 0.67 -0.75 4.29 4.30 1x31D1 GLU 16 HB2 -0.14 0.27 -0.01 -0.04 2.09 2.18 1x31D1 GLU 16 HB3 -0.19 -0.14 0.00 -0.04 1.99 1.63 1x31D1 GLU 16 HG2 -0.04 0.05 0.01 -0.04 2.34 2.32 1x31D1 GLU 16 HG3 -0.00 -0.06 -0.06 -0.04 2.34 2.17 1x31D1 PHE 17 H 0.27 0.49 -0.16 -0.55 8.34 8.38 1x31D1 PHE 17 HA 0.13 0.07 1.11 -0.75 4.62 5.17 1x31D1 PHE 17 HB2 0.15 0.12 -0.00 -0.04 3.15 3.37 1x31D1 PHE 17 HB3 0.31 -0.04 -0.03 -0.04 3.06 3.27 1x31D1 PHE 17 HD2 0.02 0.00 -0.27 -0.04 7.28 6.99 1x31D1 PHE 17 HE2 -0.16 0.01 -0.23 -0.04 7.38 6.97 1x31D1 PHE 17 HZ -0.54 0.06 -0.09 -0.04 7.32 6.71 1x31D1 LYS 18 H 0.17 0.45 0.39 -0.55 8.42 8.87 1x31D1 LYS 18 HA 0.14 0.18 0.89 -0.75 4.32 4.78 1x31D1 LYS 18 HB2 -0.11 -0.05 0.11 -0.04 1.87 1.78 1x31D1 LYS 18 HB3 -0.03 0.09 0.04 -0.04 1.79 1.86 1x31D1 LYS 18 HG2 0.04 0.07 -0.01 -0.04 1.46 1.52 1x31D1 LYS 18 HG3 0.02 -0.07 -0.21 -0.04 1.46 1.15 1x31D1 LYS 18 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1x31D1 LYS 18 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1x31D1 LYS 18 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1x31D1 LYS 18 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1x31D1 TYR 19 H 0.07 0.16 0.16 -0.55 8.29 8.12 1x31D1 TYR 19 HA -0.83 0.14 0.74 -0.75 4.56 3.86 1x31D1 TYR 19 HB2 -0.45 0.02 0.11 -0.04 3.06 2.70 1x31D1 TYR 19 HB3 -0.27 0.02 0.11 -0.04 2.98 2.81 1x31D1 TYR 19 HD2 -1.52 0.05 -0.00 -0.04 7.15 5.63 1x31D1 TYR 19 HE2 -0.38 0.02 -0.02 -0.04 6.85 6.43 1x31D1 GLY 20 H -1.01 0.66 0.28 -0.55 8.43 7.81 1x31D1 GLY 20 HA2 -0.03 0.20 0.83 -0.51 4.01 4.49 1x31D1 GLY 20 HA3 0.10 -0.04 0.19 -0.51 4.01 3.75 1x31D1 GLY 21 H -1.80 -0.01 0.03 -0.55 8.43 6.11 1x31D1 GLY 21 HA2 -0.37 0.00 0.33 -0.51 4.01 3.47 1x31D1 GLY 21 HA3 -0.20 0.14 0.43 -0.51 4.01 3.87 1x31D1 GLU 22 H 0.02 0.12 0.19 -0.55 8.60 8.38 1x31D1 GLU 22 HA -0.45 0.11 0.56 -0.75 4.29 3.76 1x31D1 GLU 22 HB2 0.28 0.01 0.21 -0.04 2.09 2.55 1x31D1 GLU 22 HB3 0.02 0.01 0.19 -0.04 1.99 2.17 1x31D1 GLU 22 HG2 -0.07 0.25 -0.25 -0.04 2.34 2.22 1x31D1 GLU 22 HG3 -0.20 0.00 0.17 -0.04 2.34 2.27 1x31D1 ALA 23 H -0.39 0.54 0.24 -0.55 8.40 8.24 1x31D1 ALA 23 HA -0.27 0.14 0.57 -0.75 4.34 4.02 1x31D1 ALA 23 HB3 -0.51 -0.02 -0.17 -0.04 1.41 0.68 1x31D1 HIS 24 H -0.31 0.11 0.07 -0.55 8.41 7.73 1x31D1 HIS 24 HA 0.01 -0.01 0.27 -0.75 4.63 4.15 1x31D1 HIS 24 HB2 0.01 0.19 0.04 -0.04 3.26 3.47 1x31D1 HIS 24 HB3 0.03 -0.02 0.17 -0.04 3.20 3.33 1x31D1 HIS 24 HD2 0.05 0.04 -0.14 -0.04 6.97 6.87 1x31D1 HIS 24 HE1 0.31 0.25 -0.05 -0.04 7.75 8.21 1x31D1 VAL 25 H -0.01 0.16 -0.24 -0.55 8.24 7.60 1x31D1 VAL 25 HA 0.08 0.15 0.88 -0.75 4.13 4.49 1x31D1 VAL 25 HB -0.01 0.03 0.12 -0.04 2.12 2.21 1x31D1 VAL 25 HG13 0.09 0.03 -0.03 -0.04 0.97 1.01 1x31D1 VAL 25 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 1x31D1 ALA 26 H 0.08 0.15 -0.09 -0.55 8.40 7.99 1x31D1 ALA 26 HA 0.09 0.07 0.53 -0.75 4.34 4.27 1x31D1 ALA 26 HB3 0.05 -0.00 0.01 -0.04 1.41 1.43 1x31D1 TYR 27 H 0.15 0.05 0.12 -0.55 8.29 8.07 1x31D1 TYR 27 HA -0.56 0.13 0.43 -0.75 4.56 3.80 1x31D1 TYR 27 HB2 -0.02 -0.01 0.12 -0.04 3.06 3.11 1x31D1 TYR 27 HB3 -0.06 -0.04 0.04 -0.04 2.98 2.87 1x31D1 TYR 27 HD2 -0.08 0.01 -0.05 -0.04 7.15 6.99 1x31D1 TYR 27 HE2 0.17 -0.02 -0.01 -0.04 6.85 6.95 1x31D1 PRO 28 HA -0.19 0.02 0.40 -0.51 4.44 4.16 1x31D1 PRO 28 HB2 -0.36 -0.05 -0.03 -0.04 2.28 1.80 1x31D1 PRO 28 HB3 -0.16 -0.00 -0.07 -0.04 2.02 1.75 1x31D1 PRO 28 HG2 -0.08 0.02 0.06 -0.04 2.03 2.00 1x31D1 PRO 28 HG3 -0.28 0.10 0.05 -0.04 2.03 1.86 1x31D1 PRO 28 HD2 -1.38 0.06 0.18 -0.04 3.68 2.49 1x31D1 PRO 28 HD3 -1.70 0.22 0.22 -0.04 3.65 2.35 1x31D1 GLU 29 H -0.09 0.13 0.13 -0.55 8.60 8.22 1x31D1 GLU 29 HA -0.02 0.09 0.34 -0.75 4.29 3.94 1x31D1 GLU 29 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 1x31D1 GLU 29 HB3 -0.05 -0.04 0.04 -0.04 1.99 1.90 1x31D1 GLU 29 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 1x31D1 GLU 29 HG3 -0.02 -0.00 -0.07 -0.04 2.34 2.20 1x31D1 ASP 30 H -0.12 0.02 -0.50 -0.55 8.40 7.26 1x31D1 ASP 30 HA -0.10 0.22 0.59 -0.75 4.63 4.59 1x31D1 ASP 30 HB2 -0.06 0.15 -0.10 -0.04 2.71 2.67 1x31D1 ASP 30 HB3 -0.07 -0.03 0.04 -0.04 2.70 2.60 1x31D1 PRO 31 HA -0.25 0.04 0.39 -0.51 4.44 4.12 1x31D1 PRO 31 HB2 -0.98 0.05 -0.01 -0.04 2.28 1.29 1x31D1 PRO 31 HB3 -0.59 0.07 0.10 -0.04 2.02 1.57 1x31D1 PRO 31 HG2 -0.27 -0.03 0.05 -0.04 2.03 1.73 1x31D1 PRO 31 HG3 -0.21 0.10 0.04 -0.04 2.03 1.92 1x31D1 PRO 31 HD2 -0.14 0.13 0.10 -0.04 3.68 3.74 1x31D1 PRO 31 HD3 -0.35 0.42 -0.00 -0.04 3.65 3.67 1x31D1 ASN 32 H -0.20 0.11 -0.32 -0.55 8.53 7.57 1x31D1 ASN 32 HA -0.23 0.12 0.44 -0.75 4.76 4.34 1x31D1 ASN 32 HB2 -0.11 -0.01 -0.01 -0.04 2.88 2.71 1x31D1 ASN 32 HB3 -0.11 0.03 0.03 -0.04 2.79 2.70 1x31D1 ASN 32 HD21 -0.09 0.02 0.00 -0.04 7.03 6.92 1x31D1 ASN 32 HD22 -0.09 0.01 -0.00 -0.04 7.74 7.62 1x31D1 ALA 33 H -0.12 0.37 -0.32 -0.55 8.40 7.79 1x31D1 ALA 33 HA -0.06 0.07 0.46 -0.75 4.34 4.06 1x31D1 ALA 33 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 1x31D1 LEU 34 H -0.11 0.36 -0.57 -0.55 8.37 7.50 1x31D1 LEU 34 HA -0.01 0.07 0.80 -0.75 4.35 4.45 1x31D1 LEU 34 HB2 -0.02 0.24 0.11 -0.04 1.64 1.92 1x31D1 LEU 34 HB3 0.10 -0.07 -0.03 -0.04 1.64 1.60 1x31D1 LEU 34 HG -0.03 -0.01 -0.12 -0.04 1.64 1.43 1x31D1 LEU 34 HD13 0.16 -0.00 -0.12 -0.04 0.93 0.92 1x31D1 LEU 34 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1x31D1 SER 35 H 0.02 0.05 0.19 -0.55 8.46 8.17 1x31D1 SER 35 HA 0.01 0.21 0.53 -0.75 4.49 4.48 1x31D1 SER 35 HB2 0.02 0.00 0.19 -0.04 3.95 4.12 1x31D1 SER 35 HB3 0.01 0.14 0.16 -0.04 3.93 4.20 1x31D1 ASP 36 H 0.05 0.20 0.18 -0.55 8.40 8.28 1x31D1 ASP 36 HA 0.18 0.16 0.41 -0.75 4.63 4.63 1x31D1 ASP 36 HB2 0.07 -0.02 0.12 -0.04 2.71 2.84 1x31D1 ASP 36 HB3 0.13 0.05 0.06 -0.04 2.70 2.89 1x31D1 LYS 37 H 0.06 0.04 -0.23 -0.55 8.42 7.74 1x31D1 LYS 37 HA 0.06 0.15 0.45 -0.75 4.32 4.23 1x31D1 LYS 37 HB2 0.03 0.03 0.08 -0.04 1.87 1.96 1x31D1 LYS 37 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1x31D1 LYS 37 HG2 -0.04 0.02 -0.21 -0.04 1.46 1.18 1x31D1 LYS 37 HG3 -0.02 0.03 0.01 -0.04 1.46 1.45 1x31D1 LYS 37 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1x31D1 LYS 37 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 1x31D1 LYS 37 HE2 -0.07 0.01 -0.06 -0.04 2.99 2.83 1x31D1 LYS 37 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 1x31D1 GLU 38 H 0.07 0.04 -0.15 -0.55 8.60 8.00 1x31D1 GLU 38 HA 0.02 0.10 0.42 -0.75 4.29 4.08 1x31D1 GLU 38 HB2 0.08 0.03 0.12 -0.04 2.09 2.28 1x31D1 GLU 38 HB3 0.06 0.06 0.05 -0.04 1.99 2.12 1x31D1 GLU 38 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1x31D1 GLU 38 HG3 0.02 -0.11 0.09 -0.04 2.34 2.30 1x31D1 TRP 39 H 0.28 0.44 -0.32 -0.55 7.97 7.82 1x31D1 TRP 39 HA 0.01 0.06 0.46 -0.75 4.62 4.40 1x31D1 TRP 39 HB2 -0.01 0.09 0.01 -0.04 3.23 3.28 1x31D1 TRP 39 HB3 0.02 0.05 0.07 -0.04 3.23 3.33 1x31D1 TRP 39 HD1 0.05 -0.00 -0.08 -0.04 7.22 7.14 1x31D1 TRP 39 HE1 0.04 0.00 -0.04 -0.04 10.20 10.16 1x31D1 TRP 39 HE3 -0.11 -0.02 0.06 -0.04 7.59 7.48 1x31D1 TRP 39 HZ2 0.09 0.01 -0.01 -0.04 7.44 7.49 1x31D1 TRP 39 HZ3 -0.56 0.00 0.05 -0.04 7.13 6.59 1x31D1 TRP 39 HH2 0.13 0.02 0.01 -0.04 7.19 7.30 1x31D1 SER 40 H 0.16 0.40 -0.25 -0.55 8.46 8.22 1x31D1 SER 40 HA -0.03 0.04 0.44 -0.75 4.49 4.18 1x31D1 SER 40 HB2 0.32 -0.04 0.07 -0.04 3.95 4.25 1x31D1 SER 40 HB3 0.19 0.07 0.16 -0.04 3.93 4.31 1x31D1 ARG 41 H -0.00 0.28 -0.41 -0.55 8.46 7.77 1x31D1 ARG 41 HA 0.06 0.01 0.46 -0.75 4.34 4.13 1x31D1 ARG 41 HB2 -0.05 0.09 0.18 -0.04 1.90 2.09 1x31D1 ARG 41 HB3 -0.03 0.04 -0.05 -0.04 1.80 1.72 1x31D1 ARG 41 HG2 -0.19 -0.05 -0.00 -0.04 1.67 1.39 1x31D1 ARG 41 HG3 -0.35 -0.01 0.01 -0.04 1.67 1.27 1x31D1 ARG 41 HD2 -0.93 -0.02 -0.12 -0.04 3.22 2.10 1x31D1 ARG 41 HD3 -0.25 0.24 0.01 -0.04 3.22 3.18 1x31D1 TYR 42 H -0.01 0.29 -0.13 -0.55 8.29 7.88 1x31D1 TYR 42 HA -0.13 0.09 0.43 -0.75 4.56 4.19 1x31D1 TYR 42 HB2 -0.13 -0.04 0.13 -0.04 3.06 2.97 1x31D1 TYR 42 HB3 -0.53 0.07 0.17 -0.04 2.98 2.65 1x31D1 TYR 42 HD2 -0.61 0.00 -0.06 -0.04 7.15 6.44 1x31D1 TYR 42 HE2 0.02 0.03 -0.19 -0.04 6.85 6.66 1x31D1 LEU 43 H -0.54 0.30 -0.28 -0.55 8.37 7.30 1x31D1 LEU 43 HA -0.84 0.08 0.50 -0.75 4.35 3.33 1x31D1 LEU 43 HB2 -1.09 0.01 0.14 -0.04 1.64 0.67 1x31D1 LEU 43 HB3 -1.70 -0.05 -0.01 -0.04 1.64 -0.16 1x31D1 LEU 43 HG -1.65 0.17 0.05 -0.04 1.64 0.17 1x31D1 LEU 43 HD13 -0.40 -0.04 -0.05 -0.04 0.93 0.40 1x31D1 LEU 43 HD23 -0.57 -0.01 -0.01 -0.04 0.89 0.25 1x31D1 PHE 44 H -0.14 0.50 -0.01 -0.55 8.34 8.13 1x31D1 PHE 44 HA -0.14 0.23 1.00 -0.75 4.62 4.95 1x31D1 PHE 44 HB2 -0.09 0.01 0.02 -0.04 3.15 3.05 1x31D1 PHE 44 HB3 -0.18 -0.06 0.14 -0.04 3.06 2.93 1x31D1 PHE 44 HD2 -0.04 0.05 0.00 -0.04 7.28 7.25 1x31D1 PHE 44 HE2 -0.03 -0.03 -0.03 -0.04 7.38 7.25 1x31D1 PHE 44 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 1x31D1 TYR 45 H 0.13 0.52 0.05 -0.55 8.29 8.44 1x31D1 TYR 45 HA 0.01 0.14 1.09 -0.75 4.56 5.05 1x31D1 TYR 45 HB2 -0.01 0.09 0.26 -0.04 3.06 3.36 1x31D1 TYR 45 HB3 0.01 -0.06 -0.02 -0.04 2.98 2.86 1x31D1 TYR 45 HD2 0.04 0.06 -0.07 -0.04 7.15 7.15 1x31D1 TYR 45 HE2 0.05 -0.03 -0.08 -0.04 6.85 6.75 1x31D1 ARG 46 H 0.04 0.27 0.19 -0.55 8.46 8.41 1x31D1 ARG 46 HA 0.07 0.13 0.71 -0.75 4.34 4.50 1x31D1 ARG 46 HB2 0.02 -0.01 -0.03 -0.04 1.90 1.84 1x31D1 ARG 46 HB3 0.07 -0.06 0.11 -0.04 1.80 1.88 1x31D1 ARG 46 HG2 -0.05 0.07 -0.65 -0.04 1.67 1.00 1x31D1 ARG 46 HG3 -0.05 -0.04 -0.10 -0.04 1.67 1.45 1x31D1 ARG 46 HD2 -0.02 -0.11 0.08 -0.04 3.22 3.13 1x31D1 ARG 46 HD3 -0.01 0.07 0.18 -0.04 3.22 3.42 1x31D1 GLY 47 H 0.15 0.13 0.16 -0.55 8.43 8.32 1x31D1 GLY 47 HA2 0.11 0.05 0.47 -0.51 4.01 4.13 1x31D1 GLY 47 HA3 0.25 0.00 0.37 -0.51 4.01 4.12 1x31D1 ASN 48 H -0.01 0.10 0.10 -0.55 8.53 8.17 1x31D1 ASN 48 HA -0.35 0.18 0.72 -0.75 4.76 4.56 1x31D1 ASN 48 HB2 -0.07 0.12 -0.12 -0.04 2.88 2.77 1x31D1 ASN 48 HB3 -0.06 -0.04 0.11 -0.04 2.79 2.75 1x31D1 ASN 48 HD21 -0.07 -0.01 0.03 -0.04 7.03 6.94 1x31D1 ASN 48 HD22 -0.06 -0.01 0.04 -0.04 7.74 7.67 1x31D1 LYS 49 H -0.29 0.07 -0.07 -0.55 8.42 7.57 1x31D1 LYS 49 HA -0.06 0.03 0.33 -0.75 4.32 3.87 1x31D1 LYS 49 HB2 0.12 -0.01 0.04 -0.04 1.87 1.98 1x31D1 LYS 49 HB3 0.10 -0.01 -0.06 -0.04 1.79 1.78 1x31D1 LYS 49 HG2 0.05 -0.10 -0.78 -0.04 1.46 0.59 1x31D1 LYS 49 HG3 0.04 -0.00 -0.16 -0.04 1.46 1.30 1x31D1 LYS 49 HD2 0.12 -0.03 -0.05 -0.04 1.69 1.69 1x31D1 LYS 49 HD3 0.21 0.18 -0.16 -0.04 1.68 1.86 1x31D1 LYS 49 HE2 0.09 0.03 -0.01 -0.04 2.99 3.06 1x31D1 LYS 49 HE3 0.09 -0.24 -0.19 -0.04 2.99 2.60 1x31D1 LYS 50 H -0.03 0.17 0.09 -0.55 8.42 8.10 1x31D1 LYS 50 HA -0.05 0.14 0.72 -0.75 4.32 4.38 1x31D1 LYS 50 HB2 -0.04 0.09 0.09 -0.04 1.87 1.97 1x31D1 LYS 50 HB3 -0.02 -0.03 0.23 -0.04 1.79 1.94 1x31D1 LYS 50 HG2 -0.01 -0.06 -0.11 -0.04 1.46 1.24 1x31D1 LYS 50 HG3 -0.02 0.04 -0.02 -0.04 1.46 1.43 1x31D1 LYS 50 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 1x31D1 LYS 50 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1x31D1 LYS 50 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1x31D1 LYS 50 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1x31D1 GLY 51 H 0.01 0.29 0.07 -0.55 8.43 8.25 1x31D1 GLY 51 HA2 0.03 -0.03 0.28 -0.51 4.01 3.78 1x31D1 GLY 51 HA3 0.04 0.21 0.70 -0.51 4.01 4.44 1x31D1 ILE 52 H 0.07 0.18 0.09 -0.55 8.25 8.04 1x31D1 ILE 52 HA 0.11 0.08 0.31 -0.75 4.18 3.93 1x31D1 ILE 52 HB 0.08 0.02 0.13 -0.04 1.89 2.08 1x31D1 ILE 52 HG12 0.06 0.00 -0.09 -0.04 1.49 1.43 1x31D1 ILE 52 HG13 0.06 -0.10 0.05 -0.04 1.21 1.18 1x31D1 ILE 52 HG23 0.09 0.00 -0.22 -0.04 0.93 0.77 1x31D1 ILE 52 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 1x31D1 PHE 53 H 0.23 0.69 0.40 -0.55 8.34 9.11 1x31D1 PHE 53 HA 0.06 0.09 0.82 -0.75 4.62 4.83 1x31D1 PHE 53 HB2 0.04 0.03 -0.10 -0.04 3.15 3.08 1x31D1 PHE 53 HB3 0.05 0.05 0.14 -0.04 3.06 3.26 1x31D1 PHE 53 HD2 0.06 -0.03 -0.07 -0.04 7.28 7.19 1x31D1 PHE 53 HE2 0.04 -0.09 -0.12 -0.04 7.38 7.18 1x31D1 PHE 53 HZ -0.00 0.07 0.02 -0.04 7.32 7.36 1x31D1 ALA 54 H -0.28 0.16 0.18 -0.55 8.40 7.90 1x31D1 ALA 54 HA 0.00 0.25 0.87 -0.75 4.34 4.71 1x31D1 ALA 54 HB3 0.02 0.00 0.12 -0.04 1.41 1.52 1x31D1 GLU 55 H -0.08 0.79 0.45 -0.55 8.60 9.22 1x31D1 GLU 55 HA -0.44 0.18 1.01 -0.75 4.29 4.28 1x31D1 GLU 55 HB2 -0.35 0.01 0.04 -0.04 2.09 1.75 1x31D1 GLU 55 HB3 -0.06 -0.04 -0.23 -0.04 1.99 1.62 1x31D1 GLU 55 HG2 0.13 0.14 -0.02 -0.04 2.34 2.54 1x31D1 GLU 55 HG3 0.27 -0.05 -0.19 -0.04 2.34 2.33 1x31D1 ARG 56 H -0.55 0.57 0.19 -0.55 8.46 8.12 1x31D1 ARG 56 HA -0.19 0.28 1.19 -0.75 4.34 4.87 1x31D1 ARG 56 HB2 -0.12 -0.01 -0.10 -0.04 1.90 1.63 1x31D1 ARG 56 HB3 0.19 -0.00 0.04 -0.04 1.80 1.98 1x31D1 ARG 56 HG2 -0.16 -0.07 -0.17 -0.04 1.67 1.23 1x31D1 ARG 56 HG3 -0.23 0.08 -0.47 -0.04 1.67 1.00 1x31D1 ARG 56 HD2 -0.03 -0.07 -0.05 -0.04 3.22 3.02 1x31D1 ARG 56 HD3 -0.15 -0.14 -0.02 -0.04 3.22 2.87 1x31D1 TRP 57 H -0.36 0.66 0.40 -0.55 7.97 8.12 1x31D1 TRP 57 HA -0.39 0.23 0.89 -0.75 4.62 4.60 1x31D1 TRP 57 HB2 -1.43 -0.02 -0.10 -0.04 3.23 1.64 1x31D1 TRP 57 HB3 -0.44 -0.01 -0.06 -0.04 3.23 2.68 1x31D1 TRP 57 HD1 -0.13 0.01 -0.42 -0.04 7.22 6.63 1x31D1 TRP 57 HE1 0.23 -0.02 -0.22 -0.04 10.20 10.15 1x31D1 TRP 57 HE3 0.05 0.03 -0.27 -0.04 7.59 7.36 1x31D1 TRP 57 HZ2 0.05 0.00 -0.11 -0.04 7.44 7.33 1x31D1 TRP 57 HZ3 0.09 0.08 -0.19 -0.04 7.13 7.06 1x31D1 TRP 57 HH2 -0.06 0.01 -0.08 -0.04 7.19 7.02 1x31D1 VAL 58 H -0.15 0.52 0.28 -0.55 8.24 8.33 1x31D1 VAL 58 HA -0.40 0.32 0.81 -0.75 4.13 4.11 1x31D1 VAL 58 HB -2.69 0.03 -0.16 -0.04 2.12 -0.73 1x31D1 VAL 58 HG13 -0.59 0.01 0.00 -0.04 0.97 0.35 1x31D1 VAL 58 HG23 -0.49 -0.02 -0.45 -0.04 0.95 -0.05 1x31D1 HIS 59 H 0.23 0.49 0.07 -0.55 8.41 8.66 1x31D1 HIS 59 HA -0.33 0.23 0.63 -0.75 4.63 4.41 1x31D1 HIS 59 HB2 0.28 0.08 0.12 -0.04 3.26 3.71 1x31D1 HIS 59 HB3 -0.01 -0.24 0.29 -0.04 3.20 3.20 1x31D1 HIS 59 HD2 -1.01 0.43 -0.08 -0.04 6.97 6.27 1x31D1 HIS 59 HE1 -0.12 0.12 -0.02 -0.04 7.75 7.68 1x31D1 SER 60 H -0.05 0.50 0.09 -0.55 8.46 8.45 1x31D1 SER 60 HA -0.09 0.04 0.29 -0.75 4.49 3.97 1x31D1 SER 60 HB2 -0.05 0.03 -0.02 -0.04 3.95 3.87 1x31D1 SER 60 HB3 -0.07 -0.02 0.01 -0.04 3.93 3.81 1x31D1 GLY 61 H -0.19 0.52 -0.17 -0.55 8.43 8.04 1x31D1 GLY 61 HA2 -0.14 0.16 0.70 -0.51 4.01 4.22 1x31D1 GLY 61 HA3 -0.16 -0.02 0.35 -0.51 4.01 3.68 1x31D1 GLY 62 H -0.61 0.35 -0.43 -0.55 8.43 7.19 1x31D1 GLY 62 HA2 -0.40 0.24 0.86 -0.51 4.01 4.20 1x31D1 GLY 62 HA3 -1.36 -0.12 0.36 -0.51 4.01 2.38 1x31D1 CYS 63 H -0.28 0.04 0.18 -0.55 8.50 7.90 1x31D1 CYS 63 HA -0.06 0.17 0.47 -0.75 4.58 4.41 1x31D1 CYS 63 HB2 0.03 0.06 0.10 -0.04 2.97 3.11 1x31D1 CYS 63 HB3 0.02 0.03 0.10 -0.04 2.97 3.08 1x31D1 ARG 64 H -0.14 0.44 -0.16 -0.55 8.46 8.04 1x31D1 ARG 64 HA -0.05 -0.05 -0.21 -0.75 4.34 3.27 1x31D1 ARG 64 HB2 -0.00 0.22 -0.11 -0.04 1.90 1.97 1x31D1 ARG 64 HB3 0.02 -0.07 0.14 -0.04 1.80 1.84 1x31D1 ARG 64 HG2 -0.07 -0.03 -0.00 -0.04 1.67 1.53 1x31D1 ARG 64 HG3 -0.09 0.15 -0.29 -0.04 1.67 1.40 1x31D1 ARG 64 HD2 -0.00 -0.08 -0.01 -0.04 3.22 3.09 1x31D1 ARG 64 HD3 -0.04 0.04 -0.02 -0.04 3.22 3.17 1x31D1 LYS 65 H 0.11 -0.05 -0.25 -0.55 8.42 7.68 1x31D1 LYS 65 HA 0.20 0.23 0.84 -0.75 4.32 4.84 1x31D1 LYS 65 HB2 0.18 -0.14 0.01 -0.04 1.87 1.88 1x31D1 LYS 65 HB3 0.19 0.09 0.03 -0.04 1.79 2.07 1x31D1 LYS 65 HG2 0.08 0.11 -0.21 -0.04 1.46 1.40 1x31D1 LYS 65 HG3 0.09 -0.03 -0.03 -0.04 1.46 1.46 1x31D1 LYS 65 HD2 0.13 -0.03 0.03 -0.04 1.69 1.78 1x31D1 LYS 65 HD3 0.13 0.10 -0.08 -0.04 1.68 1.78 1x31D1 LYS 65 HE2 0.06 0.11 -0.02 -0.04 2.99 3.09 1x31D1 LYS 65 HE3 0.06 -0.05 -0.00 -0.04 2.99 2.96 1x31D1 TRP 66 H 0.47 0.16 0.20 -0.55 7.97 8.25 1x31D1 TRP 66 HA 0.06 0.24 0.88 -0.75 4.62 5.05 1x31D1 TRP 66 HB2 0.03 -0.04 0.16 -0.04 3.23 3.34 1x31D1 TRP 66 HB3 -0.03 0.04 0.05 -0.04 3.23 3.24 1x31D1 TRP 66 HD1 0.03 0.01 0.04 -0.04 7.22 7.26 1x31D1 TRP 66 HE1 0.00 0.03 -0.05 -0.04 10.20 10.15 1x31D1 TRP 66 HE3 -0.14 0.01 -0.06 -0.04 7.59 7.36 1x31D1 TRP 66 HZ2 -0.03 0.01 -0.07 -0.04 7.44 7.31 1x31D1 TRP 66 HZ3 -0.21 0.01 -0.09 -0.04 7.13 6.80 1x31D1 TRP 66 HH2 -0.11 0.06 -0.07 -0.04 7.19 7.02 1x31D1 PHE 67 H -0.10 0.67 0.48 -0.55 8.34 8.84 1x31D1 PHE 67 HA 0.06 -0.01 0.64 -0.75 4.62 4.56 1x31D1 PHE 67 HB2 0.00 0.11 0.14 -0.04 3.15 3.35 1x31D1 PHE 67 HB3 0.07 -0.00 -0.11 -0.04 3.06 2.98 1x31D1 PHE 67 HD2 0.04 0.18 -0.19 -0.04 7.28 7.27 1x31D1 PHE 67 HE2 0.02 -0.05 -0.20 -0.04 7.38 7.12 1x31D1 PHE 67 HZ -0.65 -0.02 -0.29 -0.04 7.32 6.32 1x31D1 ASN 68 H -0.00 0.76 0.36 -0.55 8.53 9.11 1x31D1 ASN 68 HA -0.18 0.32 1.18 -0.75 4.76 5.32 1x31D1 ASN 68 HB2 -1.74 0.03 -0.01 -0.04 2.88 1.11 1x31D1 ASN 68 HB3 -0.71 -0.02 0.09 -0.04 2.79 2.11 1x31D1 ASN 68 HD21 -0.00 -0.18 -0.05 -0.04 7.03 6.75 1x31D1 ASN 68 HD22 -0.21 0.21 -0.21 -0.04 7.74 7.49 1x31D1 ALA 69 H -0.03 0.58 0.41 -0.55 8.40 8.80 1x31D1 ALA 69 HA 0.29 0.13 0.75 -0.75 4.34 4.76 1x31D1 ALA 69 HB3 0.52 0.01 -0.07 -0.04 1.41 1.83 1x31D1 LEU 70 H 0.32 0.63 0.34 -0.55 8.37 9.11 1x31D1 LEU 70 HA 0.17 0.38 0.96 -0.75 4.35 5.09 1x31D1 LEU 70 HB2 0.18 -0.12 0.15 -0.04 1.64 1.80 1x31D1 LEU 70 HB3 0.13 -0.01 -0.06 -0.04 1.64 1.66 1x31D1 LEU 70 HG 0.31 -0.03 -0.18 -0.04 1.64 1.70 1x31D1 LEU 70 HD13 0.06 0.04 -0.12 -0.04 0.93 0.87 1x31D1 LEU 70 HD23 0.17 0.03 -0.15 -0.04 0.89 0.90 1x31D1 ARG 71 H 0.13 0.64 0.30 -0.55 8.46 8.98 1x31D1 ARG 71 HA -0.06 0.22 0.93 -0.75 4.34 4.68 1x31D1 ARG 71 HB2 -0.47 -0.01 -0.26 -0.04 1.90 1.11 1x31D1 ARG 71 HB3 0.00 0.01 -0.10 -0.04 1.80 1.67 1x31D1 ARG 71 HG2 -0.11 0.01 -0.57 -0.04 1.67 0.96 1x31D1 ARG 71 HG3 -0.49 0.05 -0.65 -0.04 1.67 0.53 1x31D1 ARG 71 HD2 -0.31 0.08 -0.15 -0.04 3.22 2.81 1x31D1 ARG 71 HD3 -1.23 -0.03 -0.18 -0.04 3.22 1.75 1x31D1 ASP 72 H 0.00 0.67 0.12 -0.55 8.40 8.64 1x31D1 ASP 72 HA 0.07 0.13 0.23 -0.75 4.63 4.30 1x31D1 ASP 72 HB2 0.04 0.13 0.07 -0.04 2.71 2.91 1x31D1 ASP 72 HB3 0.04 -0.13 0.22 -0.04 2.70 2.79 1x31D1 THR 73 H 0.07 0.74 0.33 -0.55 8.28 8.87 1x31D1 THR 73 HA 0.11 0.11 0.34 -0.75 4.39 4.20 1x31D1 THR 73 HB -0.02 0.03 0.18 -0.04 4.32 4.47 1x31D1 THR 73 HG23 -0.01 0.05 0.05 -0.04 1.22 1.27 1x31D1 VAL 74 H 0.05 -0.11 -0.51 -0.55 8.24 7.12 1x31D1 VAL 74 HA 0.01 0.27 0.82 -0.75 4.13 4.48 1x31D1 VAL 74 HB -0.01 -0.10 0.04 -0.04 2.12 2.01 1x31D1 VAL 74 HG13 -0.05 0.03 -0.11 -0.04 0.97 0.80 1x31D1 VAL 74 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.79 1x31D1 SER 75 H -0.00 -0.05 0.03 -0.55 8.46 7.89 1x31D1 SER 75 HA -0.20 0.24 0.68 -0.75 4.49 4.45 1x31D1 SER 75 HB2 -0.04 0.07 0.11 -0.04 3.95 4.05 1x31D1 SER 75 HB3 -0.04 0.00 0.06 -0.04 3.93 3.92 1x31D1 TYR 76 H 0.18 0.36 -0.07 -0.55 8.29 8.20 1x31D1 TYR 76 HA -0.08 0.07 0.19 -0.75 4.56 3.99 1x31D1 TYR 76 HB2 -0.01 0.27 0.17 -0.04 3.06 3.45 1x31D1 TYR 76 HB3 -0.02 -0.08 0.13 -0.04 2.98 2.97 1x31D1 TYR 76 HD2 -0.01 -0.04 -0.21 -0.04 7.15 6.85 1x31D1 TYR 76 HE2 -0.02 0.09 -0.05 -0.04 6.85 6.83 1x31D1 GLU 77 H 0.05 -0.07 -0.32 -0.55 8.60 7.71 1x31D1 GLU 77 HA 0.09 0.13 0.54 -0.75 4.29 4.30 1x31D1 GLU 77 HB2 0.04 0.06 -0.01 -0.04 2.09 2.14 1x31D1 GLU 77 HB3 0.04 -0.14 0.07 -0.04 1.99 1.92 1x31D1 GLU 77 HG2 0.07 0.16 -0.27 -0.04 2.34 2.26 1x31D1 GLU 77 HG3 0.07 0.02 0.02 -0.04 2.34 2.42 1x31D1 PHE 78 H 0.28 0.17 0.22 -0.55 8.34 8.46 1x31D1 PHE 78 HA 0.08 0.09 0.72 -0.75 4.62 4.75 1x31D1 PHE 78 HB2 -0.01 0.01 0.16 -0.04 3.15 3.26 1x31D1 PHE 78 HB3 0.02 -0.02 -0.02 -0.04 3.06 2.99 1x31D1 PHE 78 HD2 -0.00 0.03 0.03 -0.04 7.28 7.30 1x31D1 PHE 78 HE2 -0.15 -0.02 -0.13 -0.04 7.38 7.04 1x31D1 PHE 78 HZ -0.76 -0.02 -0.14 -0.04 7.32 6.36 1x31D1 LYS 79 H 0.18 0.79 0.47 -0.55 8.42 9.31 1x31D1 LYS 79 HA 0.10 0.17 0.87 -0.75 4.32 4.71 1x31D1 LYS 79 HB2 0.11 -0.01 0.02 -0.04 1.87 1.95 1x31D1 LYS 79 HB3 0.08 -0.03 0.04 -0.04 1.79 1.84 1x31D1 LYS 79 HG2 0.07 0.03 -0.15 -0.04 1.46 1.37 1x31D1 LYS 79 HG3 0.07 -0.07 -0.10 -0.04 1.46 1.32 1x31D1 LYS 79 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.66 1x31D1 LYS 79 HD3 0.07 0.15 -0.28 -0.04 1.68 1.58 1x31D1 LYS 79 HE2 0.05 -0.00 -0.10 -0.04 2.99 2.89 1x31D1 LYS 79 HE3 0.04 -0.05 -0.06 -0.04 2.99 2.88 1x31D1 ALA 80 H 0.24 0.26 0.32 -0.55 8.40 8.67 1x31D1 ALA 80 HA 0.12 0.11 0.41 -0.75 4.34 4.22 1x31D1 ALA 80 HB3 0.13 0.06 -0.05 -0.04 1.41 1.50 1x31D1 VAL 81 H 0.14 0.32 0.21 -0.55 8.24 8.36 1x31D1 VAL 81 HA 0.26 0.22 1.05 -0.75 4.13 4.90 1x31D1 VAL 81 HB -0.03 -0.04 0.09 -0.04 2.12 2.09 1x31D1 VAL 81 HG13 -0.10 0.09 -0.03 -0.04 0.97 0.89 1x31D1 VAL 81 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 1x31D1 TYR 82 H 0.06 0.74 0.26 -0.55 8.29 8.80 1x31D1 TYR 82 HA 0.06 0.10 0.69 -0.75 4.56 4.66 1x31D1 TYR 82 HB2 0.09 0.02 0.02 -0.04 3.06 3.15 1x31D1 TYR 82 HB3 0.08 0.06 -0.13 -0.04 2.98 2.95 1x31D1 TYR 82 HD2 0.13 -0.00 -0.42 -0.04 7.15 6.82 1x31D1 TYR 82 HE2 0.24 0.01 -0.30 -0.04 6.85 6.75 1x31D1 ARG 83 H 0.18 0.13 0.15 -0.55 8.46 8.37 1x31D1 ARG 83 HA 0.14 0.04 0.55 -0.75 4.34 4.32 1x31D1 ARG 83 HB2 0.12 -0.01 0.10 -0.04 1.90 2.07 1x31D1 ARG 83 HB3 0.10 0.11 0.13 -0.04 1.80 2.10 1x31D1 ARG 83 HG2 0.06 -0.00 0.06 -0.04 1.67 1.74 1x31D1 ARG 83 HG3 0.07 -0.04 0.09 -0.04 1.67 1.74 1x31D1 ARG 83 HD2 0.06 -0.00 0.04 -0.04 3.22 3.27 1x31D1 ARG 83 HD3 0.06 0.03 0.03 -0.04 3.22 3.30 1x31D1 ALA 84 H 0.15 0.20 0.27 -0.55 8.40 8.48 1x31D1 ALA 84 HA 0.08 0.04 0.46 -0.75 4.34 4.17 1x31D1 ALA 84 HB3 0.12 0.03 0.06 -0.04 1.41 1.59 1x31D1 GLY 85 H 0.12 0.14 0.11 -0.55 8.43 8.26 1x31D1 GLY 85 HA2 0.09 -0.02 0.34 -0.51 4.01 3.91 1x31D1 GLY 85 HA3 0.08 0.16 0.68 -0.51 4.01 4.42 1x31D1 GLU 86 H 0.18 0.36 -0.56 -0.55 8.60 8.03 1x31D1 GLU 86 HA 0.11 0.04 0.52 -0.75 4.29 4.20 1x31D1 GLU 86 HB2 0.33 0.08 -0.03 -0.04 2.09 2.43 1x31D1 GLU 86 HB3 0.14 0.01 0.03 -0.04 1.99 2.12 1x31D1 GLU 86 HG2 0.10 0.00 -0.06 -0.04 2.34 2.34 1x31D1 GLU 86 HG3 0.14 0.05 -0.15 -0.04 2.34 2.34 1x31D1 ALA 87 H 0.05 0.07 0.11 -0.55 8.40 8.08 1x31D1 ALA 87 HA -0.02 0.06 0.45 -0.75 4.34 4.08 1x31D1 ALA 87 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 1x31D1 ARG 88 H -0.23 0.07 0.09 -0.55 8.46 7.84 1x31D1 ARG 88 HA -0.49 0.07 0.31 -0.75 4.34 3.47 1x31D1 ARG 88 HB2 0.08 -0.03 0.07 -0.04 1.90 1.99 1x31D1 ARG 88 HB3 -0.11 -0.04 0.09 -0.04 1.80 1.70 1x31D1 ARG 88 HG2 -0.04 0.18 -0.28 -0.04 1.67 1.49 1x31D1 ARG 88 HG3 0.06 -0.02 -0.04 -0.04 1.67 1.62 1x31D1 ARG 88 HD2 0.17 -0.04 -0.02 -0.04 3.22 3.30 1x31D1 ARG 88 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.16 1x31D1 PRO 89 HA -0.13 0.08 0.50 -0.51 4.44 4.38 1x31D1 PRO 89 HB2 -0.10 0.03 -0.11 -0.04 2.28 2.06 1x31D1 PRO 89 HB3 -0.18 0.05 0.02 -0.04 2.02 1.88 1x31D1 PRO 89 HG2 -0.16 -0.03 -0.09 -0.04 2.03 1.70 1x31D1 PRO 89 HG3 -0.25 0.02 -0.10 -0.04 2.03 1.66 1x31D1 PRO 89 HD2 -0.97 -0.00 0.08 -0.04 3.68 2.75 1x31D1 PRO 89 HD3 -1.42 0.22 0.07 -0.04 3.65 2.48 1x31D1 GLN 90 H -0.05 0.16 0.09 -0.55 8.47 8.12 1x31D1 GLN 90 HA -0.02 0.11 0.74 -0.75 4.36 4.44 1x31D1 GLN 90 HB2 -0.02 -0.02 0.16 -0.04 2.15 2.23 1x31D1 GLN 90 HB3 -0.01 0.05 0.01 -0.04 2.02 2.04 1x31D1 GLN 90 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 1x31D1 GLN 90 HG3 -0.03 0.06 -0.14 -0.04 2.39 2.24 1x31D1 GLN 90 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1x31D1 GLN 90 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 1x31D1 LEU 91 H 0.00 0.13 -0.03 -0.55 8.37 7.92 1x31D1 LEU 91 HA 0.01 0.13 0.18 -0.75 4.35 3.91 1x31D1 LEU 91 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 1x31D1 LEU 91 HB3 0.03 0.04 0.03 -0.04 1.64 1.69 1x31D1 LEU 91 HG 0.03 0.03 -0.06 -0.04 1.64 1.60 1x31D1 LEU 91 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1x31D1 LEU 91 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73