============================================================================= 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 5.671 6.120 -22.603 -99.200 -91.000 TRP 11 1.040 6.365 1.141 -10.791 -99.200 -91.000 TRP6 11 1.020 5.560 -1.058 -10.502 -99.200 -91.000 TYR 39 0.840 -1.208 1.751 8.313 -99.200 -91.000 PHE 45 1.000 8.469 -6.678 0.236 -99.200 -91.000 PHE 48 1.000 -6.965 1.159 -1.494 -99.200 -91.000 HIS 51 0.900 -5.528 12.380 4.739 -99.200 -91.000 HIS 55 0.900 -17.060 19.062 1.969 -99.200 -91.000 TRP 62 1.040 -1.678 7.276 -1.942 -99.200 -91.000 TRP6 62 1.020 -3.062 8.420 -0.412 -99.200 -91.000 PHE 79 1.000 3.539 7.407 -4.354 -99.200 -91.000 PHE 89 1.000 -2.223 10.476 -7.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul7A17 GLY 1 HA2 -0.00 -0.07 0.14 -0.51 4.01 3.57 1ul7A17 GLY 1 HA3 0.00 -0.01 0.15 -0.51 4.01 3.64 1ul7A17 SER 2 H 0.00 0.06 0.08 -0.55 8.46 8.05 1ul7A17 SER 2 HA 0.00 0.08 0.60 -0.75 4.49 4.43 1ul7A17 SER 2 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 1ul7A17 SER 2 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 1ul7A17 SER 3 H 0.00 0.05 0.14 -0.55 8.46 8.10 1ul7A17 SER 3 HA 0.00 0.23 0.84 -0.75 4.49 4.81 1ul7A17 SER 3 HB2 0.00 0.09 0.00 -0.04 3.95 4.00 1ul7A17 SER 3 HB3 0.00 -0.12 0.09 -0.04 3.93 3.86 1ul7A17 GLY 4 H 0.01 0.05 0.05 -0.55 8.43 7.98 1ul7A17 GLY 4 HA2 0.00 0.17 0.49 -0.51 4.01 4.16 1ul7A17 GLY 4 HA3 0.00 0.00 0.36 -0.51 4.01 3.86 1ul7A17 SER 5 H 0.01 0.21 0.16 -0.55 8.46 8.29 1ul7A17 SER 5 HA 0.02 0.19 0.89 -0.75 4.49 4.83 1ul7A17 SER 5 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.88 1ul7A17 SER 5 HB3 0.02 0.06 -0.01 -0.04 3.93 3.96 1ul7A17 SER 6 H 0.03 0.21 0.08 -0.55 8.46 8.23 1ul7A17 SER 6 HA 0.02 0.07 0.84 -0.75 4.49 4.67 1ul7A17 SER 6 HB2 0.05 0.02 0.13 -0.04 3.95 4.12 1ul7A17 SER 6 HB3 0.05 0.09 -0.05 -0.04 3.93 3.98 1ul7A17 GLY 7 H 0.02 0.14 0.12 -0.55 8.43 8.16 1ul7A17 GLY 7 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 1ul7A17 GLY 7 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 1ul7A17 ARG 8 H 0.01 -0.01 0.03 -0.55 8.46 7.94 1ul7A17 ARG 8 HA 0.01 0.11 0.40 -0.75 4.34 4.11 1ul7A17 ARG 8 HB2 -0.05 0.02 0.06 -0.04 1.90 1.89 1ul7A17 ARG 8 HB3 -0.20 -0.12 0.13 -0.04 1.80 1.57 1ul7A17 ARG 8 HG2 -0.11 0.03 0.04 -0.04 1.67 1.59 1ul7A17 ARG 8 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.60 1ul7A17 ARG 8 HD2 -0.05 0.02 0.03 -0.04 3.22 3.18 1ul7A17 ARG 8 HD3 -0.08 0.01 0.02 -0.04 3.22 3.13 1ul7A17 PHE 9 H -0.57 0.11 0.05 -0.55 8.34 7.37 1ul7A17 PHE 9 HA 0.05 0.24 0.75 -0.75 4.62 4.90 1ul7A17 PHE 9 HB2 0.03 -0.02 0.21 -0.04 3.15 3.33 1ul7A17 PHE 9 HB3 0.03 0.13 -0.04 -0.04 3.06 3.14 1ul7A17 PHE 9 HD2 0.03 0.05 0.02 -0.04 7.28 7.33 1ul7A17 PHE 9 HE2 0.02 0.01 0.00 -0.04 7.38 7.37 1ul7A17 PHE 9 HZ 0.02 0.00 0.00 -0.04 7.32 7.30 1ul7A17 THR 10 H -0.01 0.20 -0.17 -0.55 8.28 7.75 1ul7A17 THR 10 HA 0.09 0.16 0.88 -0.75 4.39 4.77 1ul7A17 THR 10 HB -0.02 -0.00 0.04 -0.04 4.32 4.30 1ul7A17 THR 10 HG23 0.09 0.02 -0.06 -0.04 1.22 1.22 1ul7A17 TRP 11 H 0.18 0.18 0.09 -0.55 7.97 7.87 1ul7A17 TRP 11 HA 0.06 0.02 0.30 -0.75 4.62 4.24 1ul7A17 TRP 11 HB2 0.02 -0.04 -0.16 -0.04 3.23 3.00 1ul7A17 TRP 11 HB3 0.01 0.14 0.17 -0.04 3.23 3.50 1ul7A17 TRP 11 HD1 0.07 0.04 -0.19 -0.04 7.22 7.10 1ul7A17 TRP 11 HE1 0.06 -0.00 -0.20 -0.04 10.20 10.02 1ul7A17 TRP 11 HE3 0.01 0.01 -0.05 -0.04 7.59 7.52 1ul7A17 TRP 11 HZ2 0.03 -0.00 -0.14 -0.04 7.44 7.29 1ul7A17 TRP 11 HZ3 0.01 0.02 -0.05 -0.04 7.13 7.07 1ul7A17 TRP 11 HH2 0.02 0.01 -0.08 -0.04 7.19 7.09 1ul7A17 SER 12 H 0.22 0.12 -0.18 -0.55 8.46 8.07 1ul7A17 SER 12 HA 0.13 0.17 0.87 -0.75 4.49 4.91 1ul7A17 SER 12 HB2 0.08 0.02 -0.10 -0.04 3.95 3.91 1ul7A17 SER 12 HB3 0.09 0.06 -0.27 -0.04 3.93 3.77 1ul7A17 MET 13 H 0.12 0.26 0.11 -0.55 8.47 8.41 1ul7A17 MET 13 HA 0.08 0.16 0.80 -0.75 4.52 4.80 1ul7A17 MET 13 HB2 0.14 0.04 -0.08 -0.04 2.15 2.21 1ul7A17 MET 13 HB3 0.17 0.03 -0.03 -0.04 2.03 2.16 1ul7A17 MET 13 HG2 0.07 0.06 -0.21 -0.04 2.63 2.51 1ul7A17 MET 13 HG3 0.02 -0.09 0.14 -0.04 2.56 2.59 1ul7A17 MET 13 HE3 0.25 0.09 0.08 -0.04 2.10 2.47 1ul7A17 LYS 14 H 0.03 0.10 0.13 -0.55 8.42 8.12 1ul7A17 LYS 14 HA 0.03 0.13 0.60 -0.75 4.32 4.32 1ul7A17 LYS 14 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1ul7A17 LYS 14 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 1ul7A17 LYS 14 HG2 0.00 0.01 -0.06 -0.04 1.46 1.38 1ul7A17 LYS 14 HG3 0.01 0.05 -0.23 -0.04 1.46 1.25 1ul7A17 LYS 14 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1ul7A17 LYS 14 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1ul7A17 LYS 14 HE2 0.01 0.04 -0.02 -0.04 2.99 2.97 1ul7A17 LYS 14 HE3 0.01 -0.11 0.02 -0.04 2.99 2.87 1ul7A17 THR 15 H 0.02 -0.04 0.06 -0.55 8.28 7.77 1ul7A17 THR 15 HA 0.02 0.09 0.35 -0.75 4.39 4.10 1ul7A17 THR 15 HB 0.06 -0.09 0.09 -0.04 4.32 4.34 1ul7A17 THR 15 HG23 0.06 0.05 -0.10 -0.04 1.22 1.19 1ul7A17 THR 16 H 0.03 0.26 0.22 -0.55 8.28 8.24 1ul7A17 THR 16 HA 0.05 0.08 0.63 -0.75 4.39 4.40 1ul7A17 THR 16 HB 0.02 -0.08 -0.15 -0.04 4.32 4.06 1ul7A17 THR 16 HG23 0.03 0.06 -0.25 -0.04 1.22 1.03 1ul7A17 SER 17 H 0.03 0.34 0.12 -0.55 8.46 8.40 1ul7A17 SER 17 HA 0.02 0.15 0.84 -0.75 4.49 4.76 1ul7A17 SER 17 HB2 0.04 0.05 0.01 -0.04 3.95 4.01 1ul7A17 SER 17 HB3 0.03 0.09 0.16 -0.04 3.93 4.17 1ul7A17 SER 18 H 0.01 0.15 0.14 -0.55 8.46 8.22 1ul7A17 SER 18 HA 0.00 0.20 0.63 -0.75 4.49 4.56 1ul7A17 SER 18 HB2 0.00 0.03 0.19 -0.04 3.95 4.14 1ul7A17 SER 18 HB3 0.01 0.06 0.10 -0.04 3.93 4.05 1ul7A17 MET 19 H 0.01 0.14 -0.81 -0.55 8.47 7.27 1ul7A17 MET 19 HA 0.01 0.23 0.84 -0.75 4.52 4.84 1ul7A17 MET 19 HB2 0.02 0.00 -0.05 -0.04 2.15 2.08 1ul7A17 MET 19 HB3 0.01 -0.14 0.16 -0.04 2.03 2.02 1ul7A17 MET 19 HG2 0.01 0.10 -0.07 -0.04 2.63 2.63 1ul7A17 MET 19 HG3 0.01 -0.12 -0.40 -0.04 2.56 2.01 1ul7A17 MET 19 HE3 0.02 -0.02 -0.07 -0.04 2.10 1.99 1ul7A17 ASP 20 H 0.01 0.09 0.15 -0.55 8.40 8.10 1ul7A17 ASP 20 HA 0.00 0.25 0.52 -0.75 4.63 4.65 1ul7A17 ASP 20 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 1ul7A17 ASP 20 HB3 0.02 -0.17 0.10 -0.04 2.70 2.61 1ul7A17 PRO 21 HA 0.04 0.13 0.40 -0.51 4.44 4.50 1ul7A17 PRO 21 HB2 -0.11 0.05 -0.04 -0.04 2.28 2.14 1ul7A17 PRO 21 HB3 -0.08 0.09 0.02 -0.04 2.02 2.02 1ul7A17 PRO 21 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 1ul7A17 PRO 21 HG3 -0.10 0.11 0.03 -0.04 2.03 2.03 1ul7A17 PRO 21 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 1ul7A17 PRO 21 HD3 -0.02 0.27 0.18 -0.04 3.65 4.03 1ul7A17 SER 22 H 0.07 0.11 -0.27 -0.55 8.46 7.82 1ul7A17 SER 22 HA 0.22 0.16 0.43 -0.75 4.49 4.54 1ul7A17 SER 22 HB2 0.06 -0.06 0.06 -0.04 3.95 3.97 1ul7A17 SER 22 HB3 0.07 0.06 -0.03 -0.04 3.93 3.99 1ul7A17 ASP 23 H 0.05 0.12 -0.23 -0.55 8.40 7.80 1ul7A17 ASP 23 HA 0.02 0.12 0.43 -0.75 4.63 4.45 1ul7A17 ASP 23 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 1ul7A17 ASP 23 HB3 0.02 0.09 -0.00 -0.04 2.70 2.77 1ul7A17 MET 24 H 0.05 0.30 -0.28 -0.55 8.47 7.99 1ul7A17 MET 24 HA 0.03 0.00 0.28 -0.75 4.52 4.08 1ul7A17 MET 24 HB2 0.08 0.15 0.08 -0.04 2.15 2.42 1ul7A17 MET 24 HB3 0.07 0.01 -0.10 -0.04 2.03 1.97 1ul7A17 MET 24 HG2 0.04 -0.05 -0.03 -0.04 2.63 2.55 1ul7A17 MET 24 HG3 0.04 0.07 -0.03 -0.04 2.56 2.61 1ul7A17 MET 24 HE3 0.07 0.01 -0.08 -0.04 2.10 2.06 1ul7A17 MET 25 H 0.08 0.33 -0.54 -0.55 8.47 7.79 1ul7A17 MET 25 HA 0.01 0.01 0.28 -0.75 4.52 4.06 1ul7A17 MET 25 HB2 0.01 0.27 0.11 -0.04 2.15 2.50 1ul7A17 MET 25 HB3 -0.06 -0.02 -0.03 -0.04 2.03 1.88 1ul7A17 MET 25 HG2 0.12 -0.05 0.04 -0.04 2.63 2.70 1ul7A17 MET 25 HG3 -0.22 0.02 0.08 -0.04 2.56 2.40 1ul7A17 MET 25 HE3 0.02 -0.03 -0.16 -0.04 2.10 1.90 1ul7A17 ARG 26 H 0.00 0.47 -0.45 -0.55 8.46 7.92 1ul7A17 ARG 26 HA -0.05 0.10 0.63 -0.75 4.34 4.27 1ul7A17 ARG 26 HB2 -0.01 0.01 0.12 -0.04 1.90 1.98 1ul7A17 ARG 26 HB3 -0.01 0.00 0.12 -0.04 1.80 1.88 1ul7A17 ARG 26 HG2 -0.02 -0.01 -0.07 -0.04 1.67 1.53 1ul7A17 ARG 26 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.64 1ul7A17 ARG 26 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1ul7A17 ARG 26 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1ul7A17 GLU 27 H -0.01 0.49 0.07 -0.55 8.60 8.60 1ul7A17 GLU 27 HA -0.02 0.03 0.33 -0.75 4.29 3.88 1ul7A17 GLU 27 HB2 0.01 0.01 0.01 -0.04 2.09 2.07 1ul7A17 GLU 27 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 1ul7A17 GLU 27 HG2 0.02 0.01 -0.31 -0.04 2.34 2.02 1ul7A17 GLU 27 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.22 1ul7A17 ILE 28 H -0.01 0.71 -0.19 -0.55 8.25 8.21 1ul7A17 ILE 28 HA 0.00 -0.01 0.23 -0.75 4.18 3.66 1ul7A17 ILE 28 HB -0.04 0.09 -0.05 -0.04 1.89 1.85 1ul7A17 ILE 28 HG12 0.03 -0.06 -0.11 -0.04 1.49 1.31 1ul7A17 ILE 28 HG13 0.02 0.05 -0.02 -0.04 1.21 1.23 1ul7A17 ILE 28 HG23 -0.04 -0.02 -0.26 -0.04 0.93 0.56 1ul7A17 ILE 28 HD13 0.04 -0.04 -0.35 -0.04 0.88 0.48 1ul7A17 ARG 29 H -0.14 0.30 -0.47 -0.55 8.46 7.59 1ul7A17 ARG 29 HA -0.46 -0.01 0.44 -0.75 4.34 3.56 1ul7A17 ARG 29 HB2 -0.27 0.16 0.15 -0.04 1.90 1.90 1ul7A17 ARG 29 HB3 -0.79 -0.03 -0.05 -0.04 1.80 0.89 1ul7A17 ARG 29 HG2 -1.00 -0.08 -0.06 -0.04 1.67 0.48 1ul7A17 ARG 29 HG3 -0.27 0.00 -0.05 -0.04 1.67 1.32 1ul7A17 ARG 29 HD2 -0.15 -0.03 -0.01 -0.04 3.22 3.00 1ul7A17 ARG 29 HD3 -0.01 -0.08 -0.05 -0.04 3.22 3.04 1ul7A17 LYS 30 H -0.12 0.66 0.02 -0.55 8.42 8.43 1ul7A17 LYS 30 HA -0.05 -0.03 0.29 -0.75 4.32 3.78 1ul7A17 LYS 30 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.82 1ul7A17 LYS 30 HB3 -0.03 0.07 0.12 -0.04 1.79 1.90 1ul7A17 LYS 30 HG2 -0.01 0.03 -0.26 -0.04 1.46 1.18 1ul7A17 LYS 30 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.39 1ul7A17 LYS 30 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 1ul7A17 LYS 30 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.54 1ul7A17 LYS 30 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1ul7A17 LYS 30 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1ul7A17 VAL 31 H -0.04 0.52 -0.53 -0.55 8.24 7.64 1ul7A17 VAL 31 HA 0.01 0.03 0.40 -0.75 4.13 3.81 1ul7A17 VAL 31 HB 0.02 0.08 0.06 -0.04 2.12 2.24 1ul7A17 VAL 31 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.80 1ul7A17 VAL 31 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 1ul7A17 LEU 32 H -0.01 0.38 -0.01 -0.55 8.37 8.18 1ul7A17 LEU 32 HA 0.09 -0.03 0.28 -0.75 4.35 3.93 1ul7A17 LEU 32 HB2 -0.05 0.02 0.14 -0.04 1.64 1.71 1ul7A17 LEU 32 HB3 0.14 -0.06 -0.15 -0.04 1.64 1.54 1ul7A17 LEU 32 HG 0.01 0.31 0.15 -0.04 1.64 2.07 1ul7A17 LEU 32 HD13 -0.11 -0.04 -0.18 -0.04 0.93 0.56 1ul7A17 LEU 32 HD23 0.15 -0.03 -0.08 -0.04 0.89 0.89 1ul7A17 GLY 33 H 0.02 0.43 -0.13 -0.55 8.43 8.21 1ul7A17 GLY 33 HA2 0.20 0.06 0.33 -0.51 4.01 4.09 1ul7A17 GLY 33 HA3 0.14 0.03 0.24 -0.51 4.01 3.90 1ul7A17 ALA 34 H 0.04 0.42 -0.48 -0.55 8.40 7.83 1ul7A17 ALA 34 HA 0.04 -0.05 0.46 -0.75 4.34 4.04 1ul7A17 ALA 34 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 1ul7A17 ASN 35 H 0.04 0.54 0.01 -0.55 8.53 8.57 1ul7A17 ASN 35 HA 0.04 0.07 0.58 -0.75 4.76 4.70 1ul7A17 ASN 35 HB2 -0.02 0.05 0.11 -0.04 2.88 2.97 1ul7A17 ASN 35 HB3 -0.22 -0.09 0.17 -0.04 2.79 2.61 1ul7A17 ASN 35 HD21 0.01 0.03 -0.12 -0.04 7.03 6.90 1ul7A17 ASN 35 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.63 1ul7A17 ASN 36 H 0.09 0.45 -0.92 -0.55 8.53 7.60 1ul7A17 ASN 36 HA 0.11 0.09 0.30 -0.75 4.76 4.51 1ul7A17 ASN 36 HB2 0.22 0.01 -0.01 -0.04 2.88 3.06 1ul7A17 ASN 36 HB3 0.10 -0.08 0.19 -0.04 2.79 2.96 1ul7A17 ASN 36 HD21 0.06 -0.04 0.07 -0.04 7.03 7.07 1ul7A17 ASN 36 HD22 0.06 -0.02 0.05 -0.04 7.74 7.78 1ul7A17 CYS 37 H 0.15 0.30 -0.61 -0.55 8.50 7.79 1ul7A17 CYS 37 HA 0.30 0.22 0.83 -0.75 4.58 5.18 1ul7A17 CYS 37 HB2 0.15 -0.05 -0.11 -0.04 2.97 2.91 1ul7A17 CYS 37 HB3 0.13 -0.11 -0.09 -0.04 2.97 2.86 1ul7A17 ASP 38 H 0.07 0.61 0.35 -0.55 8.40 8.88 1ul7A17 ASP 38 HA -0.06 0.13 0.84 -0.75 4.63 4.79 1ul7A17 ASP 38 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1ul7A17 ASP 38 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.72 1ul7A17 TYR 39 H -0.43 0.21 0.18 -0.55 8.29 7.70 1ul7A17 TYR 39 HA -0.08 0.46 0.92 -0.75 4.56 5.11 1ul7A17 TYR 39 HB2 -0.05 -0.07 -0.09 -0.04 3.06 2.81 1ul7A17 TYR 39 HB3 -0.07 0.01 -0.18 -0.04 2.98 2.70 1ul7A17 TYR 39 HD2 -0.01 0.01 -0.19 -0.04 7.15 6.92 1ul7A17 TYR 39 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 1ul7A17 GLU 40 H 0.11 0.02 0.20 -0.55 8.60 8.39 1ul7A17 GLU 40 HA 0.00 0.17 0.85 -0.75 4.29 4.56 1ul7A17 GLU 40 HB2 -0.02 0.07 -0.19 -0.04 2.09 1.91 1ul7A17 GLU 40 HB3 0.03 -0.06 0.07 -0.04 1.99 1.99 1ul7A17 GLU 40 HG2 -0.03 0.07 -0.26 -0.04 2.34 2.08 1ul7A17 GLU 40 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 1ul7A17 GLN 41 H 0.04 0.18 0.09 -0.55 8.47 8.24 1ul7A17 GLN 41 HA 0.03 0.09 0.57 -0.75 4.36 4.30 1ul7A17 GLN 41 HB2 0.03 -0.04 0.12 -0.04 2.15 2.22 1ul7A17 GLN 41 HB3 -0.00 0.00 0.20 -0.04 2.02 2.18 1ul7A17 GLN 41 HG2 -0.04 -0.04 -0.01 -0.04 2.40 2.26 1ul7A17 GLN 41 HG3 -0.03 0.13 -0.19 -0.04 2.39 2.26 1ul7A17 GLN 41 HE21 -0.07 0.37 -0.09 -0.04 6.97 7.13 1ul7A17 GLN 41 HE22 -0.07 -0.17 -0.17 -0.04 7.69 7.23 1ul7A17 ARG 42 H 0.03 0.34 0.45 -0.55 8.46 8.72 1ul7A17 ARG 42 HA -0.01 0.10 0.61 -0.75 4.34 4.28 1ul7A17 ARG 42 HB2 0.04 -0.02 0.05 -0.04 1.90 1.93 1ul7A17 ARG 42 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 1ul7A17 ARG 42 HG2 -0.03 0.02 -0.14 -0.04 1.67 1.49 1ul7A17 ARG 42 HG3 0.01 -0.03 -0.07 -0.04 1.67 1.53 1ul7A17 ARG 42 HD2 -0.03 -0.03 -0.05 -0.04 3.22 3.06 1ul7A17 ARG 42 HD3 -0.05 0.03 -0.03 -0.04 3.22 3.14 1ul7A17 GLU 43 H 0.03 0.08 0.14 -0.55 8.60 8.31 1ul7A17 GLU 43 HA 0.02 0.22 0.68 -0.75 4.29 4.46 1ul7A17 GLU 43 HB2 0.08 -0.09 0.01 -0.04 2.09 2.06 1ul7A17 GLU 43 HB3 0.07 -0.03 0.14 -0.04 1.99 2.13 1ul7A17 GLU 43 HG2 0.04 -0.05 0.00 -0.04 2.34 2.30 1ul7A17 GLU 43 HG3 0.06 0.02 -0.01 -0.04 2.34 2.37 1ul7A17 ARG 44 H 0.06 0.14 0.14 -0.55 8.46 8.25 1ul7A17 ARG 44 HA -0.07 0.13 0.36 -0.75 4.34 4.00 1ul7A17 ARG 44 HB2 0.10 0.05 0.03 -0.04 1.90 2.04 1ul7A17 ARG 44 HB3 0.06 0.04 0.14 -0.04 1.80 1.99 1ul7A17 ARG 44 HG2 0.13 -0.03 0.12 -0.04 1.67 1.85 1ul7A17 ARG 44 HG3 0.33 -0.07 0.02 -0.04 1.67 1.91 1ul7A17 ARG 44 HD2 0.35 0.03 -0.03 -0.04 3.22 3.53 1ul7A17 ARG 44 HD3 0.16 0.03 0.02 -0.04 3.22 3.39 1ul7A17 PHE 45 H 0.19 -0.01 -0.32 -0.55 8.34 7.65 1ul7A17 PHE 45 HA 0.02 0.27 0.80 -0.75 4.62 4.96 1ul7A17 PHE 45 HB2 0.04 -0.03 0.07 -0.04 3.15 3.19 1ul7A17 PHE 45 HB3 0.04 -0.08 0.30 -0.04 3.06 3.27 1ul7A17 PHE 45 HD2 0.02 -0.08 -0.08 -0.04 7.28 7.09 1ul7A17 PHE 45 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 1ul7A17 PHE 45 HZ 0.00 -0.04 -0.05 -0.04 7.32 7.19 1ul7A17 LEU 46 H 0.05 0.51 -0.21 -0.55 8.37 8.17 1ul7A17 LEU 46 HA 0.08 0.30 1.01 -0.75 4.35 4.98 1ul7A17 LEU 46 HB2 0.11 -0.02 -0.16 -0.04 1.64 1.52 1ul7A17 LEU 46 HB3 0.06 -0.25 0.11 -0.04 1.64 1.53 1ul7A17 LEU 46 HG 0.05 0.01 -0.04 -0.04 1.64 1.62 1ul7A17 LEU 46 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.89 1ul7A17 LEU 46 HD23 0.06 0.01 -0.15 -0.04 0.89 0.77 1ul7A17 LEU 47 H 0.01 0.64 0.39 -0.55 8.37 8.86 1ul7A17 LEU 47 HA 0.05 0.27 1.08 -0.75 4.35 4.98 1ul7A17 LEU 47 HB2 -0.03 0.09 0.03 -0.04 1.64 1.69 1ul7A17 LEU 47 HB3 0.01 -0.08 -0.03 -0.04 1.64 1.50 1ul7A17 LEU 47 HG 0.01 0.05 -0.36 -0.04 1.64 1.30 1ul7A17 LEU 47 HD13 -0.04 0.02 -0.15 -0.04 0.93 0.72 1ul7A17 LEU 47 HD23 0.11 -0.02 -0.35 -0.04 0.89 0.59 1ul7A17 PHE 48 H 0.10 0.13 0.27 -0.55 8.34 8.29 1ul7A17 PHE 48 HA -0.18 0.11 1.09 -0.75 4.62 4.89 1ul7A17 PHE 48 HB2 -0.08 -0.02 0.00 -0.04 3.15 3.02 1ul7A17 PHE 48 HB3 -0.10 -0.03 0.20 -0.04 3.06 3.10 1ul7A17 PHE 48 HD2 -0.09 -0.03 -0.10 -0.04 7.28 7.01 1ul7A17 PHE 48 HE2 -0.05 -0.02 -0.06 -0.04 7.38 7.21 1ul7A17 PHE 48 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.19 1ul7A17 CYS 49 H -0.80 0.35 0.33 -0.55 8.50 7.83 1ul7A17 CYS 49 HA -0.48 0.24 0.69 -0.75 4.58 4.28 1ul7A17 CYS 49 HB2 -3.15 0.14 0.09 -0.04 2.97 0.02 1ul7A17 CYS 49 HB3 -1.71 -0.05 -0.01 -0.04 2.97 1.16 1ul7A17 VAL 50 H -0.41 0.19 0.24 -0.55 8.24 7.71 1ul7A17 VAL 50 HA -0.20 0.15 0.82 -0.75 4.13 4.15 1ul7A17 VAL 50 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 1ul7A17 VAL 50 HG13 0.08 -0.00 -0.06 -0.04 0.97 0.94 1ul7A17 VAL 50 HG23 0.04 0.02 -0.22 -0.04 0.95 0.76 1ul7A17 HIS 51 H 0.38 0.63 0.30 -0.55 8.41 9.17 1ul7A17 HIS 51 HA 0.15 0.15 0.77 -0.75 4.63 4.94 1ul7A17 HIS 51 HB2 0.51 -0.01 -0.25 -0.04 3.26 3.47 1ul7A17 HIS 51 HB3 0.36 -0.03 -0.05 -0.04 3.20 3.43 1ul7A17 HIS 51 HD2 0.09 -0.01 -0.17 -0.04 6.97 6.84 1ul7A17 HIS 51 HE1 0.08 0.09 0.01 -0.04 7.75 7.89 1ul7A17 GLY 52 H -0.48 0.12 0.20 -0.55 8.43 7.72 1ul7A17 GLY 52 HA2 0.04 0.15 1.02 -0.51 4.01 4.71 1ul7A17 GLY 52 HA3 -0.05 0.04 0.26 -0.51 4.01 3.75 1ul7A17 ASP 53 H -0.46 0.04 0.16 -0.55 8.40 7.59 1ul7A17 ASP 53 HA -0.03 0.04 0.34 -0.75 4.63 4.23 1ul7A17 ASP 53 HB2 0.30 -0.03 -0.07 -0.04 2.71 2.87 1ul7A17 ASP 53 HB3 0.10 0.13 0.01 -0.04 2.70 2.90 1ul7A17 GLY 54 H -0.01 0.07 -0.28 -0.55 8.43 7.66 1ul7A17 GLY 54 HA2 0.09 0.01 0.26 -0.51 4.01 3.86 1ul7A17 GLY 54 HA3 0.08 0.11 0.64 -0.51 4.01 4.33 1ul7A17 HIS 55 H 0.17 0.16 0.06 -0.55 8.41 8.26 1ul7A17 HIS 55 HA 0.00 0.20 0.67 -0.75 4.63 4.75 1ul7A17 HIS 55 HB2 0.01 0.04 0.04 -0.04 3.26 3.31 1ul7A17 HIS 55 HB3 0.01 -0.16 0.12 -0.04 3.20 3.13 1ul7A17 HIS 55 HD2 0.00 -0.07 -0.25 -0.04 6.97 6.61 1ul7A17 HIS 55 HE1 0.00 0.02 -0.00 -0.04 7.75 7.73 1ul7A17 ALA 56 H 0.05 0.15 0.16 -0.55 8.40 8.21 1ul7A17 ALA 56 HA 0.04 0.20 0.54 -0.75 4.34 4.37 1ul7A17 ALA 56 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1ul7A17 GLU 57 H 0.08 0.07 0.05 -0.55 8.60 8.25 1ul7A17 GLU 57 HA 0.05 0.12 0.37 -0.75 4.29 4.07 1ul7A17 GLU 57 HB2 0.08 -0.03 0.02 -0.04 2.09 2.12 1ul7A17 GLU 57 HB3 0.04 0.05 0.09 -0.04 1.99 2.14 1ul7A17 GLU 57 HG2 0.04 0.06 0.06 -0.04 2.34 2.45 1ul7A17 GLU 57 HG3 0.05 -0.09 0.10 -0.04 2.34 2.36 1ul7A17 ASN 58 H 0.08 -0.02 -1.19 -0.55 8.53 6.86 1ul7A17 ASN 58 HA 0.05 0.17 0.79 -0.75 4.76 5.01 1ul7A17 ASN 58 HB2 0.05 -0.02 -0.03 -0.04 2.88 2.84 1ul7A17 ASN 58 HB3 0.03 0.02 0.13 -0.04 2.79 2.93 1ul7A17 ASN 58 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.91 1ul7A17 ASN 58 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 1ul7A17 LEU 59 H 0.06 0.34 -0.27 -0.55 8.37 7.96 1ul7A17 LEU 59 HA 0.08 0.07 0.64 -0.75 4.35 4.39 1ul7A17 LEU 59 HB2 0.06 0.10 0.20 -0.04 1.64 1.95 1ul7A17 LEU 59 HB3 0.08 -0.07 0.10 -0.04 1.64 1.71 1ul7A17 LEU 59 HG 0.07 -0.06 -0.06 -0.04 1.64 1.55 1ul7A17 LEU 59 HD13 0.14 0.02 -0.30 -0.04 0.93 0.75 1ul7A17 LEU 59 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.71 1ul7A17 VAL 60 H 0.17 0.50 0.47 -0.55 8.24 8.83 1ul7A17 VAL 60 HA 0.19 -0.01 0.74 -0.75 4.13 4.30 1ul7A17 VAL 60 HB 0.26 0.10 0.15 -0.04 2.12 2.59 1ul7A17 VAL 60 HG13 0.29 -0.05 -0.10 -0.04 0.97 1.07 1ul7A17 VAL 60 HG23 0.11 0.05 -0.13 -0.04 0.95 0.93 1ul7A17 GLN 61 H 0.27 0.07 0.27 -0.55 8.47 8.54 1ul7A17 GLN 61 HA 0.13 0.27 0.97 -0.75 4.36 4.98 1ul7A17 GLN 61 HB2 0.12 -0.11 0.07 -0.04 2.15 2.20 1ul7A17 GLN 61 HB3 -0.06 0.04 0.05 -0.04 2.02 2.02 1ul7A17 GLN 61 HG2 0.09 0.12 -0.01 -0.04 2.40 2.55 1ul7A17 GLN 61 HG3 0.14 0.01 -0.37 -0.04 2.39 2.14 1ul7A17 GLN 61 HE21 0.20 0.02 -0.06 -0.04 6.97 7.09 1ul7A17 GLN 61 HE22 0.22 -0.02 -0.05 -0.04 7.69 7.79 1ul7A17 TRP 62 H -0.50 0.61 0.25 -0.55 7.97 7.78 1ul7A17 TRP 62 HA -0.09 0.21 0.70 -0.75 4.62 4.68 1ul7A17 TRP 62 HB2 0.30 -0.02 0.03 -0.04 3.23 3.49 1ul7A17 TRP 62 HB3 0.35 0.03 -0.25 -0.04 3.23 3.33 1ul7A17 TRP 62 HD1 0.07 0.22 -0.12 -0.04 7.22 7.35 1ul7A17 TRP 62 HE1 0.08 0.01 -0.14 -0.04 10.20 10.11 1ul7A17 TRP 62 HE3 0.08 -0.17 -0.56 -0.04 7.59 6.89 1ul7A17 TRP 62 HZ2 0.01 0.04 -0.15 -0.04 7.44 7.31 1ul7A17 TRP 62 HZ3 0.11 0.07 -0.18 -0.04 7.13 7.09 1ul7A17 TRP 62 HH2 0.05 0.06 -0.23 -0.04 7.19 7.03 1ul7A17 GLU 63 H 0.02 0.16 0.30 -0.55 8.60 8.54 1ul7A17 GLU 63 HA -0.33 0.13 0.99 -0.75 4.29 4.33 1ul7A17 GLU 63 HB2 -0.04 -0.11 0.09 -0.04 2.09 1.99 1ul7A17 GLU 63 HB3 -0.02 0.08 0.25 -0.04 1.99 2.26 1ul7A17 GLU 63 HG2 0.05 0.04 0.03 -0.04 2.34 2.41 1ul7A17 GLU 63 HG3 -0.00 0.01 0.10 -0.04 2.34 2.40 1ul7A17 MET 64 H -0.09 0.44 0.30 -0.55 8.47 8.57 1ul7A17 MET 64 HA -0.24 0.47 0.77 -0.75 4.52 4.76 1ul7A17 MET 64 HB2 -0.13 -0.10 -0.06 -0.04 2.15 1.81 1ul7A17 MET 64 HB3 -0.12 0.01 -0.06 -0.04 2.03 1.81 1ul7A17 MET 64 HG2 -0.60 0.11 0.10 -0.04 2.63 2.20 1ul7A17 MET 64 HG3 -0.11 0.02 -0.49 -0.04 2.56 1.94 1ul7A17 MET 64 HE3 -0.02 0.00 -0.11 -0.04 2.10 1.93 1ul7A17 GLU 65 H -0.01 0.26 0.30 -0.55 8.60 8.60 1ul7A17 GLU 65 HA 0.10 0.30 1.02 -0.75 4.29 4.96 1ul7A17 GLU 65 HB2 0.12 -0.08 0.11 -0.04 2.09 2.20 1ul7A17 GLU 65 HB3 0.17 -0.12 0.04 -0.04 1.99 2.04 1ul7A17 GLU 65 HG2 0.20 0.17 0.09 -0.04 2.34 2.77 1ul7A17 GLU 65 HG3 0.23 -0.12 -0.10 -0.04 2.34 2.31 1ul7A17 VAL 66 H 0.19 0.40 0.25 -0.55 8.24 8.53 1ul7A17 VAL 66 HA 0.10 0.30 0.92 -0.75 4.13 4.70 1ul7A17 VAL 66 HB 0.15 -0.02 0.17 -0.04 2.12 2.37 1ul7A17 VAL 66 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 1ul7A17 VAL 66 HG23 0.12 -0.02 -0.13 -0.04 0.95 0.88 1ul7A17 CYS 67 H 0.03 0.45 0.18 -0.55 8.50 8.61 1ul7A17 CYS 67 HA -0.14 0.18 0.91 -0.75 4.58 4.78 1ul7A17 CYS 67 HB2 -0.11 -0.02 -0.19 -0.04 2.97 2.60 1ul7A17 CYS 67 HB3 -0.33 -0.02 -0.11 -0.04 2.97 2.46 1ul7A17 LYS 68 H -0.18 0.15 0.07 -0.55 8.42 7.91 1ul7A17 LYS 68 HA -0.10 0.22 0.88 -0.75 4.32 4.56 1ul7A17 LYS 68 HB2 -0.13 -0.07 0.17 -0.04 1.87 1.79 1ul7A17 LYS 68 HB3 -0.10 0.13 0.08 -0.04 1.79 1.87 1ul7A17 LYS 68 HG2 -0.08 0.08 -0.05 -0.04 1.46 1.37 1ul7A17 LYS 68 HG3 -0.14 -0.08 -0.08 -0.04 1.46 1.12 1ul7A17 LYS 68 HD2 -0.10 -0.06 -0.02 -0.04 1.69 1.47 1ul7A17 LYS 68 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.54 1ul7A17 LYS 68 HE2 -0.06 0.09 -0.03 -0.04 2.99 2.95 1ul7A17 LYS 68 HE3 -0.06 0.01 -0.06 -0.04 2.99 2.85 1ul7A17 LEU 69 H -0.10 0.22 0.19 -0.55 8.37 8.12 1ul7A17 LEU 69 HA -0.16 -0.02 0.35 -0.75 4.35 3.76 1ul7A17 LEU 69 HB2 -0.05 0.15 0.09 -0.04 1.64 1.78 1ul7A17 LEU 69 HB3 -0.06 -0.19 0.08 -0.04 1.64 1.42 1ul7A17 LEU 69 HG -0.08 -0.07 0.10 -0.04 1.64 1.55 1ul7A17 LEU 69 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1ul7A17 LEU 69 HD23 -0.06 -0.00 0.07 -0.04 0.89 0.86 1ul7A17 PRO 70 HA -0.07 0.14 0.50 -0.51 4.44 4.50 1ul7A17 PRO 70 HB2 -0.05 0.02 0.03 -0.04 2.28 2.24 1ul7A17 PRO 70 HB3 -0.08 0.04 0.14 -0.04 2.02 2.08 1ul7A17 PRO 70 HG2 -0.06 -0.13 0.19 -0.04 2.03 1.99 1ul7A17 PRO 70 HG3 -0.09 0.05 0.12 -0.04 2.03 2.07 1ul7A17 PRO 70 HD2 -0.11 0.03 0.26 -0.04 3.68 3.81 1ul7A17 PRO 70 HD3 -0.17 0.16 0.19 -0.04 3.65 3.79 1ul7A17 ARG 71 H -0.05 0.02 0.05 -0.55 8.46 7.93 1ul7A17 ARG 71 HA -0.03 0.13 0.54 -0.75 4.34 4.23 1ul7A17 ARG 71 HB2 -0.02 -0.09 0.15 -0.04 1.90 1.89 1ul7A17 ARG 71 HB3 -0.02 0.03 -0.01 -0.04 1.80 1.77 1ul7A17 ARG 71 HG2 -0.02 0.05 0.01 -0.04 1.67 1.67 1ul7A17 ARG 71 HG3 -0.03 -0.04 0.08 -0.04 1.67 1.64 1ul7A17 ARG 71 HD2 -0.01 -0.02 0.07 -0.04 3.22 3.22 1ul7A17 ARG 71 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 1ul7A17 LEU 72 H -0.03 -0.06 -0.04 -0.55 8.37 7.69 1ul7A17 LEU 72 HA -0.01 0.07 0.41 -0.75 4.35 4.06 1ul7A17 LEU 72 HB2 -0.02 -0.06 0.07 -0.04 1.64 1.59 1ul7A17 LEU 72 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.50 1ul7A17 LEU 72 HG -0.01 -0.05 -0.03 -0.04 1.64 1.51 1ul7A17 LEU 72 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1ul7A17 LEU 72 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 1ul7A17 SER 73 H -0.01 0.11 0.06 -0.55 8.46 8.06 1ul7A17 SER 73 HA -0.03 0.27 0.68 -0.75 4.49 4.66 1ul7A17 SER 73 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 1ul7A17 SER 73 HB3 -0.02 -0.02 0.19 -0.04 3.93 4.05 1ul7A17 LEU 74 H -0.03 0.31 -0.52 -0.55 8.37 7.58 1ul7A17 LEU 74 HA -0.01 0.22 0.69 -0.75 4.35 4.50 1ul7A17 LEU 74 HB2 -0.00 -0.07 -0.17 -0.04 1.64 1.36 1ul7A17 LEU 74 HB3 0.00 0.09 0.03 -0.04 1.64 1.73 1ul7A17 LEU 74 HG -0.01 -0.14 -0.86 -0.04 1.64 0.59 1ul7A17 LEU 74 HD13 0.00 0.00 -0.18 -0.04 0.93 0.72 1ul7A17 LEU 74 HD23 0.00 0.08 -0.09 -0.04 0.89 0.84 1ul7A17 ASN 75 H -0.00 0.36 0.19 -0.55 8.53 8.54 1ul7A17 ASN 75 HA -0.03 0.29 1.19 -0.75 4.76 5.45 1ul7A17 ASN 75 HB2 0.00 -0.01 0.07 -0.04 2.88 2.91 1ul7A17 ASN 75 HB3 -0.03 -0.03 -0.01 -0.04 2.79 2.68 1ul7A17 ASN 75 HD21 0.00 -0.20 -0.37 -0.04 7.03 6.42 1ul7A17 ASN 75 HD22 0.01 0.13 -0.52 -0.04 7.74 7.33 1ul7A17 GLY 76 H -0.01 0.16 0.19 -0.55 8.43 8.22 1ul7A17 GLY 76 HA2 0.08 0.19 0.57 -0.51 4.01 4.34 1ul7A17 GLY 76 HA3 0.08 0.01 0.35 -0.51 4.01 3.94 1ul7A17 VAL 77 H 0.22 0.24 0.14 -0.55 8.24 8.29 1ul7A17 VAL 77 HA 0.16 0.30 1.03 -0.75 4.13 4.87 1ul7A17 VAL 77 HB 0.43 -0.02 0.03 -0.04 2.12 2.52 1ul7A17 VAL 77 HG13 -0.23 -0.01 -0.22 -0.04 0.97 0.47 1ul7A17 VAL 77 HG23 0.13 0.01 -0.20 -0.04 0.95 0.85 1ul7A17 ARG 78 H 0.18 0.61 0.31 -0.55 8.46 9.01 1ul7A17 ARG 78 HA 0.32 0.09 0.65 -0.75 4.34 4.64 1ul7A17 ARG 78 HB2 0.73 0.05 -0.01 -0.04 1.90 2.63 1ul7A17 ARG 78 HB3 0.17 -0.10 0.16 -0.04 1.80 1.98 1ul7A17 ARG 78 HG2 -0.43 0.00 -0.12 -0.04 1.67 1.08 1ul7A17 ARG 78 HG3 -0.23 -0.03 -0.46 -0.04 1.67 0.91 1ul7A17 ARG 78 HD2 -1.04 0.00 0.01 -0.04 3.22 2.15 1ul7A17 ARG 78 HD3 -2.86 0.02 -0.06 -0.04 3.22 0.28 1ul7A17 PHE 79 H 0.16 0.18 0.10 -0.55 8.34 8.23 1ul7A17 PHE 79 HA 0.19 0.35 0.92 -0.75 4.62 5.33 1ul7A17 PHE 79 HB2 0.14 -0.02 0.11 -0.04 3.15 3.34 1ul7A17 PHE 79 HB3 0.32 -0.03 -0.03 -0.04 3.06 3.29 1ul7A17 PHE 79 HD2 0.13 0.03 -0.18 -0.04 7.28 7.22 1ul7A17 PHE 79 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.29 1ul7A17 PHE 79 HZ 0.07 -0.01 -0.11 -0.04 7.32 7.23 1ul7A17 LYS 80 H 0.10 0.21 0.06 -0.55 8.42 8.24 1ul7A17 LYS 80 HA -0.05 0.18 0.86 -0.75 4.32 4.55 1ul7A17 LYS 80 HB2 -0.09 -0.02 -0.01 -0.04 1.87 1.72 1ul7A17 LYS 80 HB3 -0.01 -0.10 0.18 -0.04 1.79 1.82 1ul7A17 LYS 80 HG2 -0.04 0.10 -0.22 -0.04 1.46 1.26 1ul7A17 LYS 80 HG3 -0.10 0.02 -0.01 -0.04 1.46 1.33 1ul7A17 LYS 80 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.50 1ul7A17 LYS 80 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1ul7A17 LYS 80 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1ul7A17 LYS 80 HE3 -0.01 0.06 -0.07 -0.04 2.99 2.93 1ul7A17 ARG 81 H -0.16 0.21 0.11 -0.55 8.46 8.07 1ul7A17 ARG 81 HA -0.63 0.01 0.49 -0.75 4.34 3.46 1ul7A17 ARG 81 HB2 -0.68 -0.02 0.14 -0.04 1.90 1.29 1ul7A17 ARG 81 HB3 -0.33 0.06 0.18 -0.04 1.80 1.68 1ul7A17 ARG 81 HG2 -0.47 0.10 -0.17 -0.04 1.67 1.08 1ul7A17 ARG 81 HG3 -2.17 -0.09 0.03 -0.04 1.67 -0.60 1ul7A17 ARG 81 HD2 -0.22 0.06 -0.10 -0.04 3.22 2.92 1ul7A17 ARG 81 HD3 -0.20 0.03 -0.04 -0.04 3.22 2.96 1ul7A17 ILE 82 H -0.01 0.34 0.46 -0.55 8.25 8.49 1ul7A17 ILE 82 HA 0.00 0.05 0.49 -0.75 4.18 3.97 1ul7A17 ILE 82 HB 0.07 0.04 -0.07 -0.04 1.89 1.88 1ul7A17 ILE 82 HG12 0.01 0.06 -0.02 -0.04 1.49 1.51 1ul7A17 ILE 82 HG13 0.09 -0.03 -0.08 -0.04 1.21 1.15 1ul7A17 ILE 82 HG23 0.12 -0.01 -0.16 -0.04 0.93 0.84 1ul7A17 ILE 82 HD13 0.11 -0.00 -0.05 -0.04 0.88 0.90 1ul7A17 SER 83 H 0.04 0.11 0.19 -0.55 8.46 8.25 1ul7A17 SER 83 HA 0.04 0.09 0.36 -0.75 4.49 4.23 1ul7A17 SER 83 HB2 0.10 0.06 0.24 -0.04 3.95 4.31 1ul7A17 SER 83 HB3 0.05 0.03 0.12 -0.04 3.93 4.09 1ul7A17 GLY 84 H 0.02 0.04 0.21 -0.55 8.43 8.15 1ul7A17 GLY 84 HA2 -0.02 0.31 0.90 -0.51 4.01 4.69 1ul7A17 GLY 84 HA3 0.00 0.01 0.34 -0.51 4.01 3.85 1ul7A17 THR 85 H 0.02 -0.04 0.09 -0.55 8.28 7.80 1ul7A17 THR 85 HA 0.01 0.27 0.88 -0.75 4.39 4.80 1ul7A17 THR 85 HB 0.02 0.09 0.04 -0.04 4.32 4.43 1ul7A17 THR 85 HG23 0.05 -0.04 -0.18 -0.04 1.22 1.01 1ul7A17 SER 86 H 0.03 0.13 0.17 -0.55 8.46 8.24 1ul7A17 SER 86 HA 0.11 0.24 0.85 -0.75 4.49 4.92 1ul7A17 SER 86 HB2 0.04 0.05 0.00 -0.04 3.95 4.01 1ul7A17 SER 86 HB3 0.04 0.12 0.04 -0.04 3.93 4.08 1ul7A17 ILE 87 H 0.02 0.13 0.15 -0.55 8.25 8.00 1ul7A17 ILE 87 HA -0.00 0.11 0.31 -0.75 4.18 3.84 1ul7A17 ILE 87 HB 0.01 -0.07 0.10 -0.04 1.89 1.89 1ul7A17 ILE 87 HG12 -0.01 0.08 0.05 -0.04 1.49 1.57 1ul7A17 ILE 87 HG13 -0.00 0.03 0.08 -0.04 1.21 1.28 1ul7A17 ILE 87 HG23 -0.01 0.04 -0.15 -0.04 0.93 0.77 1ul7A17 ILE 87 HD13 0.00 -0.01 0.10 -0.04 0.88 0.94 1ul7A17 ALA 88 H 0.04 -0.04 -0.48 -0.55 8.40 7.38 1ul7A17 ALA 88 HA 0.02 0.15 0.39 -0.75 4.34 4.15 1ul7A17 ALA 88 HB3 0.06 0.03 -0.04 -0.04 1.41 1.42 1ul7A17 PHE 89 H 0.16 0.09 -0.32 -0.55 8.34 7.72 1ul7A17 PHE 89 HA -0.10 0.03 0.42 -0.75 4.62 4.21 1ul7A17 PHE 89 HB2 -0.02 0.11 0.17 -0.04 3.15 3.37 1ul7A17 PHE 89 HB3 -0.06 -0.04 0.27 -0.04 3.06 3.20 1ul7A17 PHE 89 HD2 -0.06 -0.01 0.01 -0.04 7.28 7.17 1ul7A17 PHE 89 HE2 -0.00 0.03 -0.07 -0.04 7.38 7.29 1ul7A17 PHE 89 HZ 0.10 0.00 -0.16 -0.04 7.32 7.22 1ul7A17 LYS 90 H 0.03 0.38 0.03 -0.55 8.42 8.31 1ul7A17 LYS 90 HA -0.44 -0.02 0.24 -0.75 4.32 3.34 1ul7A17 LYS 90 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.76 1ul7A17 LYS 90 HB3 -0.09 0.08 -0.12 -0.04 1.79 1.63 1ul7A17 LYS 90 HG2 -0.19 -0.03 0.02 -0.04 1.46 1.23 1ul7A17 LYS 90 HG3 -0.08 -0.01 -0.02 -0.04 1.46 1.31 1ul7A17 LYS 90 HD2 -0.14 0.04 -0.10 -0.04 1.69 1.44 1ul7A17 LYS 90 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.51 1ul7A17 LYS 90 HE2 -0.06 -0.02 -0.09 -0.04 2.99 2.78 1ul7A17 LYS 90 HE3 -0.07 0.03 -0.07 -0.04 2.99 2.84 1ul7A17 ASN 91 H -0.12 0.15 -1.20 -0.55 8.53 6.81 1ul7A17 ASN 91 HA -0.10 0.00 0.36 -0.75 4.76 4.26 1ul7A17 ASN 91 HB2 -0.04 0.21 0.23 -0.04 2.88 3.24 1ul7A17 ASN 91 HB3 -0.06 0.01 0.21 -0.04 2.79 2.91 1ul7A17 ASN 91 HD21 -0.02 0.04 -0.01 -0.04 7.03 7.00 1ul7A17 ASN 91 HD22 -0.02 -0.04 0.01 -0.04 7.74 7.65 1ul7A17 ILE 92 H -0.22 0.42 0.13 -0.55 8.25 8.04 1ul7A17 ILE 92 HA -0.20 0.12 0.60 -0.75 4.18 3.94 1ul7A17 ILE 92 HB -0.04 0.04 0.03 -0.04 1.89 1.88 1ul7A17 ILE 92 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.31 1ul7A17 ILE 92 HG13 -0.58 -0.07 -0.21 -0.04 1.21 0.31 1ul7A17 ILE 92 HG23 -0.72 0.01 0.02 -0.04 0.93 0.19 1ul7A17 ILE 92 HD13 -0.24 0.01 0.01 -0.04 0.88 0.62 1ul7A17 ALA 93 H -0.66 0.77 -0.03 -0.55 8.40 7.93 1ul7A17 ALA 93 HA -0.86 0.01 0.30 -0.75 4.34 3.03 1ul7A17 ALA 93 HB3 -1.29 0.01 -0.15 -0.04 1.41 -0.06 1ul7A17 SER 94 H -0.37 0.44 -0.64 -0.55 8.46 7.34 1ul7A17 SER 94 HA -0.25 0.01 0.53 -0.75 4.49 4.03 1ul7A17 SER 94 HB2 -0.21 0.06 0.12 -0.04 3.95 3.88 1ul7A17 SER 94 HB3 -0.16 0.16 0.05 -0.04 3.93 3.93 1ul7A17 LYS 95 H -0.24 0.32 -0.41 -0.55 8.42 7.54 1ul7A17 LYS 95 HA -0.09 0.06 0.51 -0.75 4.32 4.05 1ul7A17 LYS 95 HB2 -0.16 0.15 0.16 -0.04 1.87 1.98 1ul7A17 LYS 95 HB3 -0.09 -0.04 0.06 -0.04 1.79 1.68 1ul7A17 LYS 95 HG2 -0.12 0.16 0.13 -0.04 1.46 1.58 1ul7A17 LYS 95 HG3 -0.10 -0.05 0.07 -0.04 1.46 1.34 1ul7A17 LYS 95 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 1ul7A17 LYS 95 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.57 1ul7A17 LYS 95 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.88 1ul7A17 LYS 95 HE3 -0.06 0.07 0.01 -0.04 2.99 2.97 1ul7A17 ILE 96 H -0.17 0.29 -0.28 -0.55 8.25 7.54 1ul7A17 ILE 96 HA 0.04 0.08 0.43 -0.75 4.18 3.98 1ul7A17 ILE 96 HB 0.08 0.01 0.10 -0.04 1.89 2.04 1ul7A17 ILE 96 HG12 -0.13 0.12 -0.07 -0.04 1.49 1.38 1ul7A17 ILE 96 HG13 0.47 -0.03 -0.09 -0.04 1.21 1.53 1ul7A17 ILE 96 HG23 0.29 0.00 -0.20 -0.04 0.93 0.98 1ul7A17 ILE 96 HD13 0.13 -0.02 -0.19 -0.04 0.88 0.76 1ul7A17 ALA 97 H -0.11 0.30 -0.03 -0.55 8.40 8.02 1ul7A17 ALA 97 HA 0.03 -0.01 0.26 -0.75 4.34 3.87 1ul7A17 ALA 97 HB3 -0.17 0.03 0.07 -0.04 1.41 1.30 1ul7A17 ASN 98 H -0.08 0.19 -0.44 -0.55 8.53 7.66 1ul7A17 ASN 98 HA -0.03 0.01 0.31 -0.75 4.76 4.29 1ul7A17 ASN 98 HB2 -0.06 -0.01 0.09 -0.04 2.88 2.86 1ul7A17 ASN 98 HB3 -0.05 -0.00 0.11 -0.04 2.79 2.81 1ul7A17 ASN 98 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.95 1ul7A17 ASN 98 HD22 -0.02 -0.05 -0.08 -0.04 7.74 7.55 1ul7A17 GLU 99 H -0.03 0.24 -0.11 -0.55 8.60 8.16 1ul7A17 GLU 99 HA -0.01 -0.07 0.28 -0.75 4.29 3.75 1ul7A17 GLU 99 HB2 0.00 0.12 0.20 -0.04 2.09 2.38 1ul7A17 GLU 99 HB3 0.01 -0.11 -0.03 -0.04 1.99 1.81 1ul7A17 GLU 99 HG2 -0.02 -0.02 0.15 -0.04 2.34 2.41 1ul7A17 GLU 99 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1ul7A17 LEU 100 H 0.02 0.62 -0.33 -0.55 8.37 8.14 1ul7A17 LEU 100 HA 0.03 -0.17 0.23 -0.75 4.35 3.68 1ul7A17 LEU 100 HB2 0.05 0.38 0.05 -0.04 1.64 2.08 1ul7A17 LEU 100 HB3 0.05 -0.15 -0.07 -0.04 1.64 1.43 1ul7A17 LEU 100 HG 0.09 0.04 -0.15 -0.04 1.64 1.58 1ul7A17 LEU 100 HD13 0.17 -0.03 -0.18 -0.04 0.93 0.84 1ul7A17 LEU 100 HD23 0.05 -0.02 -0.17 -0.04 0.89 0.71 1ul7A17 LYS 101 H 0.02 0.01 0.13 -0.55 8.42 8.01 1ul7A17 LYS 101 HA 0.01 0.21 0.65 -0.75 4.32 4.43 1ul7A17 LYS 101 HB2 0.01 -0.11 0.22 -0.04 1.87 1.95 1ul7A17 LYS 101 HB3 0.01 -0.05 0.17 -0.04 1.79 1.87 1ul7A17 LYS 101 HG2 0.01 0.27 0.14 -0.04 1.46 1.84 1ul7A17 LYS 101 HG3 0.01 -0.11 0.07 -0.04 1.46 1.38 1ul7A17 LYS 101 HD2 0.00 0.07 0.02 -0.04 1.69 1.74 1ul7A17 LYS 101 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1ul7A17 LYS 101 HE2 0.00 -0.04 0.02 -0.04 2.99 2.92 1ul7A17 LYS 101 HE3 0.00 -0.06 0.03 -0.04 2.99 2.93 1ul7A17 LEU 102 H 0.02 0.68 -0.26 -0.55 8.37 8.26 1ul7A17 LEU 102 HA 0.02 0.17 0.70 -0.75 4.35 4.49 1ul7A17 LEU 102 HB2 0.03 0.12 -0.12 -0.04 1.64 1.63 1ul7A17 LEU 102 HB3 0.03 -0.16 0.01 -0.04 1.64 1.47 1ul7A17 LEU 102 HG 0.03 -0.05 -0.49 -0.04 1.64 1.08 1ul7A17 LEU 102 HD13 0.06 0.01 -0.18 -0.04 0.93 0.78 1ul7A17 LEU 102 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.73