============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 10 1.000 -23.170 3.375 -11.366 -99.200 -91.000 PHE 14 1.000 -17.627 -6.736 -7.633 -99.200 -91.000 TYR 29 0.840 -6.354 -12.926 -7.701 -99.200 -91.000 TRP 37 1.040 0.150 -6.105 -10.831 -99.200 -91.000 TRP6 37 1.020 0.718 -4.544 -12.506 -99.200 -91.000 HIS 38 0.900 -4.542 -10.908 -16.543 -99.200 -91.000 PHE 42 1.000 3.820 -8.339 -11.147 -99.200 -91.000 PHE 48 1.000 9.347 -4.766 -22.142 -99.200 -91.000 PHE 51 1.000 8.663 -9.063 -12.440 -99.200 -91.000 PHE 56 1.000 6.582 -6.855 -7.722 -99.200 -91.000 PHE 57 1.000 13.974 -6.875 -5.987 -99.200 -91.000 PHE 64 1.000 11.147 -0.849 -14.139 -99.200 -91.000 HIS 68 0.900 16.659 -3.874 -17.318 -99.200 -91.000 TYR 69 0.840 14.922 -2.107 -7.031 -99.200 -91.000 HIS 70 0.900 20.163 -4.351 -7.306 -99.200 -91.000 HIS 71 0.900 22.217 -2.215 -15.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3hA8 GLY 1 HA2 0.00 -0.09 0.24 -0.51 4.01 3.65 1x3hA8 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 1x3hA8 SER 2 H 0.00 0.17 0.16 -0.55 8.46 8.24 1x3hA8 SER 2 HA 0.00 0.18 0.74 -0.75 4.49 4.66 1x3hA8 SER 2 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.84 1x3hA8 SER 2 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 1x3hA8 SER 3 H 0.00 0.29 0.20 -0.55 8.46 8.40 1x3hA8 SER 3 HA 0.00 0.07 0.46 -0.75 4.49 4.27 1x3hA8 SER 3 HB2 0.00 0.20 0.01 -0.04 3.95 4.12 1x3hA8 SER 3 HB3 0.00 -0.02 -0.16 -0.04 3.93 3.70 1x3hA8 GLY 4 H 0.00 0.23 0.11 -0.55 8.43 8.22 1x3hA8 GLY 4 HA2 0.00 0.10 0.68 -0.51 4.01 4.28 1x3hA8 GLY 4 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 1x3hA8 SER 5 H 0.00 0.25 0.13 -0.55 8.46 8.29 1x3hA8 SER 5 HA 0.01 0.16 0.89 -0.75 4.49 4.80 1x3hA8 SER 5 HB2 0.00 0.01 -0.14 -0.04 3.95 3.78 1x3hA8 SER 5 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 1x3hA8 SER 6 H 0.01 0.28 0.15 -0.55 8.46 8.35 1x3hA8 SER 6 HA 0.01 0.07 0.51 -0.75 4.49 4.31 1x3hA8 SER 6 HB2 0.01 0.02 0.01 -0.04 3.95 3.94 1x3hA8 SER 6 HB3 0.01 0.16 -0.07 -0.04 3.93 3.99 1x3hA8 GLY 7 H 0.01 0.23 0.16 -0.55 8.43 8.28 1x3hA8 GLY 7 HA2 0.02 0.19 0.92 -0.51 4.01 4.63 1x3hA8 GLY 7 HA3 0.01 0.02 0.27 -0.51 4.01 3.81 1x3hA8 LYS 8 H 0.03 0.23 0.07 -0.55 8.42 8.19 1x3hA8 LYS 8 HA -0.02 0.07 0.63 -0.75 4.32 4.25 1x3hA8 LYS 8 HB2 0.00 0.06 -0.05 -0.04 1.87 1.84 1x3hA8 LYS 8 HB3 0.00 0.09 -0.18 -0.04 1.79 1.66 1x3hA8 LYS 8 HG2 0.03 -0.08 -0.03 -0.04 1.46 1.35 1x3hA8 LYS 8 HG3 0.03 0.04 -0.13 -0.04 1.46 1.37 1x3hA8 LYS 8 HD2 0.02 0.03 -0.09 -0.04 1.69 1.60 1x3hA8 LYS 8 HD3 0.01 -0.01 -0.18 -0.04 1.68 1.46 1x3hA8 LYS 8 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.89 1x3hA8 LYS 8 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 1x3hA8 ASP 9 H -0.06 0.13 0.08 -0.55 8.40 8.00 1x3hA8 ASP 9 HA -0.27 -0.04 0.37 -0.75 4.63 3.94 1x3hA8 ASP 9 HB2 -0.23 0.06 0.09 -0.04 2.71 2.58 1x3hA8 ASP 9 HB3 -0.13 -0.02 0.16 -0.04 2.70 2.67 1x3hA8 PHE 10 H -0.31 -0.01 0.23 -0.55 8.34 7.70 1x3hA8 PHE 10 HA 0.00 0.07 0.39 -0.75 4.62 4.33 1x3hA8 PHE 10 HB2 0.00 -0.05 0.15 -0.04 3.15 3.22 1x3hA8 PHE 10 HB3 0.00 0.02 0.17 -0.04 3.06 3.21 1x3hA8 PHE 10 HD2 0.00 0.12 -0.28 -0.04 7.28 7.08 1x3hA8 PHE 10 HE2 0.00 0.03 -0.05 -0.04 7.38 7.33 1x3hA8 PHE 10 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1x3hA8 LEU 11 H 0.25 0.09 0.13 -0.55 8.37 8.29 1x3hA8 LEU 11 HA 0.09 -0.03 0.39 -0.75 4.35 4.04 1x3hA8 LEU 11 HB2 0.10 -0.03 0.18 -0.04 1.64 1.85 1x3hA8 LEU 11 HB3 0.12 0.04 0.13 -0.04 1.64 1.89 1x3hA8 LEU 11 HG 0.03 0.02 0.00 -0.04 1.64 1.65 1x3hA8 LEU 11 HD13 0.04 0.02 -0.21 -0.04 0.93 0.73 1x3hA8 LEU 11 HD23 0.03 -0.00 0.03 -0.04 0.89 0.91 1x3hA8 ALA 12 H 0.06 -0.01 0.28 -0.55 8.40 8.18 1x3hA8 ALA 12 HA 0.14 0.24 0.90 -0.75 4.34 4.86 1x3hA8 ALA 12 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 1x3hA8 MET 13 H 0.05 -0.01 0.16 -0.55 8.47 8.14 1x3hA8 MET 13 HA -0.11 -0.04 0.32 -0.75 4.52 3.94 1x3hA8 MET 13 HB2 -0.03 0.11 -0.25 -0.04 2.15 1.93 1x3hA8 MET 13 HB3 -0.11 0.11 0.12 -0.04 2.03 2.11 1x3hA8 MET 13 HG2 -0.01 -0.16 0.02 -0.04 2.63 2.45 1x3hA8 MET 13 HG3 -0.03 0.05 -0.06 -0.04 2.56 2.48 1x3hA8 MET 13 HE3 -0.02 -0.02 0.04 -0.04 2.10 2.06 1x3hA8 PHE 14 H 0.32 -0.10 -0.48 -0.55 8.34 7.53 1x3hA8 PHE 14 HA -0.03 0.10 0.30 -0.75 4.62 4.24 1x3hA8 PHE 14 HB2 -0.04 0.02 -0.01 -0.04 3.15 3.08 1x3hA8 PHE 14 HB3 -0.04 -0.03 0.05 -0.04 3.06 3.00 1x3hA8 PHE 14 HD2 -0.05 0.00 -0.06 -0.04 7.28 7.13 1x3hA8 PHE 14 HE2 -0.04 0.01 -0.00 -0.04 7.38 7.31 1x3hA8 PHE 14 HZ -0.04 0.01 -0.00 -0.04 7.32 7.25 1x3hA8 SER 15 H -1.87 -0.13 -0.29 -0.55 8.46 5.63 1x3hA8 SER 15 HA -0.33 -0.01 0.33 -0.75 4.49 3.73 1x3hA8 SER 15 HB2 -0.49 0.01 -0.05 -0.04 3.95 3.37 1x3hA8 SER 15 HB3 -0.39 0.06 0.06 -0.04 3.93 3.62 1x3hA8 PRO 16 HA -0.17 0.15 0.48 -0.51 4.44 4.39 1x3hA8 PRO 16 HB2 -0.23 -0.05 0.08 -0.04 2.28 2.04 1x3hA8 PRO 16 HB3 -0.15 0.05 0.16 -0.04 2.02 2.04 1x3hA8 PRO 16 HG2 -0.32 0.05 0.03 -0.04 2.03 1.75 1x3hA8 PRO 16 HG3 -0.19 0.01 0.06 -0.04 2.03 1.87 1x3hA8 PRO 16 HD2 -0.25 0.05 0.21 -0.04 3.68 3.66 1x3hA8 PRO 16 HD3 -0.14 0.12 0.19 -0.04 3.65 3.78 1x3hA8 LYS 17 H -0.24 0.20 0.21 -0.55 8.42 8.03 1x3hA8 LYS 17 HA -0.25 0.14 0.81 -0.75 4.32 4.26 1x3hA8 LYS 17 HB2 -0.19 -0.00 -0.15 -0.04 1.87 1.48 1x3hA8 LYS 17 HB3 -0.17 -0.12 -0.48 -0.04 1.79 0.98 1x3hA8 LYS 17 HG2 -0.17 0.18 -0.64 -0.04 1.46 0.78 1x3hA8 LYS 17 HG3 -0.16 0.03 -0.33 -0.04 1.46 0.96 1x3hA8 LYS 17 HD2 -0.10 0.03 -0.14 -0.04 1.69 1.44 1x3hA8 LYS 17 HD3 -0.11 0.00 -0.22 -0.04 1.68 1.32 1x3hA8 LYS 17 HE2 -0.07 0.18 0.00 -0.04 2.99 3.06 1x3hA8 LYS 17 HE3 -0.11 -0.27 -0.48 -0.04 2.99 2.09 1x3hA8 CYS 18 H -0.35 0.49 0.24 -0.55 8.50 8.33 1x3hA8 CYS 18 HA -0.51 0.20 0.32 -0.75 4.58 3.84 1x3hA8 CYS 18 HB2 -0.98 0.08 -0.00 -0.04 2.97 2.03 1x3hA8 CYS 18 HB3 -0.45 -0.07 0.21 -0.04 2.97 2.63 1x3hA8 GLY 19 H -1.16 0.22 0.35 -0.55 8.43 7.29 1x3hA8 GLY 19 HA2 -0.59 0.19 0.54 -0.51 4.01 3.64 1x3hA8 GLY 19 HA3 -1.98 0.07 0.45 -0.51 4.01 2.05 1x3hA8 GLY 20 H -0.15 0.01 -0.87 -0.55 8.43 6.88 1x3hA8 GLY 20 HA2 0.11 0.28 0.75 -0.51 4.01 4.64 1x3hA8 GLY 20 HA3 0.17 -0.03 0.23 -0.51 4.01 3.87 1x3hA8 CYS 21 H 0.02 -0.07 0.10 -0.55 8.50 8.01 1x3hA8 CYS 21 HA 0.03 0.28 0.78 -0.75 4.58 4.92 1x3hA8 CYS 21 HB2 0.10 -0.06 -0.02 -0.04 2.97 2.95 1x3hA8 CYS 21 HB3 0.06 0.09 0.09 -0.04 2.97 3.16 1x3hA8 ASN 22 H -0.09 -0.02 -0.00 -0.55 8.53 7.86 1x3hA8 ASN 22 HA -0.14 0.17 0.27 -0.75 4.76 4.30 1x3hA8 ASN 22 HB2 -0.04 0.23 -0.03 -0.04 2.88 3.00 1x3hA8 ASN 22 HB3 -0.07 -0.01 0.16 -0.04 2.79 2.84 1x3hA8 ASN 22 HD21 -0.09 0.01 -0.03 -0.04 7.03 6.88 1x3hA8 ASN 22 HD22 -0.07 0.00 -0.07 -0.04 7.74 7.56 1x3hA8 ARG 23 H -0.11 -0.14 -0.03 -0.55 8.46 7.63 1x3hA8 ARG 23 HA -0.04 0.33 0.88 -0.75 4.34 4.75 1x3hA8 ARG 23 HB2 0.17 -0.18 -0.03 -0.04 1.90 1.82 1x3hA8 ARG 23 HB3 0.06 0.10 -0.04 -0.04 1.80 1.87 1x3hA8 ARG 23 HG2 0.01 0.15 -0.14 -0.04 1.67 1.65 1x3hA8 ARG 23 HG3 0.05 -0.06 -0.26 -0.04 1.67 1.36 1x3hA8 ARG 23 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 1x3hA8 ARG 23 HD3 0.03 0.04 -0.04 -0.04 3.22 3.21 1x3hA8 PRO 24 HA -0.17 0.39 0.50 -0.51 4.44 4.65 1x3hA8 PRO 24 HB2 -0.12 -0.01 0.04 -0.04 2.28 2.14 1x3hA8 PRO 24 HB3 -0.14 0.10 0.06 -0.04 2.02 1.99 1x3hA8 PRO 24 HG2 -0.04 -0.03 0.14 -0.04 2.03 2.06 1x3hA8 PRO 24 HG3 -0.06 0.03 0.09 -0.04 2.03 2.05 1x3hA8 PRO 24 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 1x3hA8 PRO 24 HD3 -0.06 0.22 0.19 -0.04 3.65 3.96 1x3hA8 VAL 25 H -0.21 0.28 0.23 -0.55 8.24 7.99 1x3hA8 VAL 25 HA 0.04 0.00 0.53 -0.75 4.13 3.96 1x3hA8 VAL 25 HB -0.09 0.05 -0.14 -0.04 2.12 1.91 1x3hA8 VAL 25 HG13 -0.15 0.01 -0.09 -0.04 0.97 0.69 1x3hA8 VAL 25 HG23 -0.32 -0.00 -0.09 -0.04 0.95 0.49 1x3hA8 LEU 26 H 0.03 0.08 0.17 -0.55 8.37 8.10 1x3hA8 LEU 26 HA -0.10 0.21 0.85 -0.75 4.35 4.56 1x3hA8 LEU 26 HB2 0.02 -0.12 0.17 -0.04 1.64 1.68 1x3hA8 LEU 26 HB3 0.01 -0.00 0.02 -0.04 1.64 1.62 1x3hA8 LEU 26 HG -0.05 0.12 -0.21 -0.04 1.64 1.46 1x3hA8 LEU 26 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1x3hA8 LEU 26 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 1x3hA8 GLU 27 H 0.10 0.05 0.14 -0.55 8.60 8.34 1x3hA8 GLU 27 HA 0.20 0.25 0.89 -0.75 4.29 4.87 1x3hA8 GLU 27 HB2 0.06 0.04 0.01 -0.04 2.09 2.15 1x3hA8 GLU 27 HB3 0.06 -0.00 0.14 -0.04 1.99 2.14 1x3hA8 GLU 27 HG2 0.05 -0.10 0.02 -0.04 2.34 2.27 1x3hA8 GLU 27 HG3 0.04 0.04 0.00 -0.04 2.34 2.38 1x3hA8 ASN 28 H 0.03 0.14 0.13 -0.55 8.53 8.30 1x3hA8 ASN 28 HA -0.01 0.04 0.34 -0.75 4.76 4.37 1x3hA8 ASN 28 HB2 0.04 -0.03 -0.20 -0.04 2.88 2.65 1x3hA8 ASN 28 HB3 0.04 0.00 0.25 -0.04 2.79 3.04 1x3hA8 ASN 28 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 1x3hA8 ASN 28 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 1x3hA8 TYR 29 H -0.14 0.08 -0.33 -0.55 8.29 7.35 1x3hA8 TYR 29 HA 0.07 0.16 1.02 -0.75 4.56 5.05 1x3hA8 TYR 29 HB2 -0.02 0.03 0.05 -0.04 3.06 3.09 1x3hA8 TYR 29 HB3 0.03 0.05 -0.31 -0.04 2.98 2.70 1x3hA8 TYR 29 HD2 -0.02 0.09 -0.48 -0.04 7.15 6.70 1x3hA8 TYR 29 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.73 1x3hA8 LEU 30 H 0.14 0.39 0.17 -0.55 8.37 8.52 1x3hA8 LEU 30 HA -0.10 0.22 0.79 -0.75 4.35 4.51 1x3hA8 LEU 30 HB2 -0.25 -0.08 -0.12 -0.04 1.64 1.14 1x3hA8 LEU 30 HB3 -0.17 0.02 0.02 -0.04 1.64 1.46 1x3hA8 LEU 30 HG -0.01 0.05 -0.29 -0.04 1.64 1.35 1x3hA8 LEU 30 HD13 0.10 0.05 -0.57 -0.04 0.93 0.46 1x3hA8 LEU 30 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.73 1x3hA8 SER 31 H -0.04 0.17 0.05 -0.55 8.46 8.09 1x3hA8 SER 31 HA 0.12 0.38 1.06 -0.75 4.49 5.29 1x3hA8 SER 31 HB2 0.04 -0.05 0.08 -0.04 3.95 3.97 1x3hA8 SER 31 HB3 0.07 -0.02 0.03 -0.04 3.93 3.97 1x3hA8 ALA 32 H 0.30 0.42 0.07 -0.55 8.40 8.64 1x3hA8 ALA 32 HA 0.16 0.17 0.88 -0.75 4.34 4.79 1x3hA8 ALA 32 HB3 -0.30 0.01 -0.09 -0.04 1.41 0.98 1x3hA8 MET 33 H 0.30 0.15 0.09 -0.55 8.47 8.47 1x3hA8 MET 33 HA 0.21 0.03 0.29 -0.75 4.52 4.29 1x3hA8 MET 33 HB2 0.55 0.15 -0.18 -0.04 2.15 2.64 1x3hA8 MET 33 HB3 0.28 0.06 0.12 -0.04 2.03 2.45 1x3hA8 MET 33 HG2 0.30 -0.04 -0.05 -0.04 2.63 2.80 1x3hA8 MET 33 HG3 0.31 -0.06 -0.26 -0.04 2.56 2.51 1x3hA8 MET 33 HE3 0.05 -0.05 -0.37 -0.04 2.10 1.69 1x3hA8 ASP 34 H 0.14 0.01 -0.35 -0.55 8.40 7.65 1x3hA8 ASP 34 HA 0.07 -0.01 0.19 -0.75 4.63 4.12 1x3hA8 ASP 34 HB2 0.07 0.20 -0.23 -0.04 2.71 2.71 1x3hA8 ASP 34 HB3 0.04 0.01 0.20 -0.04 2.70 2.91 1x3hA8 THR 35 H 0.14 0.39 -0.54 -0.55 8.28 7.72 1x3hA8 THR 35 HA -0.05 0.12 0.68 -0.75 4.39 4.38 1x3hA8 THR 35 HB -0.04 0.12 -0.20 -0.04 4.32 4.16 1x3hA8 THR 35 HG23 -0.36 0.11 -0.09 -0.04 1.22 0.83 1x3hA8 VAL 36 H -0.29 0.20 0.20 -0.55 8.24 7.80 1x3hA8 VAL 36 HA 0.02 0.32 1.08 -0.75 4.13 4.80 1x3hA8 VAL 36 HB -0.11 0.04 0.06 -0.04 2.12 2.06 1x3hA8 VAL 36 HG13 -0.17 -0.00 -0.12 -0.04 0.97 0.64 1x3hA8 VAL 36 HG23 -0.32 -0.03 -0.32 -0.04 0.95 0.24 1x3hA8 TRP 37 H 0.08 0.53 0.24 -0.55 7.97 8.28 1x3hA8 TRP 37 HA -0.17 -0.05 0.86 -0.75 4.62 4.51 1x3hA8 TRP 37 HB2 -0.66 -0.01 -0.10 -0.04 3.23 2.43 1x3hA8 TRP 37 HB3 -0.13 -0.09 0.15 -0.04 3.23 3.12 1x3hA8 TRP 37 HD1 -0.40 -0.17 -0.41 -0.04 7.22 6.20 1x3hA8 TRP 37 HE1 -0.05 0.20 -0.37 -0.04 10.20 9.94 1x3hA8 TRP 37 HE3 0.17 -0.15 -0.03 -0.04 7.59 7.53 1x3hA8 TRP 37 HZ2 0.08 0.04 -0.08 -0.04 7.44 7.44 1x3hA8 TRP 37 HZ3 0.09 0.24 -0.07 -0.04 7.13 7.34 1x3hA8 TRP 37 HH2 0.06 0.12 0.08 -0.04 7.19 7.41 1x3hA8 HIS 38 H 0.37 0.09 0.24 -0.55 8.41 8.57 1x3hA8 HIS 38 HA 0.11 0.41 1.05 -0.75 4.63 5.45 1x3hA8 HIS 38 HB2 0.15 -0.07 0.22 -0.04 3.26 3.52 1x3hA8 HIS 38 HB3 0.10 -0.09 0.11 -0.04 3.20 3.28 1x3hA8 HIS 38 HD2 0.06 0.20 0.10 -0.04 6.97 7.28 1x3hA8 HIS 38 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.66 1x3hA8 PRO 39 HA 0.13 0.09 0.37 -0.51 4.44 4.53 1x3hA8 PRO 39 HB2 0.05 0.03 0.11 -0.04 2.28 2.43 1x3hA8 PRO 39 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 1x3hA8 PRO 39 HG2 0.04 -0.03 0.04 -0.04 2.03 2.04 1x3hA8 PRO 39 HG3 0.07 0.27 0.20 -0.04 2.03 2.53 1x3hA8 PRO 39 HD2 0.18 0.01 0.32 -0.04 3.68 4.14 1x3hA8 PRO 39 HD3 0.20 0.34 0.45 -0.04 3.65 4.59 1x3hA8 GLU 40 H 0.16 -0.26 -0.91 -0.55 8.60 7.05 1x3hA8 GLU 40 HA 0.04 0.26 0.84 -0.75 4.29 4.67 1x3hA8 GLU 40 HB2 0.01 0.06 0.01 -0.04 2.09 2.13 1x3hA8 GLU 40 HB3 0.00 0.02 -0.13 -0.04 1.99 1.84 1x3hA8 GLU 40 HG2 0.02 -0.20 -0.01 -0.04 2.34 2.10 1x3hA8 GLU 40 HG3 0.03 0.07 -0.25 -0.04 2.34 2.15 1x3hA8 CYS 41 H 0.21 -0.20 -0.03 -0.55 8.50 7.93 1x3hA8 CYS 41 HA 0.11 0.25 0.65 -0.75 4.58 4.84 1x3hA8 CYS 41 HB2 0.34 -0.14 0.11 -0.04 2.97 3.24 1x3hA8 CYS 41 HB3 0.21 0.10 0.02 -0.04 2.97 3.27 1x3hA8 PHE 42 H 0.37 0.22 0.15 -0.55 8.34 8.53 1x3hA8 PHE 42 HA -0.09 0.02 0.32 -0.75 4.62 4.11 1x3hA8 PHE 42 HB2 0.11 -0.05 0.13 -0.04 3.15 3.30 1x3hA8 PHE 42 HB3 0.02 -0.00 0.11 -0.04 3.06 3.15 1x3hA8 PHE 42 HD2 -0.54 0.01 -0.04 -0.04 7.28 6.66 1x3hA8 PHE 42 HE2 -1.67 0.02 -0.11 -0.04 7.38 5.58 1x3hA8 PHE 42 HZ -2.79 -0.04 -0.14 -0.04 7.32 4.31 1x3hA8 VAL 43 H -0.18 0.25 0.34 -0.55 8.24 8.10 1x3hA8 VAL 43 HA -1.08 0.11 0.55 -0.75 4.13 2.95 1x3hA8 VAL 43 HB -0.24 -0.20 -0.55 -0.04 2.12 1.08 1x3hA8 VAL 43 HG13 -0.13 -0.07 -0.76 -0.04 0.97 -0.04 1x3hA8 VAL 43 HG23 0.05 0.04 -0.07 -0.04 0.95 0.93 1x3hA8 CYS 44 H -0.60 0.43 0.10 -0.55 8.50 7.89 1x3hA8 CYS 44 HA 0.01 0.19 0.24 -0.75 4.58 4.27 1x3hA8 CYS 44 HB2 -0.01 0.16 0.16 -0.04 2.97 3.23 1x3hA8 CYS 44 HB3 -0.16 -0.31 0.18 -0.04 2.97 2.64 1x3hA8 GLY 45 H -0.31 0.01 0.36 -0.55 8.43 7.94 1x3hA8 GLY 45 HA2 -0.43 0.29 0.81 -0.51 4.01 4.17 1x3hA8 GLY 45 HA3 -0.46 0.08 0.36 -0.51 4.01 3.49 1x3hA8 ASP 46 H -0.31 -0.21 0.10 -0.55 8.40 7.43 1x3hA8 ASP 46 HA -0.41 0.33 0.87 -0.75 4.63 4.67 1x3hA8 ASP 46 HB2 -1.51 -0.23 0.20 -0.04 2.71 1.13 1x3hA8 ASP 46 HB3 -0.74 0.10 0.03 -0.04 2.70 2.05 1x3hA8 CYS 47 H -0.28 -0.10 0.14 -0.55 8.50 7.71 1x3hA8 CYS 47 HA 0.08 0.26 0.60 -0.75 4.58 4.77 1x3hA8 CYS 47 HB2 0.09 0.09 0.06 -0.04 2.97 3.17 1x3hA8 CYS 47 HB3 0.24 0.01 0.09 -0.04 2.97 3.27 1x3hA8 PHE 48 H -0.42 -0.21 -0.36 -0.55 8.34 6.79 1x3hA8 PHE 48 HA -0.12 0.37 0.11 -0.75 4.62 4.22 1x3hA8 PHE 48 HB2 -0.04 0.18 -0.01 -0.04 3.15 3.24 1x3hA8 PHE 48 HB3 -0.06 0.01 0.09 -0.04 3.06 3.05 1x3hA8 PHE 48 HD2 -0.04 0.06 -0.26 -0.04 7.28 7.00 1x3hA8 PHE 48 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.29 1x3hA8 PHE 48 HZ -0.00 -0.03 0.01 -0.04 7.32 7.26 1x3hA8 THR 49 H -0.12 -0.17 -0.07 -0.55 8.28 7.38 1x3hA8 THR 49 HA -0.07 0.25 0.78 -0.75 4.39 4.60 1x3hA8 THR 49 HB -0.01 0.03 -0.04 -0.04 4.32 4.25 1x3hA8 THR 49 HG23 -0.05 -0.01 0.02 -0.04 1.22 1.14 1x3hA8 SER 50 H -0.12 0.10 0.13 -0.55 8.46 8.03 1x3hA8 SER 50 HA -0.33 0.28 0.34 -0.75 4.49 4.02 1x3hA8 SER 50 HB2 -0.06 0.09 0.10 -0.04 3.95 4.04 1x3hA8 SER 50 HB3 -0.05 -0.10 0.00 -0.04 3.93 3.75 1x3hA8 PHE 51 H -0.01 0.26 0.03 -0.55 8.34 8.07 1x3hA8 PHE 51 HA 0.02 0.12 0.89 -0.75 4.62 4.90 1x3hA8 PHE 51 HB2 0.05 0.06 0.13 -0.04 3.15 3.34 1x3hA8 PHE 51 HB3 0.08 -0.08 0.07 -0.04 3.06 3.10 1x3hA8 PHE 51 HD2 -0.47 0.02 -0.10 -0.04 7.28 6.69 1x3hA8 PHE 51 HE2 -0.61 -0.07 -0.42 -0.04 7.38 6.23 1x3hA8 PHE 51 HZ -0.28 -0.07 -0.72 -0.04 7.32 6.21 1x3hA8 SER 52 H 0.13 0.04 -0.07 -0.55 8.46 8.02 1x3hA8 SER 52 HA 0.10 0.25 0.81 -0.75 4.49 4.89 1x3hA8 SER 52 HB2 0.06 0.07 -0.13 -0.04 3.95 3.91 1x3hA8 SER 52 HB3 0.05 -0.08 0.02 -0.04 3.93 3.88 1x3hA8 THR 53 H 0.08 0.04 0.09 -0.55 8.28 7.93 1x3hA8 THR 53 HA 0.05 0.10 0.36 -0.75 4.39 4.14 1x3hA8 THR 53 HB 0.06 0.05 0.03 -0.04 4.32 4.42 1x3hA8 THR 53 HG23 0.04 0.00 0.06 -0.04 1.22 1.29 1x3hA8 GLY 54 H 0.13 0.02 -0.25 -0.55 8.43 7.77 1x3hA8 GLY 54 HA2 0.05 0.20 0.76 -0.51 4.01 4.51 1x3hA8 GLY 54 HA3 0.12 -0.01 0.20 -0.51 4.01 3.81 1x3hA8 SER 55 H -0.04 0.15 0.05 -0.55 8.46 8.07 1x3hA8 SER 55 HA -0.03 -0.02 0.30 -0.75 4.49 3.99 1x3hA8 SER 55 HB2 -0.35 -0.02 0.12 -0.04 3.95 3.66 1x3hA8 SER 55 HB3 -0.28 0.07 0.04 -0.04 3.93 3.72 1x3hA8 PHE 56 H 0.01 0.04 0.15 -0.55 8.34 7.99 1x3hA8 PHE 56 HA -0.53 0.03 0.44 -0.75 4.62 3.81 1x3hA8 PHE 56 HB2 -2.31 0.07 0.08 -0.04 3.15 0.95 1x3hA8 PHE 56 HB3 -1.31 0.00 0.10 -0.04 3.06 1.81 1x3hA8 PHE 56 HD2 -0.41 -0.01 -0.11 -0.04 7.28 6.71 1x3hA8 PHE 56 HE2 -0.10 0.02 -0.16 -0.04 7.38 7.10 1x3hA8 PHE 56 HZ -0.01 -0.14 -0.05 -0.04 7.32 7.08 1x3hA8 PHE 57 H -0.16 0.41 0.23 -0.55 8.34 8.27 1x3hA8 PHE 57 HA -0.73 0.19 0.93 -0.75 4.62 4.26 1x3hA8 PHE 57 HB2 -0.47 -0.12 -0.07 -0.04 3.15 2.45 1x3hA8 PHE 57 HB3 -1.23 0.07 -0.11 -0.04 3.06 1.75 1x3hA8 PHE 57 HD2 -0.53 -0.10 -0.05 -0.04 7.28 6.56 1x3hA8 PHE 57 HE2 -0.19 -0.06 -0.05 -0.04 7.38 7.04 1x3hA8 PHE 57 HZ -0.12 -0.03 -0.04 -0.04 7.32 7.09 1x3hA8 GLU 58 H -0.36 0.19 0.08 -0.55 8.60 7.96 1x3hA8 GLU 58 HA 0.15 0.12 0.53 -0.75 4.29 4.35 1x3hA8 GLU 58 HB2 0.05 -0.02 0.02 -0.04 2.09 2.09 1x3hA8 GLU 58 HB3 -0.01 0.03 0.15 -0.04 1.99 2.12 1x3hA8 GLU 58 HG2 0.14 -0.07 -0.32 -0.04 2.34 2.05 1x3hA8 GLU 58 HG3 0.18 0.03 -0.12 -0.04 2.34 2.38 1x3hA8 LEU 59 H 0.31 0.60 0.23 -0.55 8.37 8.96 1x3hA8 LEU 59 HA 0.20 0.12 0.86 -0.75 4.35 4.77 1x3hA8 LEU 59 HB2 0.46 -0.04 -0.25 -0.04 1.64 1.78 1x3hA8 LEU 59 HB3 0.30 0.02 0.05 -0.04 1.64 1.97 1x3hA8 LEU 59 HG -0.05 -0.00 0.04 -0.04 1.64 1.58 1x3hA8 LEU 59 HD13 -0.70 -0.02 -0.03 -0.04 0.93 0.14 1x3hA8 LEU 59 HD23 -0.15 0.00 -0.15 -0.04 0.89 0.55 1x3hA8 ASP 60 H 0.11 0.18 0.10 -0.55 8.40 8.25 1x3hA8 ASP 60 HA 0.09 0.05 0.31 -0.75 4.63 4.32 1x3hA8 ASP 60 HB2 0.07 -0.01 -0.07 -0.04 2.71 2.66 1x3hA8 ASP 60 HB3 0.22 0.22 0.01 -0.04 2.70 3.11 1x3hA8 GLY 61 H 0.13 0.00 -0.23 -0.55 8.43 7.79 1x3hA8 GLY 61 HA2 0.14 -0.04 0.20 -0.51 4.01 3.80 1x3hA8 GLY 61 HA3 0.12 0.09 0.34 -0.51 4.01 4.05 1x3hA8 ARG 62 H 0.17 0.07 -0.53 -0.55 8.46 7.61 1x3hA8 ARG 62 HA -0.00 0.19 0.73 -0.75 4.34 4.50 1x3hA8 ARG 62 HB2 0.13 0.08 -0.02 -0.04 1.90 2.05 1x3hA8 ARG 62 HB3 -0.38 -0.01 -0.00 -0.04 1.80 1.37 1x3hA8 ARG 62 HG2 0.05 0.05 0.02 -0.04 1.67 1.75 1x3hA8 ARG 62 HG3 0.11 0.23 -0.47 -0.04 1.67 1.50 1x3hA8 ARG 62 HD2 0.04 -0.05 -0.00 -0.04 3.22 3.16 1x3hA8 ARG 62 HD3 0.09 -0.02 -0.00 -0.04 3.22 3.25 1x3hA8 PRO 63 HA -0.10 -0.00 0.41 -0.51 4.44 4.23 1x3hA8 PRO 63 HB2 -0.42 0.05 -0.19 -0.04 2.28 1.67 1x3hA8 PRO 63 HB3 -0.95 -0.05 -0.03 -0.04 2.02 0.95 1x3hA8 PRO 63 HG2 -0.36 0.20 0.12 -0.04 2.03 1.95 1x3hA8 PRO 63 HG3 -0.66 -0.01 0.05 -0.04 2.03 1.37 1x3hA8 PRO 63 HD2 -0.21 0.17 0.22 -0.04 3.68 3.81 1x3hA8 PRO 63 HD3 -0.20 0.13 0.10 -0.04 3.65 3.64 1x3hA8 PHE 64 H 0.12 0.42 0.34 -0.55 8.34 8.66 1x3hA8 PHE 64 HA 0.11 -0.08 0.98 -0.75 4.62 4.88 1x3hA8 PHE 64 HB2 0.16 0.18 0.07 -0.04 3.15 3.52 1x3hA8 PHE 64 HB3 0.13 -0.18 0.14 -0.04 3.06 3.10 1x3hA8 PHE 64 HD2 -0.02 -0.13 0.11 -0.04 7.28 7.20 1x3hA8 PHE 64 HE2 -0.09 0.12 -0.05 -0.04 7.38 7.33 1x3hA8 PHE 64 HZ -0.04 0.07 -0.06 -0.04 7.32 7.25 1x3hA8 CYS 65 H 0.40 0.06 0.25 -0.55 8.50 8.66 1x3hA8 CYS 65 HA 0.42 0.28 0.99 -0.75 4.58 5.51 1x3hA8 CYS 65 HB2 0.24 0.09 0.11 -0.04 2.97 3.37 1x3hA8 CYS 65 HB3 0.28 0.07 0.08 -0.04 2.97 3.36 1x3hA8 GLU 66 H 0.26 0.29 0.11 -0.55 8.60 8.72 1x3hA8 GLU 66 HA -0.61 0.09 0.28 -0.75 4.29 3.29 1x3hA8 GLU 66 HB2 0.12 0.11 0.09 -0.04 2.09 2.37 1x3hA8 GLU 66 HB3 0.07 -0.08 0.07 -0.04 1.99 2.00 1x3hA8 GLU 66 HG2 0.12 0.00 -0.18 -0.04 2.34 2.25 1x3hA8 GLU 66 HG3 -0.37 0.05 -0.01 -0.04 2.34 1.97 1x3hA8 LEU 67 H 0.07 0.03 -0.31 -0.55 8.37 7.61 1x3hA8 LEU 67 HA 0.03 0.09 0.35 -0.75 4.35 4.06 1x3hA8 LEU 67 HB2 -0.03 0.05 0.09 -0.04 1.64 1.71 1x3hA8 LEU 67 HB3 -0.02 -0.14 0.11 -0.04 1.64 1.55 1x3hA8 LEU 67 HG -0.50 0.06 -0.32 -0.04 1.64 0.84 1x3hA8 LEU 67 HD13 -0.15 0.02 -0.01 -0.04 0.93 0.75 1x3hA8 LEU 67 HD23 -0.30 -0.00 0.01 -0.04 0.89 0.56 1x3hA8 HIS 68 H 0.04 0.01 0.02 -0.55 8.41 7.95 1x3hA8 HIS 68 HA -0.20 0.08 0.46 -0.75 4.63 4.22 1x3hA8 HIS 68 HB2 0.03 -0.16 0.26 -0.04 3.26 3.35 1x3hA8 HIS 68 HB3 -0.15 0.08 0.01 -0.04 3.20 3.10 1x3hA8 HIS 68 HD2 -0.12 0.08 0.03 -0.04 6.97 6.92 1x3hA8 HIS 68 HE1 -0.06 0.08 -0.05 -0.04 7.75 7.68 1x3hA8 TYR 69 H 0.17 0.54 -0.14 -0.55 8.29 8.31 1x3hA8 TYR 69 HA -0.18 -0.00 0.23 -0.75 4.56 3.85 1x3hA8 TYR 69 HB2 -0.10 -0.12 -0.29 -0.04 3.06 2.51 1x3hA8 TYR 69 HB3 -0.46 0.13 -0.02 -0.04 2.98 2.59 1x3hA8 TYR 69 HD2 -0.53 0.01 -0.21 -0.04 7.15 6.38 1x3hA8 TYR 69 HE2 -0.16 0.08 -0.18 -0.04 6.85 6.55 1x3hA8 HIS 70 H 0.00 0.58 -0.27 -0.55 8.41 8.18 1x3hA8 HIS 70 HA -0.16 0.00 0.42 -0.75 4.63 4.14 1x3hA8 HIS 70 HB2 0.03 0.16 0.19 -0.04 3.26 3.60 1x3hA8 HIS 70 HB3 -0.02 -0.03 0.00 -0.04 3.20 3.12 1x3hA8 HIS 70 HD2 -0.02 0.01 -0.00 -0.04 6.97 6.90 1x3hA8 HIS 70 HE1 -0.14 -0.04 -0.04 -0.04 7.75 7.48 1x3hA8 HIS 71 H 0.25 0.35 0.08 -0.55 8.41 8.54 1x3hA8 HIS 71 HA -0.04 -0.03 0.37 -0.75 4.63 4.18 1x3hA8 HIS 71 HB2 -0.04 0.07 0.28 -0.04 3.26 3.54 1x3hA8 HIS 71 HB3 -0.03 0.01 0.01 -0.04 3.20 3.14 1x3hA8 HIS 71 HD2 -0.04 0.05 0.11 -0.04 6.97 7.04 1x3hA8 HIS 71 HE1 -0.07 -0.01 0.00 -0.04 7.75 7.63 1x3hA8 ARG 72 H -0.05 0.47 -0.35 -0.55 8.46 7.98 1x3hA8 ARG 72 HA -0.09 0.11 0.44 -0.75 4.34 4.05 1x3hA8 ARG 72 HB2 -0.29 0.08 0.05 -0.04 1.90 1.70 1x3hA8 ARG 72 HB3 -0.23 -0.02 -0.08 -0.04 1.80 1.43 1x3hA8 ARG 72 HG2 -0.18 0.04 0.01 -0.04 1.67 1.51 1x3hA8 ARG 72 HG3 -0.16 -0.07 -0.03 -0.04 1.67 1.37 1x3hA8 ARG 72 HD2 -0.77 -0.13 -0.11 -0.04 3.22 2.17 1x3hA8 ARG 72 HD3 -0.58 0.01 -0.08 -0.04 3.22 2.54 1x3hA8 ARG 73 H -0.26 0.41 0.01 -0.55 8.46 8.07 1x3hA8 ARG 73 HA -0.18 -0.05 0.32 -0.75 4.34 3.67 1x3hA8 ARG 73 HB2 -0.24 0.06 0.26 -0.04 1.90 1.94 1x3hA8 ARG 73 HB3 -0.13 -0.05 -0.04 -0.04 1.80 1.54 1x3hA8 ARG 73 HG2 -0.29 -0.04 0.03 -0.04 1.67 1.32 1x3hA8 ARG 73 HG3 -0.82 0.07 0.02 -0.04 1.67 0.90 1x3hA8 ARG 73 HD2 -0.44 -0.06 -0.05 -0.04 3.22 2.63 1x3hA8 ARG 73 HD3 -0.21 -0.02 -0.04 -0.04 3.22 2.91 1x3hA8 GLY 74 H -0.07 0.65 -0.17 -0.55 8.43 8.29 1x3hA8 GLY 74 HA2 -0.05 -0.02 0.40 -0.51 4.01 3.83 1x3hA8 GLY 74 HA3 -0.07 -0.08 0.25 -0.51 4.01 3.61 1x3hA8 SER 75 H -0.07 0.51 -0.12 -0.55 8.46 8.24 1x3hA8 SER 75 HA -0.05 0.12 0.92 -0.75 4.49 4.73 1x3hA8 SER 75 HB2 -0.05 0.05 0.23 -0.04 3.95 4.14 1x3hA8 SER 75 HB3 -0.04 -0.06 0.07 -0.04 3.93 3.86 1x3hA8 GLY 76 H -0.04 0.37 0.12 -0.55 8.43 8.33 1x3hA8 GLY 76 HA2 -0.04 0.05 0.57 -0.51 4.01 4.08 1x3hA8 GLY 76 HA3 -0.05 0.06 0.32 -0.51 4.01 3.82 1x3hA8 PRO 77 HA -0.02 0.08 0.41 -0.51 4.44 4.41 1x3hA8 PRO 77 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.30 1x3hA8 PRO 77 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 1x3hA8 PRO 77 HG2 -0.02 0.01 -0.00 -0.04 2.03 1.99 1x3hA8 PRO 77 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1x3hA8 PRO 77 HD2 -0.03 0.13 0.21 -0.04 3.68 3.94 1x3hA8 PRO 77 HD3 -0.02 0.12 0.18 -0.04 3.65 3.89 1x3hA8 SER 78 H -0.03 0.01 -0.75 -0.55 8.46 7.14 1x3hA8 SER 78 HA -0.02 0.03 0.63 -0.75 4.49 4.38 1x3hA8 SER 78 HB2 -0.04 0.15 0.02 -0.04 3.95 4.04 1x3hA8 SER 78 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.90 1x3hA8 SER 79 H -0.01 -0.02 0.14 -0.55 8.46 8.02 1x3hA8 SER 79 HA -0.01 0.08 0.34 -0.75 4.49 4.14 1x3hA8 SER 79 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 1x3hA8 SER 79 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.02 1x3hA8 GLY 80 H -0.01 0.01 0.09 -0.55 8.43 7.96 1x3hA8 GLY 80 HA2 -0.02 -0.03 0.19 -0.51 4.01 3.64 1x3hA8 GLY 80 HA3 -0.02 0.35 0.79 -0.51 4.01 4.61