============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 7 0.840 -13.760 47.175 -17.309 -99.200 -91.000 PHE 15 1.000 -1.593 41.238 -20.875 -99.200 -91.000 TRP 17 1.040 3.830 34.076 -18.150 -99.200 -91.000 TRP6 17 1.020 1.506 33.471 -18.172 -99.200 -91.000 HIS 26 0.900 -9.535 24.497 -6.954 -99.200 -91.000 PHE 35 1.000 -1.985 45.501 -20.389 -99.200 -91.000 HIS 50 0.900 3.438 20.458 -28.573 -99.200 -91.000 PHE 74 1.000 -6.538 33.869 -9.563 -99.200 -91.000 TYR 87 0.840 0.068 32.093 -27.284 -99.200 -91.000 HIS 93 0.900 4.897 28.190 -18.227 -99.200 -91.000 TRP 95 1.040 -1.335 23.530 -17.192 -99.200 -91.000 TRP6 95 1.020 -0.131 23.169 -15.151 -99.200 -91.000 PHE 96 1.000 4.800 20.390 -20.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3rA2 ILE 1 HA 0.04 -0.03 0.20 -0.75 4.18 3.65 1z3rA2 ILE 1 HB 0.04 -0.11 0.08 -0.04 1.89 1.85 1z3rA2 ILE 1 HG12 0.03 0.10 0.12 -0.04 1.49 1.70 1z3rA2 ILE 1 HG13 0.02 -0.03 0.05 -0.04 1.21 1.21 1z3rA2 ILE 1 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1z3rA2 ILE 1 HD13 0.02 -0.01 0.09 -0.04 0.88 0.93 1z3rA2 SER 2 H 0.08 0.15 0.01 -0.55 8.46 8.16 1z3rA2 SER 2 HA 0.03 -0.01 0.29 -0.75 4.49 4.05 1z3rA2 SER 2 HB2 0.07 -0.05 0.05 -0.04 3.95 3.97 1z3rA2 SER 2 HB3 0.10 0.03 0.11 -0.04 3.93 4.14 1z3rA2 LYS 3 H 0.02 0.19 0.21 -0.55 8.42 8.28 1z3rA2 LYS 3 HA 0.04 0.10 0.61 -0.75 4.32 4.33 1z3rA2 LYS 3 HB2 0.01 -0.10 0.15 -0.04 1.87 1.88 1z3rA2 LYS 3 HB3 0.01 0.19 0.08 -0.04 1.79 2.03 1z3rA2 LYS 3 HG2 0.05 0.18 0.12 -0.04 1.46 1.76 1z3rA2 LYS 3 HG3 0.05 -0.05 0.03 -0.04 1.46 1.45 1z3rA2 LYS 3 HD2 0.07 0.05 -0.00 -0.04 1.69 1.77 1z3rA2 LYS 3 HD3 0.06 -0.01 0.09 -0.04 1.68 1.77 1z3rA2 LYS 3 HE2 0.09 -0.00 0.01 -0.04 2.99 3.05 1z3rA2 LYS 3 HE3 0.10 -0.09 0.08 -0.04 2.99 3.04 1z3rA2 GLY 4 H -0.11 0.52 -0.75 -0.55 8.43 7.54 1z3rA2 GLY 4 HA2 -0.30 -0.06 0.18 -0.51 4.01 3.32 1z3rA2 GLY 4 HA3 -0.96 -0.01 0.20 -0.51 4.01 2.73 1z3rA2 LEU 5 H -0.16 0.11 0.17 -0.55 8.37 7.94 1z3rA2 LEU 5 HA -0.07 0.16 0.45 -0.75 4.35 4.13 1z3rA2 LEU 5 HB2 -0.07 0.03 0.16 -0.04 1.64 1.72 1z3rA2 LEU 5 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.54 1z3rA2 LEU 5 HG -0.04 0.02 0.08 -0.04 1.64 1.66 1z3rA2 LEU 5 HD13 -0.03 0.01 0.09 -0.04 0.93 0.96 1z3rA2 LEU 5 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 1z3rA2 THR 6 H -0.24 -0.06 -0.37 -0.55 8.28 7.07 1z3rA2 THR 6 HA -0.03 0.20 0.58 -0.75 4.39 4.39 1z3rA2 THR 6 HB -0.01 0.01 0.04 -0.04 4.32 4.33 1z3rA2 THR 6 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.02 1z3rA2 TYR 7 H -0.14 0.17 -0.22 -0.55 8.29 7.55 1z3rA2 TYR 7 HA 0.00 0.02 0.48 -0.75 4.56 4.32 1z3rA2 TYR 7 HB2 -0.00 0.12 -0.12 -0.04 3.06 3.02 1z3rA2 TYR 7 HB3 0.00 0.01 -0.12 -0.04 2.98 2.83 1z3rA2 TYR 7 HD2 0.01 0.07 -0.15 -0.04 7.15 7.04 1z3rA2 TYR 7 HE2 0.01 0.10 -0.00 -0.04 6.85 6.92 1z3rA2 THR 8 H 0.11 0.07 0.11 -0.55 8.28 8.03 1z3rA2 THR 8 HA 0.05 0.13 0.50 -0.75 4.39 4.31 1z3rA2 THR 8 HB 0.04 0.01 0.12 -0.04 4.32 4.45 1z3rA2 THR 8 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 1z3rA2 MET 9 H 0.02 0.08 0.15 -0.55 8.47 8.18 1z3rA2 MET 9 HA 0.01 0.23 0.55 -0.75 4.52 4.55 1z3rA2 MET 9 HB2 0.01 -0.08 0.11 -0.04 2.15 2.16 1z3rA2 MET 9 HB3 0.01 0.08 0.04 -0.04 2.03 2.12 1z3rA2 MET 9 HG2 0.01 -0.04 0.07 -0.04 2.63 2.62 1z3rA2 MET 9 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 1z3rA2 MET 9 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.03 1z3rA2 CYS 10 H -0.04 0.72 0.25 -0.55 8.50 8.88 1z3rA2 CYS 10 HA -0.08 0.01 0.46 -0.75 4.58 4.21 1z3rA2 CYS 10 HB2 -0.05 -0.01 -0.06 -0.04 2.97 2.81 1z3rA2 CYS 10 HB3 -1.50 -0.04 -0.11 -0.04 2.97 1.28 1z3rA2 ASP 11 H 0.27 0.09 0.12 -0.55 8.40 8.33 1z3rA2 ASP 11 HA 0.10 0.07 0.49 -0.75 4.63 4.53 1z3rA2 ASP 11 HB2 0.11 0.08 0.16 -0.04 2.71 3.01 1z3rA2 ASP 11 HB3 0.19 -0.04 0.17 -0.04 2.70 2.98 1z3rA2 LYS 12 H 0.10 0.21 0.23 -0.55 8.42 8.41 1z3rA2 LYS 12 HA 0.24 0.12 0.36 -0.75 4.32 4.29 1z3rA2 LYS 12 HB2 0.07 0.01 0.09 -0.04 1.87 1.99 1z3rA2 LYS 12 HB3 0.07 -0.07 0.08 -0.04 1.79 1.83 1z3rA2 LYS 12 HG2 0.05 0.06 0.11 -0.04 1.46 1.64 1z3rA2 LYS 12 HG3 0.05 0.03 0.12 -0.04 1.46 1.61 1z3rA2 LYS 12 HD2 -0.01 0.06 -0.12 -0.04 1.69 1.57 1z3rA2 LYS 12 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.66 1z3rA2 LYS 12 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1z3rA2 LYS 12 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1z3rA2 ALA 13 H 0.11 0.03 -0.47 -0.55 8.40 7.52 1z3rA2 ALA 13 HA 0.09 0.18 0.67 -0.75 4.34 4.53 1z3rA2 ALA 13 HB3 0.04 0.02 0.02 -0.04 1.41 1.44 1z3rA2 LYS 14 H 0.11 0.32 -0.09 -0.55 8.42 8.21 1z3rA2 LYS 14 HA -0.08 0.23 0.65 -0.75 4.32 4.36 1z3rA2 LYS 14 HB2 -0.28 0.02 0.03 -0.04 1.87 1.60 1z3rA2 LYS 14 HB3 -0.47 -0.09 0.04 -0.04 1.79 1.23 1z3rA2 LYS 14 HG2 -0.05 -0.14 -0.16 -0.04 1.46 1.08 1z3rA2 LYS 14 HG3 -0.20 -0.01 -0.09 -0.04 1.46 1.12 1z3rA2 LYS 14 HD2 -0.16 0.07 -0.08 -0.04 1.69 1.47 1z3rA2 LYS 14 HD3 -0.08 0.09 -0.17 -0.04 1.68 1.48 1z3rA2 LYS 14 HE2 -0.10 0.02 -0.05 -0.04 2.99 2.82 1z3rA2 LYS 14 HE3 -0.07 0.03 -0.04 -0.04 2.99 2.87 1z3rA2 PHE 15 H 0.21 0.10 -0.21 -0.55 8.34 7.88 1z3rA2 PHE 15 HA 0.14 0.11 0.64 -0.75 4.62 4.76 1z3rA2 PHE 15 HB2 -0.08 0.05 0.03 -0.04 3.15 3.10 1z3rA2 PHE 15 HB3 -0.20 0.02 -0.09 -0.04 3.06 2.74 1z3rA2 PHE 15 HD2 0.00 0.04 -0.16 -0.04 7.28 7.12 1z3rA2 PHE 15 HE2 -0.24 0.01 -0.30 -0.04 7.38 6.82 1z3rA2 PHE 15 HZ -0.58 -0.02 -0.18 -0.04 7.32 6.49 1z3rA2 THR 16 H 0.18 0.55 0.38 -0.55 8.28 8.85 1z3rA2 THR 16 HA -0.03 0.08 0.62 -0.75 4.39 4.31 1z3rA2 THR 16 HB 0.08 0.02 -0.02 -0.04 4.32 4.36 1z3rA2 THR 16 HG23 0.03 0.01 -0.17 -0.04 1.22 1.04 1z3rA2 TRP 17 H 0.15 0.16 0.10 -0.55 7.97 7.83 1z3rA2 TRP 17 HA 0.03 0.13 0.62 -0.75 4.62 4.65 1z3rA2 TRP 17 HB2 0.02 -0.00 0.14 -0.04 3.23 3.35 1z3rA2 TRP 17 HB3 -0.01 -0.03 -0.15 -0.04 3.23 2.99 1z3rA2 TRP 17 HD1 0.05 -0.01 0.04 -0.04 7.22 7.26 1z3rA2 TRP 17 HE1 0.06 0.50 -0.09 -0.04 10.20 10.63 1z3rA2 TRP 17 HE3 -0.05 0.19 -0.11 -0.04 7.59 7.58 1z3rA2 TRP 17 HZ2 -0.02 0.02 -0.38 -0.04 7.44 7.02 1z3rA2 TRP 17 HZ3 -0.11 -0.03 -0.18 -0.04 7.13 6.76 1z3rA2 TRP 17 HH2 -0.08 0.00 -0.32 -0.04 7.19 6.75 1z3rA2 LYS 18 H 0.27 0.43 0.44 -0.55 8.42 9.00 1z3rA2 LYS 18 HA 0.13 0.07 0.55 -0.75 4.32 4.32 1z3rA2 LYS 18 HB2 0.14 -0.11 -0.32 -0.04 1.87 1.55 1z3rA2 LYS 18 HB3 0.15 -0.03 -0.42 -0.04 1.79 1.46 1z3rA2 LYS 18 HG2 0.09 -0.01 -0.03 -0.04 1.46 1.47 1z3rA2 LYS 18 HG3 0.09 -0.03 -0.10 -0.04 1.46 1.38 1z3rA2 LYS 18 HD2 0.10 -0.03 -0.14 -0.04 1.69 1.58 1z3rA2 LYS 18 HD3 0.07 -0.03 -0.07 -0.04 1.68 1.61 1z3rA2 LYS 18 HE2 0.10 -0.03 -0.08 -0.04 2.99 2.94 1z3rA2 LYS 18 HE3 0.13 0.02 -0.11 -0.04 2.99 2.99 1z3rA2 ARG 19 H 0.25 0.63 0.05 -0.55 8.46 8.84 1z3rA2 ARG 19 HA 0.02 0.06 0.43 -0.75 4.34 4.10 1z3rA2 ARG 19 HB2 0.08 0.06 -0.18 -0.04 1.90 1.81 1z3rA2 ARG 19 HB3 0.09 -0.16 0.03 -0.04 1.80 1.72 1z3rA2 ARG 19 HG2 -0.08 0.25 -0.12 -0.04 1.67 1.68 1z3rA2 ARG 19 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.60 1z3rA2 ARG 19 HD2 0.01 -0.06 -0.27 -0.04 3.22 2.85 1z3rA2 ARG 19 HD3 -0.00 0.02 -0.12 -0.04 3.22 3.07 1z3rA2 ALA 20 H -0.19 0.11 0.02 -0.55 8.40 7.80 1z3rA2 ALA 20 HA -1.41 0.06 0.53 -0.75 4.34 2.77 1z3rA2 ALA 20 HB3 -0.86 0.01 0.07 -0.04 1.41 0.59 1z3rA2 PRO 21 HA -0.48 0.24 0.41 -0.51 4.44 4.09 1z3rA2 PRO 21 HB2 -0.22 -0.04 -0.03 -0.04 2.28 1.95 1z3rA2 PRO 21 HB3 -0.53 0.01 -0.09 -0.04 2.02 1.37 1z3rA2 PRO 21 HG2 -0.23 0.03 -0.02 -0.04 2.03 1.77 1z3rA2 PRO 21 HG3 -0.37 0.04 -0.05 -0.04 2.03 1.61 1z3rA2 PRO 21 HD2 -1.23 0.06 0.12 -0.04 3.68 2.59 1z3rA2 PRO 21 HD3 -2.22 0.11 0.15 -0.04 3.65 1.65 1z3rA2 THR 22 H -0.56 0.74 0.37 -0.55 8.28 8.29 1z3rA2 THR 22 HA -0.56 0.06 0.71 -0.75 4.39 3.85 1z3rA2 THR 22 HB -0.15 0.04 -0.05 -0.04 4.32 4.12 1z3rA2 THR 22 HG23 -0.16 0.02 -0.08 -0.04 1.22 0.95 1z3rA2 ASP 23 H -0.09 0.14 0.16 -0.55 8.40 8.06 1z3rA2 ASP 23 HA -0.13 0.29 0.78 -0.75 4.63 4.82 1z3rA2 ASP 23 HB2 0.37 0.07 0.18 -0.04 2.71 3.29 1z3rA2 ASP 23 HB3 0.10 0.04 0.12 -0.04 2.70 2.91 1z3rA2 SER 24 H -0.15 0.45 0.31 -0.55 8.46 8.53 1z3rA2 SER 24 HA -0.18 0.18 0.54 -0.75 4.49 4.28 1z3rA2 SER 24 HB2 -0.68 0.08 -0.00 -0.04 3.95 3.31 1z3rA2 SER 24 HB3 -0.19 0.08 -0.04 -0.04 3.93 3.73 1z3rA2 GLY 25 H -0.10 -0.06 -0.08 -0.55 8.43 7.65 1z3rA2 GLY 25 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 1z3rA2 GLY 25 HA3 -0.07 0.25 0.68 -0.51 4.01 4.35 1z3rA2 HIS 26 H -0.18 -0.05 -0.02 -0.55 8.41 7.62 1z3rA2 HIS 26 HA 0.02 0.27 0.78 -0.75 4.63 4.95 1z3rA2 HIS 26 HB2 0.02 -0.08 -0.00 -0.04 3.26 3.16 1z3rA2 HIS 26 HB3 0.02 0.09 0.12 -0.04 3.20 3.38 1z3rA2 HIS 26 HD2 0.02 0.12 -0.42 -0.04 6.97 6.65 1z3rA2 HIS 26 HE1 0.04 0.03 -0.07 -0.04 7.75 7.70 1z3rA2 ASP 27 H 0.07 -0.04 0.05 -0.55 8.40 7.93 1z3rA2 ASP 27 HA 0.12 0.01 0.35 -0.75 4.63 4.36 1z3rA2 ASP 27 HB2 0.08 0.18 0.18 -0.04 2.71 3.11 1z3rA2 ASP 27 HB3 0.09 0.11 0.25 -0.04 2.70 3.10 1z3rA2 THR 28 H 0.08 -0.23 -0.45 -0.55 8.28 7.13 1z3rA2 THR 28 HA 0.05 0.22 0.83 -0.75 4.39 4.73 1z3rA2 THR 28 HB 0.03 0.11 0.02 -0.04 4.32 4.44 1z3rA2 THR 28 HG23 0.10 0.05 -0.09 -0.04 1.22 1.24 1z3rA2 VAL 29 H -0.08 0.91 0.35 -0.55 8.24 8.86 1z3rA2 VAL 29 HA -0.45 0.24 0.82 -0.75 4.13 3.99 1z3rA2 VAL 29 HB -0.26 -0.05 0.01 -0.04 2.12 1.78 1z3rA2 VAL 29 HG13 -1.15 0.00 -0.26 -0.04 0.97 -0.48 1z3rA2 VAL 29 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 1z3rA2 VAL 30 H -0.36 0.73 0.33 -0.55 8.24 8.39 1z3rA2 VAL 30 HA -0.31 0.29 1.07 -0.75 4.13 4.42 1z3rA2 VAL 30 HB -0.06 0.06 0.12 -0.04 2.12 2.20 1z3rA2 VAL 30 HG13 -0.00 -0.03 0.00 -0.04 0.97 0.90 1z3rA2 VAL 30 HG23 -0.08 -0.00 -0.08 -0.04 0.95 0.74 1z3rA2 MET 31 H -0.39 0.53 0.33 -0.55 8.47 8.39 1z3rA2 MET 31 HA -0.13 0.20 0.35 -0.75 4.52 4.19 1z3rA2 MET 31 HB2 0.02 0.09 -0.00 -0.04 2.15 2.22 1z3rA2 MET 31 HB3 -0.23 -0.05 -0.30 -0.04 2.03 1.42 1z3rA2 MET 31 HG2 -0.12 -0.06 -0.16 -0.04 2.63 2.26 1z3rA2 MET 31 HG3 0.22 0.03 -0.30 -0.04 2.56 2.46 1z3rA2 MET 31 HE3 -0.20 -0.02 -0.37 -0.04 2.10 1.47 1z3rA2 GLU 32 H 0.18 0.77 0.29 -0.55 8.60 9.30 1z3rA2 GLU 32 HA 0.12 0.38 0.90 -0.75 4.29 4.93 1z3rA2 GLU 32 HB2 0.25 -0.02 -0.43 -0.04 2.09 1.86 1z3rA2 GLU 32 HB3 0.17 -0.10 -0.16 -0.04 1.99 1.86 1z3rA2 GLU 32 HG2 0.18 0.07 -0.11 -0.04 2.34 2.45 1z3rA2 GLU 32 HG3 0.34 -0.03 -0.18 -0.04 2.34 2.43 1z3rA2 VAL 33 H 0.13 0.65 0.33 -0.55 8.24 8.80 1z3rA2 VAL 33 HA 0.15 -0.08 1.13 -0.75 4.13 4.58 1z3rA2 VAL 33 HB 0.13 0.03 0.06 -0.04 2.12 2.31 1z3rA2 VAL 33 HG13 -0.30 -0.02 -0.24 -0.04 0.97 0.36 1z3rA2 VAL 33 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.79 1z3rA2 ALA 34 H 0.16 0.70 0.36 -0.55 8.40 9.06 1z3rA2 ALA 34 HA 0.15 0.15 0.77 -0.75 4.34 4.65 1z3rA2 ALA 34 HB3 0.08 0.02 -0.02 -0.04 1.41 1.45 1z3rA2 PHE 35 H 0.11 0.25 0.11 -0.55 8.34 8.26 1z3rA2 PHE 35 HA -0.28 0.14 0.71 -0.75 4.62 4.44 1z3rA2 PHE 35 HB2 -0.16 -0.01 -0.31 -0.04 3.15 2.62 1z3rA2 PHE 35 HB3 -0.12 0.07 0.00 -0.04 3.06 2.97 1z3rA2 PHE 35 HD2 -0.98 0.10 -0.24 -0.04 7.28 6.12 1z3rA2 PHE 35 HE2 -0.42 0.18 -0.13 -0.04 7.38 6.98 1z3rA2 PHE 35 HZ -0.21 -0.27 0.09 -0.04 7.32 6.88 1z3rA2 SER 36 H -0.55 0.71 0.23 -0.55 8.46 8.31 1z3rA2 SER 36 HA -0.33 0.11 0.35 -0.75 4.49 3.86 1z3rA2 SER 36 HB2 -0.29 -0.08 0.11 -0.04 3.95 3.65 1z3rA2 SER 36 HB3 -0.20 -0.04 0.15 -0.04 3.93 3.80 1z3rA2 GLY 37 H -2.33 0.01 -0.36 -0.55 8.43 5.19 1z3rA2 GLY 37 HA2 -0.37 0.14 0.71 -0.51 4.01 3.99 1z3rA2 GLY 37 HA3 -0.60 -0.15 0.35 -0.51 4.01 3.10 1z3rA2 THR 38 H 0.03 -0.02 0.08 -0.55 8.28 7.82 1z3rA2 THR 38 HA -0.02 0.04 0.28 -0.75 4.39 3.94 1z3rA2 THR 38 HB 0.09 0.08 -0.19 -0.04 4.32 4.26 1z3rA2 THR 38 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1z3rA2 LYS 39 H -0.02 0.22 0.12 -0.55 8.42 8.19 1z3rA2 LYS 39 HA 0.01 0.08 0.16 -0.75 4.32 3.81 1z3rA2 LYS 39 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.80 1z3rA2 LYS 39 HB3 -0.02 -0.19 -0.13 -0.04 1.79 1.41 1z3rA2 LYS 39 HG2 -0.00 0.05 -0.35 -0.04 1.46 1.11 1z3rA2 LYS 39 HG3 0.00 0.00 -0.18 -0.04 1.46 1.25 1z3rA2 LYS 39 HD2 0.07 0.01 -0.29 -0.04 1.69 1.44 1z3rA2 LYS 39 HD3 0.14 0.10 -0.06 -0.04 1.68 1.83 1z3rA2 LYS 39 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.91 1z3rA2 LYS 39 HE3 0.20 -0.18 -0.04 -0.04 2.99 2.93 1z3rA2 PRO 40 HA -0.13 0.20 0.50 -0.51 4.44 4.50 1z3rA2 PRO 40 HB2 -1.06 0.07 0.01 -0.04 2.28 1.25 1z3rA2 PRO 40 HB3 -0.48 -0.07 0.14 -0.04 2.02 1.57 1z3rA2 PRO 40 HG2 -0.65 0.00 -0.02 -0.04 2.03 1.32 1z3rA2 PRO 40 HG3 -0.78 0.01 0.07 -0.04 2.03 1.29 1z3rA2 PRO 40 HD2 -0.18 0.10 0.29 -0.04 3.68 3.85 1z3rA2 PRO 40 HD3 -0.19 0.07 0.28 -0.04 3.65 3.76 1z3rA2 CYS 41 H -0.06 0.63 0.31 -0.55 8.50 8.83 1z3rA2 CYS 41 HA -0.00 0.07 0.10 -0.75 4.58 4.00 1z3rA2 CYS 41 HB2 -0.04 0.08 -0.19 -0.04 2.97 2.78 1z3rA2 CYS 41 HB3 -0.00 0.09 -0.02 -0.04 2.97 3.00 1z3rA2 ARG 42 H 0.06 0.84 0.10 -0.55 8.46 8.91 1z3rA2 ARG 42 HA 0.06 0.18 0.85 -0.75 4.34 4.68 1z3rA2 ARG 42 HB2 0.07 0.07 -0.05 -0.04 1.90 1.94 1z3rA2 ARG 42 HB3 0.04 0.01 -0.17 -0.04 1.80 1.64 1z3rA2 ARG 42 HG2 -0.00 -0.13 -0.44 -0.04 1.67 1.05 1z3rA2 ARG 42 HG3 0.00 0.19 -0.08 -0.04 1.67 1.74 1z3rA2 ARG 42 HD2 -0.01 -0.06 -0.08 -0.04 3.22 3.03 1z3rA2 ARG 42 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 1z3rA2 ILE 43 H -0.00 0.74 0.19 -0.55 8.25 8.62 1z3rA2 ILE 43 HA -0.01 0.03 0.31 -0.75 4.18 3.76 1z3rA2 ILE 43 HB -0.09 0.04 -0.04 -0.04 1.89 1.76 1z3rA2 ILE 43 HG12 0.04 -0.02 -0.26 -0.04 1.49 1.20 1z3rA2 ILE 43 HG13 0.01 0.01 -0.43 -0.04 1.21 0.76 1z3rA2 ILE 43 HG23 -0.39 -0.00 -0.26 -0.04 0.93 0.24 1z3rA2 ILE 43 HD13 0.02 0.01 -0.29 -0.04 0.88 0.58 1z3rA2 PRO 44 HA -0.05 0.12 0.51 -0.51 4.44 4.51 1z3rA2 PRO 44 HB2 -0.04 0.01 0.15 -0.04 2.28 2.35 1z3rA2 PRO 44 HB3 -0.02 0.04 0.12 -0.04 2.02 2.11 1z3rA2 PRO 44 HG2 -0.05 -0.11 0.11 -0.04 2.03 1.94 1z3rA2 PRO 44 HG3 0.08 0.23 0.04 -0.04 2.03 2.33 1z3rA2 PRO 44 HD2 -0.02 0.02 0.07 -0.04 3.68 3.71 1z3rA2 PRO 44 HD3 0.01 0.16 0.30 -0.04 3.65 4.09 1z3rA2 VAL 45 H -0.07 0.40 0.29 -0.55 8.24 8.31 1z3rA2 VAL 45 HA -0.08 0.27 0.79 -0.75 4.13 4.36 1z3rA2 VAL 45 HB -0.08 0.13 0.06 -0.04 2.12 2.19 1z3rA2 VAL 45 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 1z3rA2 VAL 45 HG23 -0.17 -0.02 -0.20 -0.04 0.95 0.52 1z3rA2 ARG 46 H 0.02 0.54 0.30 -0.55 8.46 8.77 1z3rA2 ARG 46 HA 0.01 0.06 0.59 -0.75 4.34 4.24 1z3rA2 ARG 46 HB2 -0.00 -0.06 0.00 -0.04 1.90 1.80 1z3rA2 ARG 46 HB3 -0.03 0.12 -0.13 -0.04 1.80 1.71 1z3rA2 ARG 46 HG2 -0.01 0.01 -0.12 -0.04 1.67 1.51 1z3rA2 ARG 46 HG3 0.05 -0.03 -0.24 -0.04 1.67 1.41 1z3rA2 ARG 46 HD2 -0.18 0.05 -0.14 -0.04 3.22 2.90 1z3rA2 ARG 46 HD3 -0.12 -0.01 -0.14 -0.04 3.22 2.91 1z3rA2 ALA 47 H 0.04 0.07 0.21 -0.55 8.40 8.18 1z3rA2 ALA 47 HA 0.14 0.23 0.74 -0.75 4.34 4.69 1z3rA2 ALA 47 HB3 0.07 0.00 -0.10 -0.04 1.41 1.35 1z3rA2 VAL 48 H 0.15 0.76 0.07 -0.55 8.24 8.67 1z3rA2 VAL 48 HA 0.05 0.37 1.04 -0.75 4.13 4.83 1z3rA2 VAL 48 HB 0.04 0.13 0.01 -0.04 2.12 2.26 1z3rA2 VAL 48 HG13 0.02 0.06 -0.35 -0.04 0.97 0.66 1z3rA2 VAL 48 HG23 0.20 0.03 0.03 -0.04 0.95 1.17 1z3rA2 ALA 49 H 0.04 0.29 0.17 -0.55 8.40 8.35 1z3rA2 ALA 49 HA 0.04 0.11 0.55 -0.75 4.34 4.29 1z3rA2 ALA 49 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 1z3rA2 HIS 50 H 0.10 0.65 0.29 -0.55 8.41 8.91 1z3rA2 HIS 50 HA -0.00 -0.02 0.30 -0.75 4.63 4.15 1z3rA2 HIS 50 HB2 -0.05 0.04 0.12 -0.04 3.26 3.32 1z3rA2 HIS 50 HB3 -0.02 -0.01 0.24 -0.04 3.20 3.38 1z3rA2 HIS 50 HD2 0.01 0.03 -0.22 -0.04 6.97 6.73 1z3rA2 HIS 50 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.69 1z3rA2 GLY 51 H -0.04 0.17 0.30 -0.55 8.43 8.31 1z3rA2 GLY 51 HA2 0.02 -0.02 0.34 -0.51 4.01 3.83 1z3rA2 GLY 51 HA3 0.06 0.15 0.67 -0.51 4.01 4.38 1z3rA2 ALA 52 H 0.01 0.61 0.08 -0.55 8.40 8.55 1z3rA2 ALA 52 HA 0.00 0.15 0.81 -0.75 4.34 4.55 1z3rA2 ALA 52 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1z3rA2 PRO 53 HA 0.02 0.11 0.33 -0.51 4.44 4.39 1z3rA2 PRO 53 HB2 -0.02 0.07 0.00 -0.04 2.28 2.28 1z3rA2 PRO 53 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 1z3rA2 PRO 53 HG2 -0.01 0.03 -0.02 -0.04 2.03 1.99 1z3rA2 PRO 53 HG3 -0.01 0.05 0.00 -0.04 2.03 2.04 1z3rA2 PRO 53 HD2 -0.01 0.16 0.11 -0.04 3.68 3.90 1z3rA2 PRO 53 HD3 -0.01 0.09 -0.07 -0.04 3.65 3.62 1z3rA2 ASP 54 H -0.01 0.04 -0.45 -0.55 8.40 7.43 1z3rA2 ASP 54 HA -0.04 0.09 0.45 -0.75 4.63 4.38 1z3rA2 ASP 54 HB2 -0.01 0.03 -0.09 -0.04 2.71 2.60 1z3rA2 ASP 54 HB3 -0.02 0.01 0.05 -0.04 2.70 2.71 1z3rA2 VAL 55 H -0.00 0.44 -0.24 -0.55 8.24 7.88 1z3rA2 VAL 55 HA -0.01 0.12 0.71 -0.75 4.13 4.19 1z3rA2 VAL 55 HB 0.01 0.02 0.16 -0.04 2.12 2.27 1z3rA2 VAL 55 HG13 0.01 0.01 -0.14 -0.04 0.97 0.80 1z3rA2 VAL 55 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 1z3rA2 ASP 56 H -0.01 0.19 0.16 -0.55 8.40 8.19 1z3rA2 ASP 56 HA 0.02 0.18 0.74 -0.75 4.63 4.80 1z3rA2 ASP 56 HB2 -0.01 0.06 0.13 -0.04 2.71 2.84 1z3rA2 ASP 56 HB3 -0.01 0.04 0.16 -0.04 2.70 2.85 1z3rA2 VAL 57 H 0.03 0.68 0.43 -0.55 8.24 8.83 1z3rA2 VAL 57 HA 0.02 0.17 0.74 -0.75 4.13 4.31 1z3rA2 VAL 57 HB 0.03 -0.01 0.19 -0.04 2.12 2.29 1z3rA2 VAL 57 HG13 0.03 0.04 -0.08 -0.04 0.97 0.92 1z3rA2 VAL 57 HG23 0.05 0.03 -0.11 -0.04 0.95 0.88 1z3rA2 ALA 58 H 0.02 -0.03 0.09 -0.55 8.40 7.93 1z3rA2 ALA 58 HA 0.02 0.12 0.40 -0.75 4.34 4.12 1z3rA2 ALA 58 HB3 0.01 0.00 0.03 -0.04 1.41 1.40 1z3rA2 MET 59 H 0.02 0.73 0.39 -0.55 8.47 9.06 1z3rA2 MET 59 HA 0.00 0.09 0.80 -0.75 4.52 4.66 1z3rA2 MET 59 HB2 0.02 0.08 0.24 -0.04 2.15 2.44 1z3rA2 MET 59 HB3 0.01 -0.00 0.08 -0.04 2.03 2.07 1z3rA2 MET 59 HG2 0.01 -0.01 -0.01 -0.04 2.63 2.57 1z3rA2 MET 59 HG3 0.01 0.04 -0.14 -0.04 2.56 2.44 1z3rA2 MET 59 HE3 0.02 0.03 -0.02 -0.04 2.10 2.09 1z3rA2 LEU 60 H -0.01 0.28 0.11 -0.55 8.37 8.20 1z3rA2 LEU 60 HA -0.03 -0.06 0.56 -0.75 4.35 4.07 1z3rA2 LEU 60 HB2 -0.01 -0.05 0.14 -0.04 1.64 1.67 1z3rA2 LEU 60 HB3 -0.03 0.28 0.07 -0.04 1.64 1.92 1z3rA2 LEU 60 HG -0.02 -0.06 -0.05 -0.04 1.64 1.46 1z3rA2 LEU 60 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.94 1z3rA2 LEU 60 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 1z3rA2 ILE 61 H -0.02 0.46 0.41 -0.55 8.25 8.55 1z3rA2 ILE 61 HA 0.01 0.10 0.65 -0.75 4.18 4.19 1z3rA2 ILE 61 HB 0.02 -0.07 -0.13 -0.04 1.89 1.66 1z3rA2 ILE 61 HG12 0.00 -0.07 -0.14 -0.04 1.49 1.25 1z3rA2 ILE 61 HG13 0.03 -0.06 -0.17 -0.04 1.21 0.97 1z3rA2 ILE 61 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 1z3rA2 ILE 61 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1z3rA2 THR 62 H -0.02 0.38 0.27 -0.55 8.28 8.37 1z3rA2 THR 62 HA 0.03 0.16 0.81 -0.75 4.39 4.64 1z3rA2 THR 62 HB 0.03 -0.11 0.13 -0.04 4.32 4.33 1z3rA2 THR 62 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1z3rA2 PRO 63 HA -0.00 0.04 0.31 -0.51 4.44 4.28 1z3rA2 PRO 63 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 1z3rA2 PRO 63 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1z3rA2 PRO 63 HG2 0.02 0.01 0.07 -0.04 2.03 2.10 1z3rA2 PRO 63 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1z3rA2 PRO 63 HD2 0.05 0.09 0.16 -0.04 3.68 3.94 1z3rA2 PRO 63 HD3 0.04 0.13 0.20 -0.04 3.65 3.98 1z3rA2 ASN 64 H -0.01 0.05 0.13 -0.55 8.53 8.14 1z3rA2 ASN 64 HA -0.02 0.06 0.44 -0.75 4.76 4.49 1z3rA2 ASN 64 HB2 -0.02 -0.03 0.14 -0.04 2.88 2.93 1z3rA2 ASN 64 HB3 -0.03 0.01 0.13 -0.04 2.79 2.86 1z3rA2 ASN 64 HD21 -0.03 -0.04 -0.46 -0.04 7.03 6.47 1z3rA2 ASN 64 HD22 -0.04 0.27 -0.37 -0.04 7.74 7.55 1z3rA2 PRO 65 HA 0.02 0.09 0.29 -0.51 4.44 4.32 1z3rA2 PRO 65 HB2 -0.03 -0.06 -0.08 -0.04 2.28 2.07 1z3rA2 PRO 65 HB3 -0.04 0.12 0.11 -0.04 2.02 2.16 1z3rA2 PRO 65 HG2 -0.05 0.05 0.17 -0.04 2.03 2.16 1z3rA2 PRO 65 HG3 -0.06 -0.01 0.06 -0.04 2.03 1.97 1z3rA2 PRO 65 HD2 -0.03 0.04 0.24 -0.04 3.68 3.90 1z3rA2 PRO 65 HD3 -0.03 0.22 0.24 -0.04 3.65 4.04 1z3rA2 THR 66 H 0.06 0.19 0.26 -0.55 8.28 8.24 1z3rA2 THR 66 HA 0.07 0.15 1.06 -0.75 4.39 4.91 1z3rA2 THR 66 HB 0.22 0.02 0.04 -0.04 4.32 4.56 1z3rA2 THR 66 HG23 0.13 0.00 -0.23 -0.04 1.22 1.08 1z3rA2 MET 67 H 0.05 0.83 0.34 -0.55 8.47 9.14 1z3rA2 MET 67 HA 0.09 0.02 0.89 -0.75 4.52 4.76 1z3rA2 MET 67 HB2 0.02 -0.04 -0.05 -0.04 2.15 2.04 1z3rA2 MET 67 HB3 0.08 0.07 0.00 -0.04 2.03 2.14 1z3rA2 MET 67 HG2 0.14 -0.02 0.02 -0.04 2.63 2.73 1z3rA2 MET 67 HG3 0.23 -0.07 -0.10 -0.04 2.56 2.58 1z3rA2 MET 67 HE3 0.12 0.00 -0.02 -0.04 2.10 2.16 1z3rA2 GLU 68 H 0.07 0.43 0.23 -0.55 8.60 8.78 1z3rA2 GLU 68 HA -0.01 0.06 0.85 -0.75 4.29 4.43 1z3rA2 GLU 68 HB2 0.05 0.11 -0.29 -0.04 2.09 1.92 1z3rA2 GLU 68 HB3 0.03 -0.18 -0.01 -0.04 1.99 1.79 1z3rA2 GLU 68 HG2 0.12 0.04 -0.30 -0.04 2.34 2.16 1z3rA2 GLU 68 HG3 0.10 -0.07 -0.65 -0.04 2.34 1.67 1z3rA2 ASN 69 H -0.02 0.11 0.14 -0.55 8.53 8.23 1z3rA2 ASN 69 HA 0.00 0.20 0.73 -0.75 4.76 4.94 1z3rA2 ASN 69 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 1z3rA2 ASN 69 HB3 -0.02 0.06 0.08 -0.04 2.79 2.87 1z3rA2 ASN 69 HD21 -0.04 0.11 -0.10 -0.04 7.03 6.96 1z3rA2 ASN 69 HD22 -0.06 -0.01 -0.04 -0.04 7.74 7.59 1z3rA2 ASN 70 H 0.02 -0.03 -0.16 -0.55 8.53 7.82 1z3rA2 ASN 70 HA 0.02 0.19 0.74 -0.75 4.76 4.95 1z3rA2 ASN 70 HB2 0.03 0.03 0.15 -0.04 2.88 3.04 1z3rA2 ASN 70 HB3 0.02 -0.01 -0.12 -0.04 2.79 2.64 1z3rA2 ASN 70 HD21 0.02 -0.10 -0.01 -0.04 7.03 6.89 1z3rA2 ASN 70 HD22 0.08 0.00 -0.02 -0.04 7.74 7.76 1z3rA2 GLY 71 H 0.03 0.23 -0.18 -0.55 8.43 7.98 1z3rA2 GLY 71 HA2 0.04 0.04 0.24 -0.51 4.01 3.81 1z3rA2 GLY 71 HA3 0.04 0.20 0.69 -0.51 4.01 4.44 1z3rA2 GLY 72 H 0.07 0.12 0.14 -0.55 8.43 8.21 1z3rA2 GLY 72 HA2 0.10 0.10 0.35 -0.51 4.01 4.04 1z3rA2 GLY 72 HA3 0.09 -0.03 0.49 -0.51 4.01 4.05 1z3rA2 GLY 73 H 0.10 0.70 0.41 -0.55 8.43 9.09 1z3rA2 GLY 73 HA2 0.11 -0.03 0.35 -0.51 4.01 3.92 1z3rA2 GLY 73 HA3 0.13 0.33 0.74 -0.51 4.01 4.70 1z3rA2 PHE 74 H 0.20 0.05 -0.12 -0.55 8.34 7.92 1z3rA2 PHE 74 HA 0.03 0.25 0.83 -0.75 4.62 4.97 1z3rA2 PHE 74 HB2 0.02 0.02 -0.00 -0.04 3.15 3.15 1z3rA2 PHE 74 HB3 0.02 -0.04 0.05 -0.04 3.06 3.05 1z3rA2 PHE 74 HD2 0.01 -0.01 -0.10 -0.04 7.28 7.13 1z3rA2 PHE 74 HE2 -0.02 -0.04 -0.09 -0.04 7.38 7.20 1z3rA2 PHE 74 HZ -0.02 -0.05 -0.04 -0.04 7.32 7.17 1z3rA2 ILE 75 H -1.23 0.48 0.36 -0.55 8.25 7.31 1z3rA2 ILE 75 HA -0.28 0.15 0.76 -0.75 4.18 4.05 1z3rA2 ILE 75 HB -0.26 -0.06 -0.09 -0.04 1.89 1.44 1z3rA2 ILE 75 HG12 -0.11 0.12 -0.48 -0.04 1.49 0.98 1z3rA2 ILE 75 HG13 -0.14 0.05 -0.41 -0.04 1.21 0.67 1z3rA2 ILE 75 HG23 -0.13 0.01 -0.13 -0.04 0.93 0.63 1z3rA2 ILE 75 HD13 -0.08 -0.01 -0.21 -0.04 0.88 0.53 1z3rA2 GLU 76 H -0.20 0.28 0.21 -0.55 8.60 8.34 1z3rA2 GLU 76 HA -0.22 0.33 0.69 -0.75 4.29 4.34 1z3rA2 GLU 76 HB2 -0.03 0.05 -0.01 -0.04 2.09 2.06 1z3rA2 GLU 76 HB3 -0.00 -0.09 0.08 -0.04 1.99 1.94 1z3rA2 GLU 76 HG2 0.01 0.01 -0.16 -0.04 2.34 2.16 1z3rA2 GLU 76 HG3 -0.03 0.01 -0.15 -0.04 2.34 2.13 1z3rA2 MET 77 H -0.12 0.73 0.31 -0.55 8.47 8.85 1z3rA2 MET 77 HA -0.03 0.06 0.77 -0.75 4.52 4.56 1z3rA2 MET 77 HB2 -0.02 0.00 -0.23 -0.04 2.15 1.86 1z3rA2 MET 77 HB3 -0.05 0.03 -0.22 -0.04 2.03 1.75 1z3rA2 MET 77 HG2 -0.12 0.03 -0.16 -0.04 2.63 2.34 1z3rA2 MET 77 HG3 -0.09 -0.02 -0.18 -0.04 2.56 2.23 1z3rA2 MET 77 HE3 -0.03 0.01 -0.23 -0.04 2.10 1.81 1z3rA2 GLN 78 H 0.00 0.72 0.26 -0.55 8.47 8.90 1z3rA2 GLN 78 HA 0.04 0.08 0.77 -0.75 4.36 4.50 1z3rA2 GLN 78 HB2 0.03 -0.06 -0.01 -0.04 2.15 2.07 1z3rA2 GLN 78 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1z3rA2 GLN 78 HG2 0.05 0.05 0.06 -0.04 2.40 2.52 1z3rA2 GLN 78 HG3 0.07 0.11 0.28 -0.04 2.39 2.81 1z3rA2 GLN 78 HE21 0.08 0.52 -0.30 -0.04 6.97 7.23 1z3rA2 GLN 78 HE22 0.06 -0.03 -0.09 -0.04 7.69 7.59 1z3rA2 LEU 79 H 0.09 0.27 0.18 -0.55 8.37 8.36 1z3rA2 LEU 79 HA 0.06 0.28 0.77 -0.75 4.35 4.71 1z3rA2 LEU 79 HB2 0.19 -0.03 -0.17 -0.04 1.64 1.59 1z3rA2 LEU 79 HB3 0.12 0.13 -0.13 -0.04 1.64 1.71 1z3rA2 LEU 79 HG 0.07 0.05 -0.35 -0.04 1.64 1.37 1z3rA2 LEU 79 HD13 0.03 0.00 -0.44 -0.04 0.93 0.48 1z3rA2 LEU 79 HD23 0.20 -0.01 -0.20 -0.04 0.89 0.84 1z3rA2 PRO 80 HA 0.04 0.07 0.50 -0.51 4.44 4.54 1z3rA2 PRO 80 HB2 0.03 0.01 -0.05 -0.04 2.28 2.22 1z3rA2 PRO 80 HB3 0.02 0.03 0.05 -0.04 2.02 2.09 1z3rA2 PRO 80 HG2 0.03 -0.00 0.05 -0.04 2.03 2.07 1z3rA2 PRO 80 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1z3rA2 PRO 80 HD2 0.06 0.04 0.12 -0.04 3.68 3.86 1z3rA2 PRO 80 HD3 0.04 0.23 0.23 -0.04 3.65 4.12 1z3rA2 PRO 81 HA 0.01 0.04 0.19 -0.51 4.44 4.16 1z3rA2 PRO 81 HB2 0.01 -0.02 0.03 -0.04 2.28 2.25 1z3rA2 PRO 81 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1z3rA2 PRO 81 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 1z3rA2 PRO 81 HG3 0.04 -0.01 -0.23 -0.04 2.03 1.78 1z3rA2 PRO 81 HD2 0.02 0.05 0.19 -0.04 3.68 3.91 1z3rA2 PRO 81 HD3 0.04 0.25 0.22 -0.04 3.65 4.11 1z3rA2 GLY 82 H -0.06 0.50 0.26 -0.55 8.43 8.58 1z3rA2 GLY 82 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.82 1z3rA2 GLY 82 HA3 -0.02 0.17 0.62 -0.51 4.01 4.27 1z3rA2 ASP 83 H -0.05 0.13 0.15 -0.55 8.40 8.09 1z3rA2 ASP 83 HA -0.51 0.13 0.58 -0.75 4.63 4.07 1z3rA2 ASP 83 HB2 -0.14 0.01 0.07 -0.04 2.71 2.61 1z3rA2 ASP 83 HB3 -0.06 -0.01 0.16 -0.04 2.70 2.75 1z3rA2 ASN 84 H -0.24 0.63 0.26 -0.55 8.53 8.64 1z3rA2 ASN 84 HA 0.02 0.10 0.68 -0.75 4.76 4.80 1z3rA2 ASN 84 HB2 0.16 0.05 0.10 -0.04 2.88 3.14 1z3rA2 ASN 84 HB3 0.10 -0.09 -0.25 -0.04 2.79 2.51 1z3rA2 ASN 84 HD21 -0.04 0.21 -0.10 -0.04 7.03 7.06 1z3rA2 ASN 84 HD22 0.03 0.60 -0.18 -0.04 7.74 8.15 1z3rA2 ILE 85 H 0.03 0.74 0.13 -0.55 8.25 8.60 1z3rA2 ILE 85 HA -0.04 0.12 0.72 -0.75 4.18 4.23 1z3rA2 ILE 85 HB 0.08 0.04 0.15 -0.04 1.89 2.12 1z3rA2 ILE 85 HG12 -0.08 0.01 -0.07 -0.04 1.49 1.31 1z3rA2 ILE 85 HG13 -0.08 -0.08 -0.12 -0.04 1.21 0.89 1z3rA2 ILE 85 HG23 -0.25 -0.00 -0.19 -0.04 0.93 0.44 1z3rA2 ILE 85 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.68 1z3rA2 ILE 86 H 0.08 0.71 0.42 -0.55 8.25 8.91 1z3rA2 ILE 86 HA 0.16 0.06 0.90 -0.75 4.18 4.55 1z3rA2 ILE 86 HB 0.15 -0.01 0.12 -0.04 1.89 2.11 1z3rA2 ILE 86 HG12 0.13 -0.11 -0.14 -0.04 1.49 1.33 1z3rA2 ILE 86 HG13 0.19 0.16 0.06 -0.04 1.21 1.57 1z3rA2 ILE 86 HG23 0.13 0.01 -0.14 -0.04 0.93 0.89 1z3rA2 ILE 86 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1z3rA2 TYR 87 H 0.24 0.71 0.40 -0.55 8.29 9.09 1z3rA2 TYR 87 HA 0.06 0.23 0.82 -0.75 4.56 4.92 1z3rA2 TYR 87 HB2 -0.01 -0.07 0.03 -0.04 3.06 2.98 1z3rA2 TYR 87 HB3 -0.05 0.15 -0.19 -0.04 2.98 2.85 1z3rA2 TYR 87 HD2 0.00 0.06 -0.29 -0.04 7.15 6.89 1z3rA2 TYR 87 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 1z3rA2 VAL 88 H -0.08 0.81 -0.06 -0.55 8.24 8.36 1z3rA2 VAL 88 HA -0.38 0.16 0.58 -0.75 4.13 3.73 1z3rA2 VAL 88 HB -0.88 -0.05 -0.04 -0.04 2.12 1.10 1z3rA2 VAL 88 HG13 -1.48 -0.02 -0.19 -0.04 0.97 -0.75 1z3rA2 VAL 88 HG23 -0.49 0.01 -0.37 -0.04 0.95 0.06 1z3rA2 GLY 89 H -0.18 0.81 0.12 -0.55 8.43 8.63 1z3rA2 GLY 89 HA2 -0.01 0.02 0.41 -0.51 4.01 3.92 1z3rA2 GLY 89 HA3 0.07 0.02 0.84 -0.51 4.01 4.43 1z3rA2 GLU 90 H 0.11 0.63 0.41 -0.55 8.60 9.19 1z3rA2 GLU 90 HA 0.29 0.16 0.72 -0.75 4.29 4.70 1z3rA2 GLU 90 HB2 0.08 -0.08 -0.01 -0.04 2.09 2.04 1z3rA2 GLU 90 HB3 0.10 0.00 0.01 -0.04 1.99 2.07 1z3rA2 GLU 90 HG2 0.06 -0.05 -0.01 -0.04 2.34 2.31 1z3rA2 GLU 90 HG3 0.17 -0.00 0.07 -0.04 2.34 2.53 1z3rA2 LEU 91 H 0.04 0.30 0.15 -0.55 8.37 8.31 1z3rA2 LEU 91 HA -0.01 0.04 0.63 -0.75 4.35 4.25 1z3rA2 LEU 91 HB2 -0.07 0.02 0.11 -0.04 1.64 1.66 1z3rA2 LEU 91 HB3 -0.35 0.09 0.06 -0.04 1.64 1.39 1z3rA2 LEU 91 HG -0.39 0.05 -0.06 -0.04 1.64 1.20 1z3rA2 LEU 91 HD13 -0.03 0.04 0.05 -0.04 0.93 0.94 1z3rA2 LEU 91 HD23 -0.95 -0.04 -0.32 -0.04 0.89 -0.46 1z3rA2 LYS 92 H 0.07 0.17 0.18 -0.55 8.42 8.29 1z3rA2 LYS 92 HA 0.07 0.28 0.84 -0.75 4.32 4.76 1z3rA2 LYS 92 HB2 -0.61 -0.02 -0.11 -0.04 1.87 1.09 1z3rA2 LYS 92 HB3 -1.03 0.10 -0.44 -0.04 1.79 0.38 1z3rA2 LYS 92 HG2 -0.06 -0.04 -0.04 -0.04 1.46 1.27 1z3rA2 LYS 92 HG3 -0.13 -0.08 -0.25 -0.04 1.46 0.96 1z3rA2 LYS 92 HD2 -0.09 -0.06 -0.08 -0.04 1.69 1.42 1z3rA2 LYS 92 HD3 -0.43 -0.01 -0.13 -0.04 1.68 1.07 1z3rA2 LYS 92 HE2 -0.10 0.22 -0.13 -0.04 2.99 2.95 1z3rA2 LYS 92 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 1z3rA2 HIS 93 H 0.19 0.67 0.27 -0.55 8.41 9.00 1z3rA2 HIS 93 HA 0.03 0.03 0.38 -0.75 4.63 4.32 1z3rA2 HIS 93 HB2 -0.36 0.07 -0.01 -0.04 3.26 2.92 1z3rA2 HIS 93 HB3 -0.28 -0.01 0.03 -0.04 3.20 2.90 1z3rA2 HIS 93 HD2 -0.19 0.02 0.11 -0.04 6.97 6.87 1z3rA2 HIS 93 HE1 0.07 0.01 0.05 -0.04 7.75 7.83 1z3rA2 GLN 94 H -0.49 0.16 0.11 -0.55 8.47 7.70 1z3rA2 GLN 94 HA -0.19 0.08 0.63 -0.75 4.36 4.12 1z3rA2 GLN 94 HB2 -0.21 0.01 0.16 -0.04 2.15 2.07 1z3rA2 GLN 94 HB3 -0.59 -0.01 -0.06 -0.04 2.02 1.33 1z3rA2 GLN 94 HG2 -0.15 0.00 -0.07 -0.04 2.40 2.14 1z3rA2 GLN 94 HG3 -0.13 -0.02 -0.03 -0.04 2.39 2.18 1z3rA2 GLN 94 HE21 0.06 -0.02 -0.06 -0.04 6.97 6.90 1z3rA2 GLN 94 HE22 0.18 0.01 -0.03 -0.04 7.69 7.82 1z3rA2 TRP 95 H -0.03 0.75 0.33 -0.55 7.97 8.46 1z3rA2 TRP 95 HA -0.03 0.13 0.83 -0.75 4.62 4.80 1z3rA2 TRP 95 HB2 -0.04 0.02 -0.03 -0.04 3.23 3.14 1z3rA2 TRP 95 HB3 -0.07 0.07 0.19 -0.04 3.23 3.38 1z3rA2 TRP 95 HD1 -0.03 -0.00 -0.15 -0.04 7.22 6.99 1z3rA2 TRP 95 HE1 -0.01 -0.01 -0.19 -0.04 10.20 9.95 1z3rA2 TRP 95 HE3 0.01 0.13 -0.06 -0.04 7.59 7.62 1z3rA2 TRP 95 HZ2 0.00 -0.06 -0.09 -0.04 7.44 7.26 1z3rA2 TRP 95 HZ3 0.00 0.05 0.05 -0.04 7.13 7.19 1z3rA2 TRP 95 HH2 0.00 -0.09 0.05 -0.04 7.19 7.11 1z3rA2 PHE 96 H -0.55 0.23 -0.01 -0.55 8.34 7.46 1z3rA2 PHE 96 HA -0.40 0.13 0.47 -0.75 4.62 4.07 1z3rA2 PHE 96 HB2 -0.49 0.01 0.15 -0.04 3.15 2.78 1z3rA2 PHE 96 HB3 -0.33 0.03 0.01 -0.04 3.06 2.72 1z3rA2 PHE 96 HD2 -0.18 0.03 -0.04 -0.04 7.28 7.05 1z3rA2 PHE 96 HE2 -0.10 0.02 -0.03 -0.04 7.38 7.23 1z3rA2 PHE 96 HZ -0.06 0.00 -0.04 -0.04 7.32 7.18 1z3rA2 GLN 97 H -0.46 0.77 0.25 -0.55 8.47 8.48 1z3rA2 GLN 97 HA -0.24 -0.02 0.37 -0.75 4.36 3.72 1z3rA2 GLN 97 HB2 0.21 -0.03 -0.07 -0.04 2.15 2.23 1z3rA2 GLN 97 HB3 -0.02 0.14 0.08 -0.04 2.02 2.18 1z3rA2 GLN 97 HG2 0.15 0.05 -0.67 -0.04 2.40 1.88 1z3rA2 GLN 97 HG3 0.10 -0.08 -0.51 -0.04 2.39 1.86 1z3rA2 GLN 97 HE21 0.13 0.10 0.08 -0.04 6.97 7.24 1z3rA2 GLN 97 HE22 0.18 0.48 0.23 -0.04 7.69 8.54 1z3rA2 LYS 98 H 0.13 0.22 0.22 -0.55 8.42 8.44 1z3rA2 LYS 98 HA 0.00 0.13 0.73 -0.75 4.32 4.43 1z3rA2 LYS 98 HB2 0.01 0.01 0.13 -0.04 1.87 1.97 1z3rA2 LYS 98 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.75 1z3rA2 LYS 98 HG2 0.12 -0.05 0.00 -0.04 1.46 1.49 1z3rA2 LYS 98 HG3 0.06 0.02 -0.15 -0.04 1.46 1.35 1z3rA2 LYS 98 HD2 0.03 0.03 0.00 -0.04 1.69 1.70 1z3rA2 LYS 98 HD3 0.08 -0.01 0.02 -0.04 1.68 1.73 1z3rA2 LYS 98 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1z3rA2 LYS 98 HE3 0.05 0.01 -0.00 -0.04 2.99 3.00 1z3rA2 GLY 99 H 0.03 0.34 0.07 -0.55 8.43 8.33 1z3rA2 GLY 99 HA2 0.05 0.04 0.23 -0.51 4.01 3.83 1z3rA2 GLY 99 HA3 0.06 0.24 0.39 -0.51 4.01 4.19