============================================================================= 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 9 1.000 -3.145 3.692 -15.016 -99.200 -91.000 TRP 11 1.040 2.006 5.235 -11.177 -99.200 -91.000 TRP6 11 1.020 2.302 2.933 -10.756 -99.200 -91.000 TYR 39 0.840 -1.420 1.737 7.932 -99.200 -91.000 PHE 45 1.000 7.991 -6.761 0.066 -99.200 -91.000 PHE 48 1.000 -7.168 1.324 -1.759 -99.200 -91.000 HIS 51 0.900 -5.635 12.978 3.966 -99.200 -91.000 HIS 55 0.900 -17.126 18.897 1.781 -99.200 -91.000 TRP 62 1.040 -1.505 7.431 -1.731 -99.200 -91.000 TRP6 62 1.020 -2.899 8.770 -0.378 -99.200 -91.000 PHE 79 1.000 4.038 7.806 -4.050 -99.200 -91.000 PHE 89 1.000 -2.428 10.030 -7.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul7A20 GLY 1 HA2 -0.02 -0.02 0.14 -0.51 4.01 3.60 1ul7A20 GLY 1 HA3 -0.02 -0.04 0.14 -0.51 4.01 3.58 1ul7A20 SER 2 H -0.02 0.08 0.04 -0.55 8.46 8.01 1ul7A20 SER 2 HA -0.04 0.11 0.49 -0.75 4.49 4.29 1ul7A20 SER 2 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 1ul7A20 SER 2 HB3 -0.01 -0.04 0.22 -0.04 3.93 4.06 1ul7A20 SER 3 H -0.04 0.49 0.33 -0.55 8.46 8.69 1ul7A20 SER 3 HA -0.02 0.10 0.86 -0.75 4.49 4.67 1ul7A20 SER 3 HB2 -0.03 0.05 0.13 -0.04 3.95 4.06 1ul7A20 SER 3 HB3 -0.02 -0.06 0.00 -0.04 3.93 3.81 1ul7A20 GLY 4 H -0.02 0.16 0.10 -0.55 8.43 8.12 1ul7A20 GLY 4 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 1ul7A20 GLY 4 HA3 -0.03 0.10 0.76 -0.51 4.01 4.32 1ul7A20 SER 5 H -0.05 0.24 0.13 -0.55 8.46 8.23 1ul7A20 SER 5 HA -0.02 0.13 0.64 -0.75 4.49 4.48 1ul7A20 SER 5 HB2 -0.05 -0.14 0.09 -0.04 3.95 3.80 1ul7A20 SER 5 HB3 -0.05 0.02 0.07 -0.04 3.93 3.94 1ul7A20 SER 6 H -0.02 -0.02 0.11 -0.55 8.46 7.98 1ul7A20 SER 6 HA -0.02 0.29 0.91 -0.75 4.49 4.92 1ul7A20 SER 6 HB2 0.01 -0.09 0.10 -0.04 3.95 3.93 1ul7A20 SER 6 HB3 0.01 0.03 -0.02 -0.04 3.93 3.92 1ul7A20 GLY 7 H -0.00 0.04 0.08 -0.55 8.43 8.00 1ul7A20 GLY 7 HA2 0.06 0.30 0.86 -0.51 4.01 4.72 1ul7A20 GLY 7 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 1ul7A20 ARG 8 H -0.08 0.27 -0.36 -0.55 8.46 7.75 1ul7A20 ARG 8 HA -0.51 0.17 0.96 -0.75 4.34 4.20 1ul7A20 ARG 8 HB2 -0.12 -0.03 0.06 -0.04 1.90 1.76 1ul7A20 ARG 8 HB3 -0.17 -0.02 -0.00 -0.04 1.80 1.56 1ul7A20 ARG 8 HG2 -0.11 0.09 -0.00 -0.04 1.67 1.60 1ul7A20 ARG 8 HG3 -0.06 -0.10 -0.16 -0.04 1.67 1.31 1ul7A20 ARG 8 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.14 1ul7A20 ARG 8 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.19 1ul7A20 PHE 9 H -1.02 0.16 0.05 -0.55 8.34 6.98 1ul7A20 PHE 9 HA -0.28 0.28 0.89 -0.75 4.62 4.75 1ul7A20 PHE 9 HB2 -0.86 -0.03 0.12 -0.04 3.15 2.34 1ul7A20 PHE 9 HB3 -0.20 0.05 0.21 -0.04 3.06 3.08 1ul7A20 PHE 9 HD2 -0.21 -0.10 -0.29 -0.04 7.28 6.64 1ul7A20 PHE 9 HE2 -0.06 0.03 -0.04 -0.04 7.38 7.26 1ul7A20 PHE 9 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 1ul7A20 THR 10 H -0.19 0.15 -0.28 -0.55 8.28 7.41 1ul7A20 THR 10 HA -0.02 0.02 0.29 -0.75 4.39 3.93 1ul7A20 THR 10 HB 0.03 0.03 0.20 -0.04 4.32 4.54 1ul7A20 THR 10 HG23 -0.04 -0.00 0.03 -0.04 1.22 1.17 1ul7A20 TRP 11 H -0.03 -0.20 -0.48 -0.55 7.97 6.71 1ul7A20 TRP 11 HA 0.13 0.12 0.40 -0.75 4.62 4.50 1ul7A20 TRP 11 HB2 0.11 -0.10 0.06 -0.04 3.23 3.26 1ul7A20 TRP 11 HB3 0.12 0.04 0.01 -0.04 3.23 3.36 1ul7A20 TRP 11 HD1 0.20 0.05 0.11 -0.04 7.22 7.54 1ul7A20 TRP 11 HE1 0.03 -0.18 0.24 -0.04 10.20 10.25 1ul7A20 TRP 11 HE3 0.11 -0.00 0.02 -0.04 7.59 7.67 1ul7A20 TRP 11 HZ2 -0.06 -0.06 -0.04 -0.04 7.44 7.25 1ul7A20 TRP 11 HZ3 0.07 0.01 0.01 -0.04 7.13 7.18 1ul7A20 TRP 11 HH2 0.04 0.01 -0.04 -0.04 7.19 7.15 1ul7A20 SER 12 H 0.24 0.20 0.23 -0.55 8.46 8.58 1ul7A20 SER 12 HA 0.10 0.13 0.88 -0.75 4.49 4.85 1ul7A20 SER 12 HB2 0.09 0.14 -0.07 -0.04 3.95 4.06 1ul7A20 SER 12 HB3 0.02 -0.04 0.06 -0.04 3.93 3.94 1ul7A20 MET 13 H 0.01 0.30 0.20 -0.55 8.47 8.43 1ul7A20 MET 13 HA -0.13 0.09 0.45 -0.75 4.52 4.18 1ul7A20 MET 13 HB2 -0.17 -0.07 0.15 -0.04 2.15 2.02 1ul7A20 MET 13 HB3 -0.25 0.22 0.00 -0.04 2.03 1.96 1ul7A20 MET 13 HG2 0.04 0.12 -0.08 -0.04 2.63 2.66 1ul7A20 MET 13 HG3 0.03 -0.08 -0.15 -0.04 2.56 2.32 1ul7A20 MET 13 HE3 0.10 0.09 0.19 -0.04 2.10 2.45 1ul7A20 LYS 14 H -0.09 0.20 0.08 -0.55 8.42 8.05 1ul7A20 LYS 14 HA -0.02 0.20 0.81 -0.75 4.32 4.56 1ul7A20 LYS 14 HB2 -0.05 0.00 0.06 -0.04 1.87 1.84 1ul7A20 LYS 14 HB3 -0.03 0.03 0.23 -0.04 1.79 1.98 1ul7A20 LYS 14 HG2 -0.02 0.05 -0.34 -0.04 1.46 1.11 1ul7A20 LYS 14 HG3 -0.03 -0.00 -0.06 -0.04 1.46 1.33 1ul7A20 LYS 14 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1ul7A20 LYS 14 HD3 -0.01 0.01 0.07 -0.04 1.68 1.71 1ul7A20 LYS 14 HE2 -0.00 0.06 0.03 -0.04 2.99 3.03 1ul7A20 LYS 14 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ul7A20 THR 15 H -0.02 0.12 -0.09 -0.55 8.28 7.73 1ul7A20 THR 15 HA -0.01 0.24 1.00 -0.75 4.39 4.86 1ul7A20 THR 15 HB 0.02 -0.08 0.19 -0.04 4.32 4.41 1ul7A20 THR 15 HG23 0.03 0.05 -0.04 -0.04 1.22 1.21 1ul7A20 THR 16 H 0.00 0.30 0.07 -0.55 8.28 8.11 1ul7A20 THR 16 HA 0.02 0.12 0.86 -0.75 4.39 4.64 1ul7A20 THR 16 HB 0.01 0.07 -0.17 -0.04 4.32 4.19 1ul7A20 THR 16 HG23 0.02 -0.03 -0.28 -0.04 1.22 0.89 1ul7A20 SER 17 H 0.01 0.51 0.24 -0.55 8.46 8.68 1ul7A20 SER 17 HA 0.01 0.21 0.87 -0.75 4.49 4.82 1ul7A20 SER 17 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 1ul7A20 SER 17 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 1ul7A20 SER 18 H 0.00 0.23 0.10 -0.55 8.46 8.24 1ul7A20 SER 18 HA 0.00 0.20 0.92 -0.75 4.49 4.86 1ul7A20 SER 18 HB2 0.00 -0.00 0.23 -0.04 3.95 4.14 1ul7A20 SER 18 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 1ul7A20 MET 19 H 0.00 0.23 -0.26 -0.55 8.47 7.89 1ul7A20 MET 19 HA 0.00 0.19 0.80 -0.75 4.52 4.75 1ul7A20 MET 19 HB2 0.00 -0.09 0.13 -0.04 2.15 2.14 1ul7A20 MET 19 HB3 0.00 0.08 -0.09 -0.04 2.03 1.98 1ul7A20 MET 19 HG2 0.00 -0.07 -0.07 -0.04 2.63 2.45 1ul7A20 MET 19 HG3 0.00 0.10 -0.18 -0.04 2.56 2.45 1ul7A20 MET 19 HE3 0.01 -0.02 -0.21 -0.04 2.10 1.84 1ul7A20 ASP 20 H 0.00 0.11 0.13 -0.55 8.40 8.10 1ul7A20 ASP 20 HA -0.01 0.15 0.41 -0.75 4.63 4.43 1ul7A20 ASP 20 HB2 0.01 0.00 0.13 -0.04 2.71 2.81 1ul7A20 ASP 20 HB3 0.01 -0.12 0.05 -0.04 2.70 2.60 1ul7A20 PRO 21 HA -0.01 0.15 0.44 -0.51 4.44 4.51 1ul7A20 PRO 21 HB2 -0.19 0.08 -0.04 -0.04 2.28 2.09 1ul7A20 PRO 21 HB3 -0.11 0.08 0.00 -0.04 2.02 1.94 1ul7A20 PRO 21 HG2 -0.09 -0.04 0.13 -0.04 2.03 1.99 1ul7A20 PRO 21 HG3 -0.14 0.11 0.06 -0.04 2.03 2.01 1ul7A20 PRO 21 HD2 -0.02 0.08 0.24 -0.04 3.68 3.94 1ul7A20 PRO 21 HD3 -0.04 0.23 0.18 -0.04 3.65 3.97 1ul7A20 SER 22 H 0.05 0.18 -0.01 -0.55 8.46 8.14 1ul7A20 SER 22 HA 0.29 0.09 0.32 -0.75 4.49 4.43 1ul7A20 SER 22 HB2 0.07 -0.05 0.05 -0.04 3.95 3.98 1ul7A20 SER 22 HB3 0.08 0.07 -0.05 -0.04 3.93 3.99 1ul7A20 ASP 23 H 0.04 0.05 -0.75 -0.55 8.40 7.19 1ul7A20 ASP 23 HA 0.02 0.08 0.44 -0.75 4.63 4.42 1ul7A20 ASP 23 HB2 0.02 -0.07 0.00 -0.04 2.71 2.62 1ul7A20 ASP 23 HB3 0.01 0.15 -0.03 -0.04 2.70 2.79 1ul7A20 MET 24 H 0.03 0.27 -0.11 -0.55 8.47 8.11 1ul7A20 MET 24 HA 0.01 0.01 0.30 -0.75 4.52 4.08 1ul7A20 MET 24 HB2 0.03 0.11 0.18 -0.04 2.15 2.43 1ul7A20 MET 24 HB3 0.01 -0.03 -0.05 -0.04 2.03 1.92 1ul7A20 MET 24 HG2 0.01 0.08 0.06 -0.04 2.63 2.74 1ul7A20 MET 24 HG3 0.00 -0.04 -0.01 -0.04 2.56 2.47 1ul7A20 MET 24 HE3 0.01 -0.00 -0.36 -0.04 2.10 1.71 1ul7A20 MET 25 H 0.06 0.38 -0.25 -0.55 8.47 8.11 1ul7A20 MET 25 HA -0.01 -0.02 0.26 -0.75 4.52 3.99 1ul7A20 MET 25 HB2 0.02 0.17 0.05 -0.04 2.15 2.36 1ul7A20 MET 25 HB3 -0.04 -0.01 -0.06 -0.04 2.03 1.89 1ul7A20 MET 25 HG2 0.21 0.01 0.01 -0.04 2.63 2.81 1ul7A20 MET 25 HG3 0.05 0.04 0.02 -0.04 2.56 2.63 1ul7A20 MET 25 HE3 -0.12 0.01 -0.10 -0.04 2.10 1.85 1ul7A20 ARG 26 H -0.00 0.29 -0.33 -0.55 8.46 7.87 1ul7A20 ARG 26 HA -0.05 -0.02 0.33 -0.75 4.34 3.84 1ul7A20 ARG 26 HB2 -0.01 -0.00 0.16 -0.04 1.90 2.01 1ul7A20 ARG 26 HB3 -0.01 0.09 0.13 -0.04 1.80 1.97 1ul7A20 ARG 26 HG2 -0.02 -0.01 -0.11 -0.04 1.67 1.49 1ul7A20 ARG 26 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1ul7A20 ARG 26 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1ul7A20 ARG 26 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 1ul7A20 GLU 27 H -0.02 0.40 -0.15 -0.55 8.60 8.28 1ul7A20 GLU 27 HA -0.02 -0.00 0.38 -0.75 4.29 3.89 1ul7A20 GLU 27 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 1ul7A20 GLU 27 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 1ul7A20 GLU 27 HG2 0.00 -0.02 -0.20 -0.04 2.34 2.09 1ul7A20 GLU 27 HG3 -0.01 -0.04 -0.25 -0.04 2.34 2.01 1ul7A20 ILE 28 H -0.04 0.52 -0.05 -0.55 8.25 8.12 1ul7A20 ILE 28 HA -0.04 -0.02 0.25 -0.75 4.18 3.61 1ul7A20 ILE 28 HB -0.09 0.14 0.08 -0.04 1.89 1.98 1ul7A20 ILE 28 HG12 -0.08 -0.02 -0.08 -0.04 1.49 1.27 1ul7A20 ILE 28 HG13 -0.04 0.01 -0.06 -0.04 1.21 1.09 1ul7A20 ILE 28 HG23 -0.13 -0.03 -0.20 -0.04 0.93 0.53 1ul7A20 ILE 28 HD13 -0.05 -0.02 -0.26 -0.04 0.88 0.51 1ul7A20 ARG 29 H -0.17 0.55 -0.22 -0.55 8.46 8.07 1ul7A20 ARG 29 HA -0.68 -0.06 0.32 -0.75 4.34 3.17 1ul7A20 ARG 29 HB2 -0.22 0.14 0.09 -0.04 1.90 1.88 1ul7A20 ARG 29 HB3 -0.53 -0.04 -0.04 -0.04 1.80 1.15 1ul7A20 ARG 29 HG2 -0.55 -0.09 -0.06 -0.04 1.67 0.93 1ul7A20 ARG 29 HG3 -0.23 0.10 -0.01 -0.04 1.67 1.49 1ul7A20 ARG 29 HD2 -0.11 -0.01 -0.06 -0.04 3.22 3.00 1ul7A20 ARG 29 HD3 -0.09 -0.05 -0.09 -0.04 3.22 2.95 1ul7A20 LYS 30 H -0.11 0.58 -0.05 -0.55 8.42 8.29 1ul7A20 LYS 30 HA -0.04 -0.05 0.37 -0.75 4.32 3.85 1ul7A20 LYS 30 HB2 -0.03 0.02 0.14 -0.04 1.87 1.95 1ul7A20 LYS 30 HB3 -0.03 0.06 0.27 -0.04 1.79 2.05 1ul7A20 LYS 30 HG2 -0.00 0.00 -0.26 -0.04 1.46 1.16 1ul7A20 LYS 30 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.38 1ul7A20 LYS 30 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 1ul7A20 LYS 30 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1ul7A20 LYS 30 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1ul7A20 LYS 30 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1ul7A20 VAL 31 H -0.03 0.66 -0.04 -0.55 8.24 8.28 1ul7A20 VAL 31 HA 0.02 -0.02 0.33 -0.75 4.13 3.71 1ul7A20 VAL 31 HB 0.01 0.07 0.02 -0.04 2.12 2.18 1ul7A20 VAL 31 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.75 1ul7A20 VAL 31 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 1ul7A20 LEU 32 H -0.02 0.58 -0.14 -0.55 8.37 8.24 1ul7A20 LEU 32 HA 0.12 -0.07 0.26 -0.75 4.35 3.90 1ul7A20 LEU 32 HB2 -0.14 0.27 0.13 -0.04 1.64 1.86 1ul7A20 LEU 32 HB3 0.20 -0.05 -0.17 -0.04 1.64 1.58 1ul7A20 LEU 32 HG -0.02 0.18 -0.01 -0.04 1.64 1.75 1ul7A20 LEU 32 HD13 -0.18 -0.05 -0.24 -0.04 0.93 0.43 1ul7A20 LEU 32 HD23 0.08 -0.04 -0.09 -0.04 0.89 0.80 1ul7A20 GLY 33 H 0.06 0.55 -0.25 -0.55 8.43 8.25 1ul7A20 GLY 33 HA2 0.15 0.02 0.40 -0.51 4.01 4.06 1ul7A20 GLY 33 HA3 0.10 0.04 0.35 -0.51 4.01 3.99 1ul7A20 ALA 34 H 0.05 0.44 -0.01 -0.55 8.40 8.34 1ul7A20 ALA 34 HA 0.05 -0.04 0.42 -0.75 4.34 4.01 1ul7A20 ALA 34 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 1ul7A20 ASN 35 H 0.09 0.45 -0.28 -0.55 8.53 8.24 1ul7A20 ASN 35 HA 0.11 0.07 0.63 -0.75 4.76 4.82 1ul7A20 ASN 35 HB2 0.16 0.05 0.06 -0.04 2.88 3.12 1ul7A20 ASN 35 HB3 0.18 -0.09 0.15 -0.04 2.79 2.99 1ul7A20 ASN 35 HD21 0.09 0.08 -0.19 -0.04 7.03 6.97 1ul7A20 ASN 35 HD22 0.05 -0.01 -0.10 -0.04 7.74 7.63 1ul7A20 ASN 36 H 0.09 0.53 -0.67 -0.55 8.53 7.93 1ul7A20 ASN 36 HA 0.06 0.06 0.37 -0.75 4.76 4.51 1ul7A20 ASN 36 HB2 0.06 -0.01 -0.19 -0.04 2.88 2.70 1ul7A20 ASN 36 HB3 0.01 -0.09 0.24 -0.04 2.79 2.91 1ul7A20 ASN 36 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 1ul7A20 ASN 36 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 1ul7A20 CYS 37 H 0.14 0.55 -0.34 -0.55 8.50 8.30 1ul7A20 CYS 37 HA 0.13 0.22 0.81 -0.75 4.58 4.98 1ul7A20 CYS 37 HB2 0.17 -0.10 -0.02 -0.04 2.97 2.98 1ul7A20 CYS 37 HB3 0.10 -0.15 -0.00 -0.04 2.97 2.87 1ul7A20 ASP 38 H -0.00 0.43 0.32 -0.55 8.40 8.60 1ul7A20 ASP 38 HA -0.19 0.14 0.96 -0.75 4.63 4.79 1ul7A20 ASP 38 HB2 -0.05 -0.01 0.17 -0.04 2.71 2.78 1ul7A20 ASP 38 HB3 -0.11 0.03 -0.01 -0.04 2.70 2.57 1ul7A20 TYR 39 H -0.74 0.16 0.12 -0.55 8.29 7.28 1ul7A20 TYR 39 HA -0.08 0.40 0.70 -0.75 4.56 4.83 1ul7A20 TYR 39 HB2 -0.06 -0.08 -0.07 -0.04 3.06 2.81 1ul7A20 TYR 39 HB3 -0.10 0.01 -0.15 -0.04 2.98 2.69 1ul7A20 TYR 39 HD2 -0.04 -0.04 -0.23 -0.04 7.15 6.79 1ul7A20 TYR 39 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.79 1ul7A20 GLU 40 H 0.12 -0.08 0.16 -0.55 8.60 8.26 1ul7A20 GLU 40 HA -0.00 0.15 0.72 -0.75 4.29 4.40 1ul7A20 GLU 40 HB2 -0.03 0.16 -0.24 -0.04 2.09 1.94 1ul7A20 GLU 40 HB3 0.04 -0.09 0.02 -0.04 1.99 1.91 1ul7A20 GLU 40 HG2 -0.11 -0.00 -0.10 -0.04 2.34 2.09 1ul7A20 GLU 40 HG3 -0.04 0.04 -0.16 -0.04 2.34 2.14 1ul7A20 GLN 41 H 0.01 0.19 0.09 -0.55 8.47 8.21 1ul7A20 GLN 41 HA 0.01 0.10 0.58 -0.75 4.36 4.29 1ul7A20 GLN 41 HB2 0.00 -0.04 0.13 -0.04 2.15 2.20 1ul7A20 GLN 41 HB3 -0.01 0.02 0.19 -0.04 2.02 2.18 1ul7A20 GLN 41 HG2 -0.03 0.01 -0.01 -0.04 2.40 2.33 1ul7A20 GLN 41 HG3 -0.03 -0.03 -0.01 -0.04 2.39 2.28 1ul7A20 GLN 41 HE21 -0.09 -0.02 -0.06 -0.04 6.97 6.76 1ul7A20 GLN 41 HE22 -0.06 -0.15 -0.43 -0.04 7.69 7.01 1ul7A20 ARG 42 H 0.02 0.45 0.42 -0.55 8.46 8.80 1ul7A20 ARG 42 HA 0.01 0.12 0.61 -0.75 4.34 4.32 1ul7A20 ARG 42 HB2 0.05 0.02 -0.02 -0.04 1.90 1.91 1ul7A20 ARG 42 HB3 0.05 -0.04 -0.05 -0.04 1.80 1.72 1ul7A20 ARG 42 HG2 0.06 0.00 -0.21 -0.04 1.67 1.47 1ul7A20 ARG 42 HG3 0.18 -0.04 -0.18 -0.04 1.67 1.58 1ul7A20 ARG 42 HD2 0.09 -0.03 -0.09 -0.04 3.22 3.15 1ul7A20 ARG 42 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 1ul7A20 GLU 43 H 0.03 0.16 0.19 -0.55 8.60 8.43 1ul7A20 GLU 43 HA 0.02 0.29 0.84 -0.75 4.29 4.69 1ul7A20 GLU 43 HB2 0.06 -0.09 0.04 -0.04 2.09 2.06 1ul7A20 GLU 43 HB3 0.06 -0.08 0.17 -0.04 1.99 2.09 1ul7A20 GLU 43 HG2 0.05 -0.05 -0.16 -0.04 2.34 2.13 1ul7A20 GLU 43 HG3 0.06 0.01 -0.04 -0.04 2.34 2.33 1ul7A20 ARG 44 H 0.04 0.15 0.13 -0.55 8.46 8.24 1ul7A20 ARG 44 HA -0.11 0.13 0.38 -0.75 4.34 4.00 1ul7A20 ARG 44 HB2 0.05 0.04 0.14 -0.04 1.90 2.08 1ul7A20 ARG 44 HB3 0.20 -0.06 0.11 -0.04 1.80 2.01 1ul7A20 ARG 44 HG2 0.30 -0.00 -0.02 -0.04 1.67 1.91 1ul7A20 ARG 44 HG3 -0.43 0.02 -0.16 -0.04 1.67 1.06 1ul7A20 ARG 44 HD2 -0.09 0.02 0.07 -0.04 3.22 3.18 1ul7A20 ARG 44 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 1ul7A20 PHE 45 H 0.16 0.00 -0.25 -0.55 8.34 7.70 1ul7A20 PHE 45 HA -0.01 0.26 0.78 -0.75 4.62 4.90 1ul7A20 PHE 45 HB2 0.00 -0.02 0.08 -0.04 3.15 3.17 1ul7A20 PHE 45 HB3 -0.01 -0.09 0.28 -0.04 3.06 3.20 1ul7A20 PHE 45 HD2 -0.01 -0.07 -0.09 -0.04 7.28 7.07 1ul7A20 PHE 45 HE2 -0.00 -0.04 -0.06 -0.04 7.38 7.23 1ul7A20 PHE 45 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 1ul7A20 LEU 46 H 0.02 0.39 -0.25 -0.55 8.37 7.99 1ul7A20 LEU 46 HA 0.02 0.39 0.99 -0.75 4.35 4.99 1ul7A20 LEU 46 HB2 0.06 -0.00 -0.14 -0.04 1.64 1.52 1ul7A20 LEU 46 HB3 0.04 -0.26 0.12 -0.04 1.64 1.51 1ul7A20 LEU 46 HG 0.02 0.09 -0.09 -0.04 1.64 1.61 1ul7A20 LEU 46 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 1ul7A20 LEU 46 HD23 0.07 0.00 -0.10 -0.04 0.89 0.82 1ul7A20 LEU 47 H -0.04 0.37 0.32 -0.55 8.37 8.48 1ul7A20 LEU 47 HA 0.03 0.41 1.15 -0.75 4.35 5.18 1ul7A20 LEU 47 HB2 -0.08 0.01 0.05 -0.04 1.64 1.58 1ul7A20 LEU 47 HB3 0.01 -0.08 0.03 -0.04 1.64 1.55 1ul7A20 LEU 47 HG -0.04 -0.06 -0.38 -0.04 1.64 1.12 1ul7A20 LEU 47 HD13 -0.11 0.01 -0.11 -0.04 0.93 0.67 1ul7A20 LEU 47 HD23 0.01 0.05 -0.16 -0.04 0.89 0.75 1ul7A20 PHE 48 H 0.11 0.24 0.31 -0.55 8.34 8.45 1ul7A20 PHE 48 HA -0.15 0.14 0.97 -0.75 4.62 4.83 1ul7A20 PHE 48 HB2 -0.06 -0.05 -0.03 -0.04 3.15 2.97 1ul7A20 PHE 48 HB3 -0.08 -0.01 0.15 -0.04 3.06 3.08 1ul7A20 PHE 48 HD2 -0.09 0.00 -0.20 -0.04 7.28 6.95 1ul7A20 PHE 48 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.20 1ul7A20 PHE 48 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.15 1ul7A20 CYS 49 H -0.62 0.41 0.24 -0.55 8.50 7.98 1ul7A20 CYS 49 HA -0.28 0.18 0.52 -0.75 4.58 4.25 1ul7A20 CYS 49 HB2 -2.44 0.03 0.10 -0.04 2.97 0.62 1ul7A20 CYS 49 HB3 -1.04 -0.05 0.03 -0.04 2.97 1.88 1ul7A20 VAL 50 H -0.33 0.09 0.23 -0.55 8.24 7.69 1ul7A20 VAL 50 HA -0.14 0.19 0.86 -0.75 4.13 4.29 1ul7A20 VAL 50 HB -0.02 -0.01 0.14 -0.04 2.12 2.20 1ul7A20 VAL 50 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.87 1ul7A20 VAL 50 HG23 0.18 0.05 -0.11 -0.04 0.95 1.02 1ul7A20 HIS 51 H 0.25 0.75 0.37 -0.55 8.41 9.22 1ul7A20 HIS 51 HA 0.12 0.20 0.81 -0.75 4.63 5.01 1ul7A20 HIS 51 HB2 0.46 0.03 -0.19 -0.04 3.26 3.52 1ul7A20 HIS 51 HB3 0.50 -0.01 -0.06 -0.04 3.20 3.59 1ul7A20 HIS 51 HD2 0.17 0.23 0.04 -0.04 6.97 7.37 1ul7A20 HIS 51 HE1 0.07 -0.05 0.11 -0.04 7.75 7.85 1ul7A20 GLY 52 H -0.56 0.15 0.18 -0.55 8.43 7.65 1ul7A20 GLY 52 HA2 0.12 0.18 0.88 -0.51 4.01 4.68 1ul7A20 GLY 52 HA3 0.00 0.02 0.25 -0.51 4.01 3.77 1ul7A20 ASP 53 H 0.05 0.08 0.14 -0.55 8.40 8.11 1ul7A20 ASP 53 HA 0.30 0.04 0.33 -0.75 4.63 4.54 1ul7A20 ASP 53 HB2 0.30 -0.06 -0.18 -0.04 2.71 2.73 1ul7A20 ASP 53 HB3 0.16 0.16 0.10 -0.04 2.70 3.08 1ul7A20 GLY 54 H 0.10 0.05 -0.34 -0.55 8.43 7.69 1ul7A20 GLY 54 HA2 0.12 0.00 0.25 -0.51 4.01 3.87 1ul7A20 GLY 54 HA3 0.12 0.13 0.71 -0.51 4.01 4.45 1ul7A20 HIS 55 H 0.19 0.18 0.05 -0.55 8.41 8.29 1ul7A20 HIS 55 HA 0.02 0.20 0.75 -0.75 4.63 4.85 1ul7A20 HIS 55 HB2 0.03 0.05 0.07 -0.04 3.26 3.37 1ul7A20 HIS 55 HB3 0.03 -0.16 0.05 -0.04 3.20 3.08 1ul7A20 HIS 55 HD2 0.02 -0.01 -0.27 -0.04 6.97 6.67 1ul7A20 HIS 55 HE1 0.01 0.02 0.00 -0.04 7.75 7.75 1ul7A20 ALA 56 H 0.00 0.15 0.15 -0.55 8.40 8.15 1ul7A20 ALA 56 HA 0.04 0.18 0.46 -0.75 4.34 4.27 1ul7A20 ALA 56 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1ul7A20 GLU 57 H 0.08 0.07 0.02 -0.55 8.60 8.23 1ul7A20 GLU 57 HA 0.06 0.10 0.36 -0.75 4.29 4.05 1ul7A20 GLU 57 HB2 0.06 0.05 0.12 -0.04 2.09 2.28 1ul7A20 GLU 57 HB3 0.07 -0.02 0.13 -0.04 1.99 2.13 1ul7A20 GLU 57 HG2 0.14 -0.13 -0.10 -0.04 2.34 2.21 1ul7A20 GLU 57 HG3 0.07 0.05 -0.32 -0.04 2.34 2.10 1ul7A20 ASN 58 H 0.11 0.00 -1.28 -0.55 8.53 6.81 1ul7A20 ASN 58 HA 0.08 0.15 0.86 -0.75 4.76 5.10 1ul7A20 ASN 58 HB2 0.10 -0.00 0.04 -0.04 2.88 2.98 1ul7A20 ASN 58 HB3 0.08 -0.02 0.15 -0.04 2.79 2.95 1ul7A20 ASN 58 HD21 0.03 -0.00 -0.06 -0.04 7.03 6.96 1ul7A20 ASN 58 HD22 0.05 -0.03 0.01 -0.04 7.74 7.73 1ul7A20 LEU 59 H 0.09 0.24 -0.19 -0.55 8.37 7.96 1ul7A20 LEU 59 HA 0.14 0.15 0.72 -0.75 4.35 4.60 1ul7A20 LEU 59 HB2 0.08 0.14 0.19 -0.04 1.64 2.01 1ul7A20 LEU 59 HB3 0.10 -0.10 0.04 -0.04 1.64 1.63 1ul7A20 LEU 59 HG 0.13 0.25 0.02 -0.04 1.64 2.00 1ul7A20 LEU 59 HD13 0.05 -0.05 -0.19 -0.04 0.93 0.70 1ul7A20 LEU 59 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.81 1ul7A20 VAL 60 H 0.25 0.74 0.39 -0.55 8.24 9.07 1ul7A20 VAL 60 HA 0.24 0.07 0.63 -0.75 4.13 4.31 1ul7A20 VAL 60 HB 0.45 -0.03 -0.00 -0.04 2.12 2.50 1ul7A20 VAL 60 HG13 0.42 -0.01 -0.20 -0.04 0.97 1.13 1ul7A20 VAL 60 HG23 0.18 0.01 -0.31 -0.04 0.95 0.78 1ul7A20 GLN 61 H 0.25 0.19 0.06 -0.55 8.47 8.43 1ul7A20 GLN 61 HA -0.05 0.28 0.95 -0.75 4.36 4.78 1ul7A20 GLN 61 HB2 0.13 -0.18 0.15 -0.04 2.15 2.21 1ul7A20 GLN 61 HB3 -0.13 0.11 0.03 -0.04 2.02 1.98 1ul7A20 GLN 61 HG2 0.28 0.11 -0.04 -0.04 2.40 2.71 1ul7A20 GLN 61 HG3 0.17 -0.06 -0.73 -0.04 2.39 1.72 1ul7A20 GLN 61 HE21 0.12 0.02 -0.14 -0.04 6.97 6.93 1ul7A20 GLN 61 HE22 0.10 -0.01 -0.07 -0.04 7.69 7.66 1ul7A20 TRP 62 H -0.53 0.31 0.10 -0.55 7.97 7.31 1ul7A20 TRP 62 HA -0.19 0.21 1.07 -0.75 4.62 4.95 1ul7A20 TRP 62 HB2 0.20 0.05 0.20 -0.04 3.23 3.63 1ul7A20 TRP 62 HB3 0.33 -0.04 -0.06 -0.04 3.23 3.41 1ul7A20 TRP 62 HD1 -0.13 0.19 -0.11 -0.04 7.22 7.13 1ul7A20 TRP 62 HE1 -0.04 -0.00 -0.10 -0.04 10.20 10.02 1ul7A20 TRP 62 HE3 0.10 -0.12 -0.41 -0.04 7.59 7.13 1ul7A20 TRP 62 HZ2 0.02 0.03 -0.12 -0.04 7.44 7.32 1ul7A20 TRP 62 HZ3 0.12 0.04 -0.17 -0.04 7.13 7.08 1ul7A20 TRP 62 HH2 0.06 0.03 -0.16 -0.04 7.19 7.07 1ul7A20 GLU 63 H -0.05 0.12 0.29 -0.55 8.60 8.42 1ul7A20 GLU 63 HA -0.32 0.31 1.02 -0.75 4.29 4.54 1ul7A20 GLU 63 HB2 -0.08 -0.10 0.04 -0.04 2.09 1.91 1ul7A20 GLU 63 HB3 -0.08 -0.01 0.14 -0.04 1.99 2.01 1ul7A20 GLU 63 HG2 -0.33 0.04 -0.10 -0.04 2.34 1.91 1ul7A20 GLU 63 HG3 -0.09 -0.02 -0.02 -0.04 2.34 2.16 1ul7A20 MET 64 H -0.14 0.32 0.30 -0.55 8.47 8.40 1ul7A20 MET 64 HA -0.34 0.47 0.85 -0.75 4.52 4.75 1ul7A20 MET 64 HB2 -0.17 -0.10 0.10 -0.04 2.15 1.94 1ul7A20 MET 64 HB3 -0.24 0.00 0.01 -0.04 2.03 1.76 1ul7A20 MET 64 HG2 -0.18 0.04 -0.84 -0.04 2.63 1.61 1ul7A20 MET 64 HG3 -0.14 -0.05 -0.16 -0.04 2.56 2.18 1ul7A20 MET 64 HE3 -0.06 -0.02 -0.10 -0.04 2.10 1.88 1ul7A20 GLU 65 H -0.21 0.20 0.21 -0.55 8.60 8.25 1ul7A20 GLU 65 HA 0.00 0.51 1.17 -0.75 4.29 5.22 1ul7A20 GLU 65 HB2 0.01 -0.04 -0.02 -0.04 2.09 2.00 1ul7A20 GLU 65 HB3 -0.03 -0.08 0.05 -0.04 1.99 1.88 1ul7A20 GLU 65 HG2 0.06 -0.05 -0.14 -0.04 2.34 2.17 1ul7A20 GLU 65 HG3 0.02 0.03 -0.46 -0.04 2.34 1.89 1ul7A20 VAL 66 H 0.05 0.33 0.23 -0.55 8.24 8.31 1ul7A20 VAL 66 HA -0.02 0.28 1.01 -0.75 4.13 4.64 1ul7A20 VAL 66 HB 0.01 -0.06 0.16 -0.04 2.12 2.19 1ul7A20 VAL 66 HG13 -0.03 0.07 -0.03 -0.04 0.97 0.94 1ul7A20 VAL 66 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.79 1ul7A20 CYS 67 H -0.02 0.26 0.18 -0.55 8.50 8.38 1ul7A20 CYS 67 HA -0.09 0.18 0.80 -0.75 4.58 4.71 1ul7A20 CYS 67 HB2 0.01 -0.01 -0.27 -0.04 2.97 2.65 1ul7A20 CYS 67 HB3 0.03 0.01 -0.16 -0.04 2.97 2.81 1ul7A20 LYS 68 H -0.03 0.16 0.07 -0.55 8.42 8.06 1ul7A20 LYS 68 HA -0.01 0.17 0.66 -0.75 4.32 4.38 1ul7A20 LYS 68 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.89 1ul7A20 LYS 68 HB3 -0.01 0.12 -0.09 -0.04 1.79 1.77 1ul7A20 LYS 68 HG2 -0.03 0.06 -0.14 -0.04 1.46 1.32 1ul7A20 LYS 68 HG3 -0.05 -0.09 -0.16 -0.04 1.46 1.12 1ul7A20 LYS 68 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 1ul7A20 LYS 68 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1ul7A20 LYS 68 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.92 1ul7A20 LYS 68 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.89 1ul7A20 LEU 69 H 0.01 0.53 0.20 -0.55 8.37 8.56 1ul7A20 LEU 69 HA 0.03 0.08 0.35 -0.75 4.35 4.06 1ul7A20 LEU 69 HB2 0.02 -0.26 0.04 -0.04 1.64 1.40 1ul7A20 LEU 69 HB3 0.03 -0.09 0.07 -0.04 1.64 1.61 1ul7A20 LEU 69 HG 0.03 0.17 0.19 -0.04 1.64 1.99 1ul7A20 LEU 69 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.80 1ul7A20 LEU 69 HD23 0.06 0.00 -0.00 -0.04 0.89 0.91 1ul7A20 PRO 70 HA 0.01 0.17 0.45 -0.51 4.44 4.56 1ul7A20 PRO 70 HB2 0.02 0.07 0.01 -0.04 2.28 2.33 1ul7A20 PRO 70 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 1ul7A20 PRO 70 HG2 0.03 -0.10 0.17 -0.04 2.03 2.09 1ul7A20 PRO 70 HG3 0.03 0.08 0.10 -0.04 2.03 2.21 1ul7A20 PRO 70 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 1ul7A20 PRO 70 HD3 0.04 0.21 0.19 -0.04 3.65 4.05 1ul7A20 ARG 71 H 0.02 0.06 0.03 -0.55 8.46 8.02 1ul7A20 ARG 71 HA 0.01 0.23 0.65 -0.75 4.34 4.48 1ul7A20 ARG 71 HB2 0.02 -0.00 0.08 -0.04 1.90 1.95 1ul7A20 ARG 71 HB3 0.02 -0.08 0.11 -0.04 1.80 1.81 1ul7A20 ARG 71 HG2 0.01 0.00 -0.03 -0.04 1.67 1.61 1ul7A20 ARG 71 HG3 0.01 0.06 -0.09 -0.04 1.67 1.60 1ul7A20 ARG 71 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1ul7A20 ARG 71 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1ul7A20 LEU 72 H 0.02 0.01 0.00 -0.55 8.37 7.86 1ul7A20 LEU 72 HA 0.01 0.12 0.28 -0.75 4.35 4.01 1ul7A20 LEU 72 HB2 0.02 -0.12 0.05 -0.04 1.64 1.55 1ul7A20 LEU 72 HB3 0.02 0.06 -0.07 -0.04 1.64 1.60 1ul7A20 LEU 72 HG 0.02 -0.05 0.02 -0.04 1.64 1.60 1ul7A20 LEU 72 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 1ul7A20 LEU 72 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 1ul7A20 SER 73 H 0.01 -0.11 -1.03 -0.55 8.46 6.79 1ul7A20 SER 73 HA 0.01 0.28 0.17 -0.75 4.49 4.19 1ul7A20 SER 73 HB2 0.01 0.11 -0.39 -0.04 3.95 3.63 1ul7A20 SER 73 HB3 0.00 -0.08 0.19 -0.04 3.93 4.00 1ul7A20 LEU 74 H 0.01 -0.02 -0.17 -0.55 8.37 7.64 1ul7A20 LEU 74 HA 0.00 0.18 0.72 -0.75 4.35 4.50 1ul7A20 LEU 74 HB2 0.01 -0.13 -0.22 -0.04 1.64 1.26 1ul7A20 LEU 74 HB3 0.01 0.09 -0.10 -0.04 1.64 1.60 1ul7A20 LEU 74 HG 0.00 0.30 -0.26 -0.04 1.64 1.64 1ul7A20 LEU 74 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.74 1ul7A20 LEU 74 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1ul7A20 ASN 75 H -0.00 0.32 0.18 -0.55 8.53 8.48 1ul7A20 ASN 75 HA -0.01 0.20 0.77 -0.75 4.76 4.97 1ul7A20 ASN 75 HB2 -0.00 0.00 0.15 -0.04 2.88 2.98 1ul7A20 ASN 75 HB3 -0.02 -0.07 0.00 -0.04 2.79 2.66 1ul7A20 ASN 75 HD21 -0.04 -0.08 -0.08 -0.04 7.03 6.79 1ul7A20 ASN 75 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.58 1ul7A20 GLY 76 H 0.01 0.27 0.33 -0.55 8.43 8.49 1ul7A20 GLY 76 HA2 0.03 0.18 1.00 -0.51 4.01 4.71 1ul7A20 GLY 76 HA3 0.04 0.04 0.42 -0.51 4.01 3.99 1ul7A20 VAL 77 H 0.09 0.29 0.21 -0.55 8.24 8.29 1ul7A20 VAL 77 HA -0.05 0.17 0.96 -0.75 4.13 4.45 1ul7A20 VAL 77 HB 0.25 0.01 0.07 -0.04 2.12 2.41 1ul7A20 VAL 77 HG13 -0.42 0.04 -0.10 -0.04 0.97 0.45 1ul7A20 VAL 77 HG23 0.02 0.03 -0.22 -0.04 0.95 0.74 1ul7A20 ARG 78 H -0.17 0.44 0.30 -0.55 8.46 8.48 1ul7A20 ARG 78 HA -0.18 0.11 0.68 -0.75 4.34 4.21 1ul7A20 ARG 78 HB2 -0.13 0.24 0.18 -0.04 1.90 2.15 1ul7A20 ARG 78 HB3 -0.31 -0.24 0.07 -0.04 1.80 1.28 1ul7A20 ARG 78 HG2 -0.36 -0.01 -0.05 -0.04 1.67 1.20 1ul7A20 ARG 78 HG3 -1.46 -0.07 0.05 -0.04 1.67 0.15 1ul7A20 ARG 78 HD2 0.50 -0.01 -0.01 -0.04 3.22 3.67 1ul7A20 ARG 78 HD3 0.04 0.03 -0.05 -0.04 3.22 3.20 1ul7A20 PHE 79 H -0.88 0.15 0.13 -0.55 8.34 7.18 1ul7A20 PHE 79 HA -0.13 0.40 0.95 -0.75 4.62 5.09 1ul7A20 PHE 79 HB2 -0.30 -0.05 0.13 -0.04 3.15 2.89 1ul7A20 PHE 79 HB3 -0.04 0.03 0.00 -0.04 3.06 3.01 1ul7A20 PHE 79 HD2 -0.25 -0.04 -0.16 -0.04 7.28 6.80 1ul7A20 PHE 79 HE2 -0.11 0.01 -0.06 -0.04 7.38 7.19 1ul7A20 PHE 79 HZ -0.06 -0.01 -0.10 -0.04 7.32 7.12 1ul7A20 LYS 80 H -0.02 0.31 0.21 -0.55 8.42 8.37 1ul7A20 LYS 80 HA 0.38 0.19 0.93 -0.75 4.32 5.07 1ul7A20 LYS 80 HB2 0.20 0.01 -0.02 -0.04 1.87 2.02 1ul7A20 LYS 80 HB3 0.00 -0.18 0.15 -0.04 1.79 1.71 1ul7A20 LYS 80 HG2 0.03 -0.00 -0.10 -0.04 1.46 1.35 1ul7A20 LYS 80 HG3 -0.04 0.08 -0.40 -0.04 1.46 1.07 1ul7A20 LYS 80 HD2 0.06 -0.05 0.08 -0.04 1.69 1.74 1ul7A20 LYS 80 HD3 0.30 -0.03 -0.03 -0.04 1.68 1.89 1ul7A20 LYS 80 HE2 -0.10 -0.02 -0.08 -0.04 2.99 2.75 1ul7A20 LYS 80 HE3 -0.43 0.16 -0.04 -0.04 2.99 2.65 1ul7A20 ARG 81 H -0.05 0.17 0.14 -0.55 8.46 8.17 1ul7A20 ARG 81 HA -0.69 0.17 0.90 -0.75 4.34 3.97 1ul7A20 ARG 81 HB2 -0.97 -0.03 0.05 -0.04 1.90 0.91 1ul7A20 ARG 81 HB3 -0.33 -0.01 0.19 -0.04 1.80 1.61 1ul7A20 ARG 81 HG2 -1.22 0.06 0.00 -0.04 1.67 0.47 1ul7A20 ARG 81 HG3 -0.61 -0.09 -0.04 -0.04 1.67 0.89 1ul7A20 ARG 81 HD2 -0.19 0.04 -0.65 -0.04 3.22 2.38 1ul7A20 ARG 81 HD3 -0.10 0.28 -0.20 -0.04 3.22 3.16 1ul7A20 ILE 82 H -0.09 0.50 0.35 -0.55 8.25 8.45 1ul7A20 ILE 82 HA -0.03 0.10 0.81 -0.75 4.18 4.31 1ul7A20 ILE 82 HB 0.00 0.08 0.20 -0.04 1.89 2.14 1ul7A20 ILE 82 HG12 -0.11 -0.03 -0.14 -0.04 1.49 1.16 1ul7A20 ILE 82 HG13 -0.16 -0.03 -0.14 -0.04 1.21 0.84 1ul7A20 ILE 82 HG23 0.19 -0.02 -0.07 -0.04 0.93 0.99 1ul7A20 ILE 82 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 1ul7A20 SER 83 H 0.06 0.24 0.34 -0.55 8.46 8.56 1ul7A20 SER 83 HA 0.06 0.21 0.89 -0.75 4.49 4.90 1ul7A20 SER 83 HB2 0.13 -0.02 0.01 -0.04 3.95 4.02 1ul7A20 SER 83 HB3 0.14 -0.07 0.08 -0.04 3.93 4.05 1ul7A20 GLY 84 H 0.09 0.13 0.12 -0.55 8.43 8.23 1ul7A20 GLY 84 HA2 0.10 -0.04 0.34 -0.51 4.01 3.90 1ul7A20 GLY 84 HA3 0.15 0.06 0.27 -0.51 4.01 3.98 1ul7A20 THR 85 H 0.08 0.08 0.09 -0.55 8.28 7.98 1ul7A20 THR 85 HA 0.06 0.15 0.32 -0.75 4.39 4.16 1ul7A20 THR 85 HB 0.05 0.09 0.13 -0.04 4.32 4.55 1ul7A20 THR 85 HG23 0.05 -0.03 -0.06 -0.04 1.22 1.14 1ul7A20 SER 86 H 0.07 0.16 0.13 -0.55 8.46 8.27 1ul7A20 SER 86 HA 0.19 0.14 0.34 -0.75 4.49 4.41 1ul7A20 SER 86 HB2 0.10 0.06 0.01 -0.04 3.95 4.08 1ul7A20 SER 86 HB3 0.09 0.08 0.14 -0.04 3.93 4.20 1ul7A20 ILE 87 H 0.06 0.07 -0.15 -0.55 8.25 7.68 1ul7A20 ILE 87 HA 0.02 0.07 0.33 -0.75 4.18 3.85 1ul7A20 ILE 87 HB 0.03 -0.11 0.08 -0.04 1.89 1.86 1ul7A20 ILE 87 HG12 0.01 0.06 0.03 -0.04 1.49 1.56 1ul7A20 ILE 87 HG13 0.03 -0.07 0.07 -0.04 1.21 1.21 1ul7A20 ILE 87 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1ul7A20 ILE 87 HD13 0.02 0.02 0.02 -0.04 0.88 0.89 1ul7A20 ALA 88 H 0.06 0.02 -0.18 -0.55 8.40 7.75 1ul7A20 ALA 88 HA 0.02 0.02 0.32 -0.75 4.34 3.95 1ul7A20 ALA 88 HB3 0.09 0.02 0.00 -0.04 1.41 1.47 1ul7A20 PHE 89 H 0.19 0.68 -0.39 -0.55 8.34 8.27 1ul7A20 PHE 89 HA -0.05 -0.05 0.27 -0.75 4.62 4.04 1ul7A20 PHE 89 HB2 0.04 0.20 -0.01 -0.04 3.15 3.34 1ul7A20 PHE 89 HB3 0.00 0.13 0.14 -0.04 3.06 3.30 1ul7A20 PHE 89 HD2 0.02 -0.02 -0.03 -0.04 7.28 7.20 1ul7A20 PHE 89 HE2 0.10 0.00 -0.10 -0.04 7.38 7.34 1ul7A20 PHE 89 HZ 0.06 -0.02 -0.35 -0.04 7.32 6.97 1ul7A20 LYS 90 H -0.01 0.66 -0.02 -0.55 8.42 8.50 1ul7A20 LYS 90 HA -0.54 -0.03 0.40 -0.75 4.32 3.40 1ul7A20 LYS 90 HB2 -0.11 -0.02 0.09 -0.04 1.87 1.79 1ul7A20 LYS 90 HB3 -0.08 0.09 0.18 -0.04 1.79 1.94 1ul7A20 LYS 90 HG2 -0.15 0.01 -0.30 -0.04 1.46 0.98 1ul7A20 LYS 90 HG3 -0.19 -0.03 -0.01 -0.04 1.46 1.18 1ul7A20 LYS 90 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.52 1ul7A20 LYS 90 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1ul7A20 LYS 90 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1ul7A20 LYS 90 HE3 -0.07 0.01 -0.06 -0.04 2.99 2.82 1ul7A20 ASN 91 H -0.11 0.67 -0.02 -0.55 8.53 8.52 1ul7A20 ASN 91 HA -0.12 -0.04 0.32 -0.75 4.76 4.17 1ul7A20 ASN 91 HB2 -0.06 0.20 0.20 -0.04 2.88 3.18 1ul7A20 ASN 91 HB3 -0.07 -0.01 0.02 -0.04 2.79 2.69 1ul7A20 ASN 91 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 1ul7A20 ASN 91 HD22 -0.05 0.01 0.01 -0.04 7.74 7.66 1ul7A20 ILE 92 H -0.19 0.47 -0.07 -0.55 8.25 7.91 1ul7A20 ILE 92 HA -0.26 -0.00 0.42 -0.75 4.18 3.58 1ul7A20 ILE 92 HB -0.20 -0.01 0.04 -0.04 1.89 1.67 1ul7A20 ILE 92 HG12 -0.41 -0.01 -0.13 -0.04 1.49 0.90 1ul7A20 ILE 92 HG13 -0.64 -0.04 -0.32 -0.04 1.21 0.17 1ul7A20 ILE 92 HG23 -0.48 0.04 -0.01 -0.04 0.93 0.44 1ul7A20 ILE 92 HD13 -0.46 -0.01 -0.01 -0.04 0.88 0.36 1ul7A20 ALA 93 H -0.59 0.59 -0.13 -0.55 8.40 7.72 1ul7A20 ALA 93 HA -0.77 -0.08 0.35 -0.75 4.34 3.09 1ul7A20 ALA 93 HB3 -0.85 0.04 0.13 -0.04 1.41 0.68 1ul7A20 SER 94 H -0.34 0.81 -0.19 -0.55 8.46 8.19 1ul7A20 SER 94 HA -0.24 -0.06 0.37 -0.75 4.49 3.80 1ul7A20 SER 94 HB2 -0.19 -0.02 0.07 -0.04 3.95 3.77 1ul7A20 SER 94 HB3 -0.17 0.19 0.10 -0.04 3.93 4.01 1ul7A20 LYS 95 H -0.22 0.43 -0.20 -0.55 8.42 7.88 1ul7A20 LYS 95 HA -0.09 -0.03 0.40 -0.75 4.32 3.85 1ul7A20 LYS 95 HB2 -0.18 0.15 0.18 -0.04 1.87 1.98 1ul7A20 LYS 95 HB3 -0.09 -0.07 0.05 -0.04 1.79 1.65 1ul7A20 LYS 95 HG2 -0.15 0.15 0.16 -0.04 1.46 1.58 1ul7A20 LYS 95 HG3 -0.16 -0.08 0.07 -0.04 1.46 1.25 1ul7A20 LYS 95 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.58 1ul7A20 LYS 95 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.59 1ul7A20 LYS 95 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.85 1ul7A20 LYS 95 HE3 -0.08 0.04 -0.02 -0.04 2.99 2.89 1ul7A20 ILE 96 H -0.17 0.45 -0.18 -0.55 8.25 7.80 1ul7A20 ILE 96 HA 0.04 0.02 0.40 -0.75 4.18 3.89 1ul7A20 ILE 96 HB 0.09 0.06 0.15 -0.04 1.89 2.15 1ul7A20 ILE 96 HG12 -0.12 0.10 -0.04 -0.04 1.49 1.39 1ul7A20 ILE 96 HG13 0.13 -0.03 -0.07 -0.04 1.21 1.20 1ul7A20 ILE 96 HG23 0.25 -0.02 -0.15 -0.04 0.93 0.98 1ul7A20 ILE 96 HD13 0.30 -0.01 -0.11 -0.04 0.88 1.02 1ul7A20 ALA 97 H -0.12 0.56 0.08 -0.55 8.40 8.37 1ul7A20 ALA 97 HA 0.01 -0.05 0.31 -0.75 4.34 3.86 1ul7A20 ALA 97 HB3 -0.26 -0.00 0.07 -0.04 1.41 1.18 1ul7A20 ASN 98 H -0.08 0.39 -0.56 -0.55 8.53 7.74 1ul7A20 ASN 98 HA -0.04 0.05 0.57 -0.75 4.76 4.60 1ul7A20 ASN 98 HB2 -0.06 -0.06 0.06 -0.04 2.88 2.77 1ul7A20 ASN 98 HB3 -0.05 0.07 0.15 -0.04 2.79 2.91 1ul7A20 ASN 98 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.93 1ul7A20 ASN 98 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.56 1ul7A20 GLU 99 H -0.03 0.54 0.13 -0.55 8.60 8.70 1ul7A20 GLU 99 HA -0.00 -0.08 0.31 -0.75 4.29 3.77 1ul7A20 GLU 99 HB2 0.01 0.10 0.23 -0.04 2.09 2.40 1ul7A20 GLU 99 HB3 0.02 -0.13 -0.02 -0.04 1.99 1.82 1ul7A20 GLU 99 HG2 -0.01 0.10 0.16 -0.04 2.34 2.55 1ul7A20 GLU 99 HG3 0.01 -0.10 -0.03 -0.04 2.34 2.19 1ul7A20 LEU 100 H 0.02 0.58 -0.81 -0.55 8.37 7.62 1ul7A20 LEU 100 HA 0.02 -0.13 0.33 -0.75 4.35 3.82 1ul7A20 LEU 100 HB2 0.04 0.27 0.03 -0.04 1.64 1.94 1ul7A20 LEU 100 HB3 0.03 -0.16 -0.11 -0.04 1.64 1.37 1ul7A20 LEU 100 HG 0.07 0.15 -0.18 -0.04 1.64 1.64 1ul7A20 LEU 100 HD13 0.17 -0.05 -0.24 -0.04 0.93 0.77 1ul7A20 LEU 100 HD23 0.03 -0.04 -0.15 -0.04 0.89 0.69 1ul7A20 LYS 101 H 0.01 0.12 0.17 -0.55 8.42 8.16 1ul7A20 LYS 101 HA 0.00 0.20 0.82 -0.75 4.32 4.59 1ul7A20 LYS 101 HB2 0.00 -0.04 0.23 -0.04 1.87 2.03 1ul7A20 LYS 101 HB3 0.00 -0.07 0.12 -0.04 1.79 1.81 1ul7A20 LYS 101 HG2 0.00 0.31 -0.09 -0.04 1.46 1.65 1ul7A20 LYS 101 HG3 0.00 -0.07 0.03 -0.04 1.46 1.38 1ul7A20 LYS 101 HD2 -0.00 -0.09 -0.00 -0.04 1.69 1.55 1ul7A20 LYS 101 HD3 -0.00 0.16 -0.09 -0.04 1.68 1.71 1ul7A20 LYS 101 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1ul7A20 LYS 101 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1ul7A20 LEU 102 H 0.01 0.39 -0.19 -0.55 8.37 8.02 1ul7A20 LEU 102 HA 0.00 0.19 0.55 -0.75 4.35 4.34 1ul7A20 LEU 102 HB2 0.01 0.07 -0.04 -0.04 1.64 1.64 1ul7A20 LEU 102 HB3 0.01 -0.07 -0.00 -0.04 1.64 1.54 1ul7A20 LEU 102 HG 0.01 -0.03 -0.33 -0.04 1.64 1.26 1ul7A20 LEU 102 HD13 0.02 0.01 -0.14 -0.04 0.93 0.79 1ul7A20 LEU 102 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76