============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 12 0.840 19.840 -5.860 -6.500 -99.200 -91.000 PHE 15 1.000 17.144 -10.955 -16.719 -99.200 -91.000 HIS 43 0.900 -0.481 -9.743 9.135 -99.200 -91.000 PHE 45 1.000 4.421 -4.025 5.213 -99.200 -91.000 TYR 50 0.840 3.748 -1.434 11.199 -99.200 -91.000 PHE 67 1.000 9.104 -14.443 -12.458 -99.200 -91.000 TYR 68 0.840 4.696 -10.796 -12.437 -99.200 -91.000 TYR 81 0.840 -2.637 -15.749 -18.231 -99.200 -91.000 TYR 89 0.840 2.848 -19.536 -10.001 -99.200 -91.000 TYR 91 0.840 4.216 -14.254 -17.004 -99.200 -91.000 TYR 105 0.840 7.961 -19.334 3.166 -99.200 -91.000 TYR 111 0.840 8.001 -8.774 6.110 -99.200 -91.000 HIS 134 0.900 -15.567 11.250 -6.424 -99.200 -91.000 HIS 135 0.900 -19.967 3.472 -7.483 -99.200 -91.000 HIS 136 0.900 -12.864 6.110 -8.543 -99.200 -91.000 HIS 137 0.900 -14.984 0.771 -5.411 -99.200 -91.000 HIS 138 0.900 -16.747 -3.149 -12.593 -99.200 -91.000 HIS 139 0.900 -14.129 -8.220 -5.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ztsA10 MET 1 HA 0.01 -0.06 0.20 -0.75 4.52 3.92 1ztsA10 MET 1 HB2 0.03 -0.06 0.05 -0.04 2.15 2.13 1ztsA10 MET 1 HB3 0.02 0.16 -0.07 -0.04 2.03 2.10 1ztsA10 MET 1 HG2 0.01 -0.01 0.03 -0.04 2.63 2.63 1ztsA10 MET 1 HG3 0.01 -0.03 0.03 -0.04 2.56 2.53 1ztsA10 MET 1 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1ztsA10 LEU 2 H 0.05 0.13 0.07 -0.55 8.37 8.07 1ztsA10 LEU 2 HA 0.03 0.01 0.32 -0.75 4.35 3.95 1ztsA10 LEU 2 HB2 0.02 0.09 -0.54 -0.04 1.64 1.17 1ztsA10 LEU 2 HB3 0.00 -0.18 0.15 -0.04 1.64 1.58 1ztsA10 LEU 2 HG 0.04 0.03 0.03 -0.04 1.64 1.70 1ztsA10 LEU 2 HD13 0.02 0.00 -0.08 -0.04 0.93 0.84 1ztsA10 LEU 2 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 1ztsA10 LEU 3 H -0.03 0.06 0.11 -0.55 8.37 7.96 1ztsA10 LEU 3 HA -0.02 0.26 0.77 -0.75 4.35 4.61 1ztsA10 LEU 3 HB2 -0.06 -0.02 -0.09 -0.04 1.64 1.43 1ztsA10 LEU 3 HB3 -0.06 -0.03 0.13 -0.04 1.64 1.64 1ztsA10 LEU 3 HG -0.03 -0.02 0.10 -0.04 1.64 1.65 1ztsA10 LEU 3 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.76 1ztsA10 LEU 3 HD23 -0.06 0.02 0.04 -0.04 0.89 0.85 1ztsA10 ILE 4 H -0.01 0.17 0.04 -0.55 8.25 7.90 1ztsA10 ILE 4 HA -0.02 0.18 0.97 -0.75 4.18 4.56 1ztsA10 ILE 4 HB -0.01 0.02 0.03 -0.04 1.89 1.90 1ztsA10 ILE 4 HG12 -0.01 -0.09 0.03 -0.04 1.49 1.38 1ztsA10 ILE 4 HG13 0.00 0.05 -0.11 -0.04 1.21 1.11 1ztsA10 ILE 4 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.75 1ztsA10 ILE 4 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1ztsA10 THR 5 H -0.00 0.11 0.15 -0.55 8.28 7.99 1ztsA10 THR 5 HA 0.00 0.29 0.73 -0.75 4.39 4.66 1ztsA10 THR 5 HB 0.01 -0.20 0.08 -0.04 4.32 4.16 1ztsA10 THR 5 HG23 0.00 0.05 0.01 -0.04 1.22 1.24 1ztsA10 PRO 6 HA 0.02 0.15 0.33 -0.51 4.44 4.43 1ztsA10 PRO 6 HB2 0.02 0.08 0.04 -0.04 2.28 2.38 1ztsA10 PRO 6 HB3 0.02 -0.02 -0.04 -0.04 2.02 1.93 1ztsA10 PRO 6 HG2 0.01 -0.03 0.13 -0.04 2.03 2.10 1ztsA10 PRO 6 HG3 0.01 0.24 0.16 -0.04 2.03 2.40 1ztsA10 PRO 6 HD2 0.01 0.08 0.25 -0.04 3.68 3.97 1ztsA10 PRO 6 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 1ztsA10 ASP 7 H 0.01 0.12 -0.14 -0.55 8.40 7.86 1ztsA10 ASP 7 HA 0.02 0.20 0.43 -0.75 4.63 4.53 1ztsA10 ASP 7 HB2 0.01 -0.05 0.08 -0.04 2.71 2.70 1ztsA10 ASP 7 HB3 0.02 0.07 -0.07 -0.04 2.70 2.67 1ztsA10 GLU 8 H 0.02 0.07 -0.40 -0.55 8.60 7.74 1ztsA10 GLU 8 HA 0.03 0.13 0.42 -0.75 4.29 4.11 1ztsA10 GLU 8 HB2 0.01 -0.10 0.11 -0.04 2.09 2.07 1ztsA10 GLU 8 HB3 0.02 0.07 -0.07 -0.04 1.99 1.97 1ztsA10 GLU 8 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1ztsA10 GLU 8 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 1ztsA10 LEU 9 H 0.04 0.24 -0.30 -0.55 8.37 7.80 1ztsA10 LEU 9 HA 0.09 0.03 0.34 -0.75 4.35 4.05 1ztsA10 LEU 9 HB2 0.05 -0.01 0.06 -0.04 1.64 1.69 1ztsA10 LEU 9 HB3 0.05 0.21 0.12 -0.04 1.64 1.98 1ztsA10 LEU 9 HG 0.07 0.06 -0.36 -0.04 1.64 1.36 1ztsA10 LEU 9 HD13 0.11 -0.05 -0.06 -0.04 0.93 0.89 1ztsA10 LEU 9 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 1ztsA10 LYS 10 H 0.05 0.32 -0.28 -0.55 8.42 7.96 1ztsA10 LYS 10 HA 0.06 -0.01 0.32 -0.75 4.32 3.94 1ztsA10 LYS 10 HB2 0.03 -0.01 -0.04 -0.04 1.87 1.80 1ztsA10 LYS 10 HB3 0.04 0.12 -0.11 -0.04 1.79 1.80 1ztsA10 LYS 10 HG2 0.03 -0.00 0.11 -0.04 1.46 1.56 1ztsA10 LYS 10 HG3 0.03 0.11 -0.02 -0.04 1.46 1.53 1ztsA10 LYS 10 HD2 0.02 0.17 0.05 -0.04 1.69 1.90 1ztsA10 LYS 10 HD3 0.02 -0.14 0.03 -0.04 1.68 1.55 1ztsA10 LYS 10 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 1ztsA10 LYS 10 HE3 0.02 0.11 0.02 -0.04 2.99 3.09 1ztsA10 SER 11 H 0.06 0.19 -0.46 -0.55 8.46 7.70 1ztsA10 SER 11 HA 0.04 0.02 0.33 -0.75 4.49 4.12 1ztsA10 SER 11 HB2 0.04 0.07 0.16 -0.04 3.95 4.17 1ztsA10 SER 11 HB3 0.07 0.10 0.08 -0.04 3.93 4.13 1ztsA10 TYR 12 H 0.15 0.17 -0.65 -0.55 8.29 7.41 1ztsA10 TYR 12 HA 0.01 0.15 0.88 -0.75 4.56 4.84 1ztsA10 TYR 12 HB2 0.01 -0.04 -0.05 -0.04 3.06 2.93 1ztsA10 TYR 12 HB3 0.02 0.05 0.07 -0.04 2.98 3.08 1ztsA10 TYR 12 HD2 0.02 0.03 -0.09 -0.04 7.15 7.08 1ztsA10 TYR 12 HE2 0.02 -0.04 -0.08 -0.04 6.85 6.72 1ztsA10 SER 13 H 0.13 0.53 0.17 -0.55 8.46 8.75 1ztsA10 SER 13 HA -0.04 -0.08 0.38 -0.75 4.49 3.99 1ztsA10 SER 13 HB2 0.08 0.16 0.08 -0.04 3.95 4.23 1ztsA10 SER 13 HB3 0.08 -0.08 -0.06 -0.04 3.93 3.83 1ztsA10 VAL 14 H -0.05 -0.02 0.20 -0.55 8.24 7.83 1ztsA10 VAL 14 HA -0.11 0.30 0.79 -0.75 4.13 4.36 1ztsA10 VAL 14 HB -0.21 -0.02 0.08 -0.04 2.12 1.94 1ztsA10 VAL 14 HG13 -0.21 0.06 -0.05 -0.04 0.97 0.73 1ztsA10 VAL 14 HG23 -0.32 -0.02 -0.02 -0.04 0.95 0.55 1ztsA10 PHE 15 H 0.11 -0.02 0.08 -0.55 8.34 7.95 1ztsA10 PHE 15 HA -0.02 0.10 0.56 -0.75 4.62 4.50 1ztsA10 PHE 15 HB2 -0.01 0.03 0.17 -0.04 3.15 3.30 1ztsA10 PHE 15 HB3 -0.02 -0.12 0.05 -0.04 3.06 2.92 1ztsA10 PHE 15 HD2 -0.02 -0.04 0.06 -0.04 7.28 7.24 1ztsA10 PHE 15 HE2 -0.02 0.02 -0.00 -0.04 7.38 7.34 1ztsA10 PHE 15 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 1ztsA10 GLU 16 H 0.08 0.22 0.24 -0.55 8.60 8.60 1ztsA10 GLU 16 HA 0.04 0.16 0.34 -0.75 4.29 4.07 1ztsA10 GLU 16 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 1ztsA10 GLU 16 HB3 0.05 -0.01 0.05 -0.04 1.99 2.04 1ztsA10 GLU 16 HG2 0.02 -0.00 -0.02 -0.04 2.34 2.30 1ztsA10 GLU 16 HG3 0.02 0.04 0.06 -0.04 2.34 2.41 1ztsA10 SER 17 H 0.15 0.01 -0.40 -0.55 8.46 7.67 1ztsA10 SER 17 HA 0.03 0.13 0.42 -0.75 4.49 4.31 1ztsA10 SER 17 HB2 0.03 -0.07 0.10 -0.04 3.95 3.97 1ztsA10 SER 17 HB3 -0.04 0.07 -0.05 -0.04 3.93 3.87 1ztsA10 VAL 18 H 0.09 0.17 -0.28 -0.55 8.24 7.67 1ztsA10 VAL 18 HA 0.03 0.11 0.44 -0.75 4.13 3.95 1ztsA10 VAL 18 HB 0.09 0.10 -0.01 -0.04 2.12 2.26 1ztsA10 VAL 18 HG13 0.06 -0.00 -0.16 -0.04 0.97 0.83 1ztsA10 VAL 18 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.85 1ztsA10 LYS 19 H 0.05 0.19 -0.30 -0.55 8.42 7.81 1ztsA10 LYS 19 HA 0.03 0.07 0.48 -0.75 4.32 4.15 1ztsA10 LYS 19 HB2 0.02 0.01 -0.02 -0.04 1.87 1.84 1ztsA10 LYS 19 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 1ztsA10 LYS 19 HG2 0.03 -0.05 -0.08 -0.04 1.46 1.32 1ztsA10 LYS 19 HG3 0.04 0.12 -0.15 -0.04 1.46 1.44 1ztsA10 LYS 19 HD2 0.01 -0.09 -0.10 -0.04 1.69 1.47 1ztsA10 LYS 19 HD3 0.01 0.27 -0.10 -0.04 1.68 1.82 1ztsA10 LYS 19 HE2 -0.01 -0.04 -0.61 -0.04 2.99 2.30 1ztsA10 LYS 19 HE3 0.00 -0.16 -0.42 -0.04 2.99 2.37 1ztsA10 THR 20 H 0.03 0.22 -0.35 -0.55 8.28 7.63 1ztsA10 THR 20 HA 0.02 0.02 0.49 -0.75 4.39 4.16 1ztsA10 THR 20 HB 0.01 -0.07 -0.03 -0.04 4.32 4.19 1ztsA10 THR 20 HG23 0.02 -0.06 -0.01 -0.04 1.22 1.12 1ztsA10 ARG 21 H 0.02 0.28 -0.14 -0.55 8.46 8.07 1ztsA10 ARG 21 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 1ztsA10 ARG 21 HB2 0.02 0.13 0.14 -0.04 1.90 2.14 1ztsA10 ARG 21 HB3 0.02 -0.06 -0.04 -0.04 1.80 1.67 1ztsA10 ARG 21 HG2 0.01 -0.13 0.02 -0.04 1.67 1.53 1ztsA10 ARG 21 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 1ztsA10 ARG 21 HD2 0.00 0.15 0.00 -0.04 3.22 3.33 1ztsA10 ARG 21 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.09 1ztsA10 PRO 22 HA 0.01 0.22 0.43 -0.51 4.44 4.59 1ztsA10 PRO 22 HB2 0.01 -0.32 0.23 -0.04 2.28 2.15 1ztsA10 PRO 22 HB3 0.01 0.16 0.18 -0.04 2.02 2.32 1ztsA10 PRO 22 HG2 0.01 -0.26 0.05 -0.04 2.03 1.78 1ztsA10 PRO 22 HG3 0.01 0.13 0.10 -0.04 2.03 2.22 1ztsA10 PRO 22 HD2 0.01 0.08 0.18 -0.04 3.68 3.92 1ztsA10 PRO 22 HD3 0.01 0.22 0.19 -0.04 3.65 4.03 1ztsA10 ASP 23 H 0.01 0.16 0.21 -0.55 8.40 8.22 1ztsA10 ASP 23 HA 0.01 0.24 0.74 -0.75 4.63 4.87 1ztsA10 ASP 23 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 1ztsA10 ASP 23 HB3 0.01 -0.02 0.09 -0.04 2.70 2.73 1ztsA10 GLU 24 H 0.01 0.06 0.10 -0.55 8.60 8.21 1ztsA10 GLU 24 HA 0.01 0.17 0.51 -0.75 4.29 4.23 1ztsA10 GLU 24 HB2 0.00 0.08 0.06 -0.04 2.09 2.20 1ztsA10 GLU 24 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 1ztsA10 GLU 24 HG2 0.01 -0.25 0.10 -0.04 2.34 2.16 1ztsA10 GLU 24 HG3 0.01 0.08 -0.10 -0.04 2.34 2.29 1ztsA10 LEU 25 H 0.01 0.03 -0.27 -0.55 8.37 7.59 1ztsA10 LEU 25 HA 0.01 0.18 0.66 -0.75 4.35 4.45 1ztsA10 LEU 25 HB2 0.01 0.02 0.02 -0.04 1.64 1.65 1ztsA10 LEU 25 HB3 0.02 0.07 -0.04 -0.04 1.64 1.64 1ztsA10 LEU 25 HG 0.01 -0.09 -0.08 -0.04 1.64 1.44 1ztsA10 LEU 25 HD13 0.01 0.03 0.00 -0.04 0.93 0.93 1ztsA10 LEU 25 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1ztsA10 LEU 26 H 0.01 0.13 -0.36 -0.55 8.37 7.61 1ztsA10 LEU 26 HA 0.02 0.08 0.34 -0.75 4.35 4.05 1ztsA10 LEU 26 HB2 0.02 0.04 0.22 -0.04 1.64 1.87 1ztsA10 LEU 26 HB3 0.02 -0.10 0.01 -0.04 1.64 1.54 1ztsA10 LEU 26 HG 0.02 0.04 -0.03 -0.04 1.64 1.63 1ztsA10 LEU 26 HD13 0.03 0.04 -0.05 -0.04 0.93 0.91 1ztsA10 LEU 26 HD23 0.03 -0.06 0.06 -0.04 0.89 0.88 1ztsA10 LYS 27 H 0.01 0.25 -0.50 -0.55 8.42 7.63 1ztsA10 LYS 27 HA 0.01 0.07 0.46 -0.75 4.32 4.11 1ztsA10 LYS 27 HB2 0.01 0.05 0.06 -0.04 1.87 1.94 1ztsA10 LYS 27 HB3 0.01 0.06 0.13 -0.04 1.79 1.94 1ztsA10 LYS 27 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 1ztsA10 LYS 27 HG3 0.00 -0.01 -0.16 -0.04 1.46 1.25 1ztsA10 LYS 27 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1ztsA10 LYS 27 HD3 0.01 0.10 0.18 -0.04 1.68 1.93 1ztsA10 LYS 27 HE2 0.00 -0.13 0.09 -0.04 2.99 2.92 1ztsA10 LYS 27 HE3 0.00 0.15 0.12 -0.04 2.99 3.21 1ztsA10 GLN 28 H 0.01 0.18 -0.39 -0.55 8.47 7.72 1ztsA10 GLN 28 HA -0.00 0.06 0.37 -0.75 4.36 4.03 1ztsA10 GLN 28 HB2 0.01 0.15 0.23 -0.04 2.15 2.49 1ztsA10 GLN 28 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.93 1ztsA10 GLN 28 HG2 -0.00 -0.02 0.07 -0.04 2.40 2.41 1ztsA10 GLN 28 HG3 0.00 0.14 0.13 -0.04 2.39 2.62 1ztsA10 GLN 28 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 1ztsA10 GLN 28 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1ztsA10 ASP 29 H 0.01 0.42 -0.26 -0.55 8.40 8.02 1ztsA10 ASP 29 HA -0.04 0.06 0.40 -0.75 4.63 4.30 1ztsA10 ASP 29 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 1ztsA10 ASP 29 HB3 0.03 0.14 0.06 -0.04 2.70 2.89 1ztsA10 ILE 30 H 0.01 0.29 -0.39 -0.55 8.25 7.61 1ztsA10 ILE 30 HA 0.01 -0.00 0.44 -0.75 4.18 3.87 1ztsA10 ILE 30 HB 0.01 0.18 0.14 -0.04 1.89 2.18 1ztsA10 ILE 30 HG12 0.03 -0.09 -0.02 -0.04 1.49 1.37 1ztsA10 ILE 30 HG13 0.03 0.15 0.11 -0.04 1.21 1.46 1ztsA10 ILE 30 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.75 1ztsA10 ILE 30 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 1ztsA10 LEU 31 H -0.01 0.61 -0.14 -0.55 8.37 8.29 1ztsA10 LEU 31 HA 0.00 0.06 0.37 -0.75 4.35 4.02 1ztsA10 LEU 31 HB2 -0.01 0.10 0.09 -0.04 1.64 1.78 1ztsA10 LEU 31 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1ztsA10 LEU 31 HG 0.00 0.20 0.02 -0.04 1.64 1.82 1ztsA10 LEU 31 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1ztsA10 LEU 31 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 1ztsA10 GLU 32 H -0.05 0.30 -0.46 -0.55 8.60 7.84 1ztsA10 GLU 32 HA -0.05 0.09 0.52 -0.75 4.29 4.10 1ztsA10 GLU 32 HB2 -0.09 0.16 0.11 -0.04 2.09 2.23 1ztsA10 GLU 32 HB3 -0.24 0.04 -0.01 -0.04 1.99 1.74 1ztsA10 GLU 32 HG2 -0.07 -0.01 0.08 -0.04 2.34 2.30 1ztsA10 GLU 32 HG3 -0.06 -0.01 0.00 -0.04 2.34 2.23 1ztsA10 ALA 33 H -0.06 0.34 -0.34 -0.55 8.40 7.79 1ztsA10 ALA 33 HA -0.06 0.07 0.53 -0.75 4.34 4.12 1ztsA10 ALA 33 HB3 0.02 0.02 0.06 -0.04 1.41 1.48 1ztsA10 THR 34 H 0.01 0.53 -0.09 -0.55 8.28 8.18 1ztsA10 THR 34 HA 0.06 -0.04 0.37 -0.75 4.39 4.03 1ztsA10 THR 34 HB 0.04 0.05 0.10 -0.04 4.32 4.47 1ztsA10 THR 34 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1ztsA10 ALA 35 H 0.00 0.21 -0.89 -0.55 8.40 7.18 1ztsA10 ALA 35 HA 0.01 0.05 0.42 -0.75 4.34 4.06 1ztsA10 ALA 35 HB3 -0.00 0.08 0.03 -0.04 1.41 1.48 1ztsA10 ASP 36 H 0.02 0.42 -0.22 -0.55 8.40 8.08 1ztsA10 ASP 36 HA 0.05 0.13 0.55 -0.75 4.63 4.60 1ztsA10 ASP 36 HB2 0.06 0.07 0.18 -0.04 2.71 2.97 1ztsA10 ASP 36 HB3 0.07 -0.03 0.11 -0.04 2.70 2.80 1ztsA10 ILE 37 H 0.06 0.39 0.00 -0.55 8.25 8.15 1ztsA10 ILE 37 HA 0.06 0.05 0.39 -0.75 4.18 3.92 1ztsA10 ILE 37 HB 0.11 0.04 0.12 -0.04 1.89 2.11 1ztsA10 ILE 37 HG12 0.07 -0.01 -0.02 -0.04 1.49 1.48 1ztsA10 ILE 37 HG13 0.07 0.11 0.02 -0.04 1.21 1.36 1ztsA10 ILE 37 HG23 0.15 0.00 -0.11 -0.04 0.93 0.92 1ztsA10 ILE 37 HD13 0.08 -0.01 -0.15 -0.04 0.88 0.76 1ztsA10 ILE 38 H 0.07 0.46 -0.11 -0.55 8.25 8.12 1ztsA10 ILE 38 HA 0.05 0.09 0.40 -0.75 4.18 3.97 1ztsA10 ILE 38 HB 0.01 0.10 0.05 -0.04 1.89 2.01 1ztsA10 ILE 38 HG12 0.01 0.06 0.14 -0.04 1.49 1.65 1ztsA10 ILE 38 HG13 0.11 0.06 0.18 -0.04 1.21 1.51 1ztsA10 ILE 38 HG23 -0.07 -0.07 -0.28 -0.04 0.93 0.46 1ztsA10 ILE 38 HD13 0.03 -0.07 0.01 -0.04 0.88 0.81 1ztsA10 LEU 39 H 0.02 0.24 -0.70 -0.55 8.37 7.38 1ztsA10 LEU 39 HA -0.02 0.00 0.38 -0.75 4.35 3.96 1ztsA10 LEU 39 HB2 0.02 0.21 0.25 -0.04 1.64 2.08 1ztsA10 LEU 39 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 1ztsA10 LEU 39 HG -0.00 -0.02 0.07 -0.04 1.64 1.65 1ztsA10 LEU 39 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 1ztsA10 LEU 39 HD23 -0.01 -0.03 0.06 -0.04 0.89 0.88 1ztsA10 LYS 40 H 0.02 0.42 -0.42 -0.55 8.42 7.88 1ztsA10 LYS 40 HA 0.03 0.09 0.64 -0.75 4.32 4.33 1ztsA10 LYS 40 HB2 0.03 0.17 0.25 -0.04 1.87 2.28 1ztsA10 LYS 40 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.69 1ztsA10 LYS 40 HG2 0.13 -0.03 0.03 -0.04 1.46 1.55 1ztsA10 LYS 40 HG3 0.07 0.05 -0.02 -0.04 1.46 1.52 1ztsA10 LYS 40 HD2 0.07 0.01 -0.05 -0.04 1.69 1.68 1ztsA10 LYS 40 HD3 0.17 -0.07 -0.04 -0.04 1.68 1.69 1ztsA10 LYS 40 HE2 0.09 -0.09 -0.06 -0.04 2.99 2.88 1ztsA10 LYS 40 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.02 1ztsA10 VAL 41 H -0.01 0.40 0.10 -0.55 8.24 8.17 1ztsA10 VAL 41 HA -0.06 0.04 0.53 -0.75 4.13 3.89 1ztsA10 VAL 41 HB 0.06 0.04 0.20 -0.04 2.12 2.38 1ztsA10 VAL 41 HG13 -0.34 -0.01 -0.07 -0.04 0.97 0.51 1ztsA10 VAL 41 HG23 0.09 0.05 0.12 -0.04 0.95 1.16 1ztsA10 GLY 42 H -0.06 0.28 -0.44 -0.55 8.43 7.67 1ztsA10 GLY 42 HA2 -0.16 0.02 0.25 -0.51 4.01 3.62 1ztsA10 GLY 42 HA3 -0.27 0.04 0.39 -0.51 4.01 3.66 1ztsA10 HIS 43 H -0.07 0.23 -0.18 -0.55 8.41 7.85 1ztsA10 HIS 43 HA -0.09 0.03 0.68 -0.75 4.63 4.50 1ztsA10 HIS 43 HB2 -0.04 -0.01 -0.01 -0.04 3.26 3.17 1ztsA10 HIS 43 HB3 -0.09 -0.00 0.07 -0.04 3.20 3.14 1ztsA10 HIS 43 HD2 0.02 0.04 0.07 -0.04 6.97 7.05 1ztsA10 HIS 43 HE1 0.00 -0.08 0.06 -0.04 7.75 7.68 1ztsA10 ASP 44 H -0.10 0.09 0.12 -0.55 8.40 7.96 1ztsA10 ASP 44 HA -0.47 0.23 0.86 -0.75 4.63 4.50 1ztsA10 ASP 44 HB2 -0.08 -0.02 0.11 -0.04 2.71 2.68 1ztsA10 ASP 44 HB3 -0.09 0.06 -0.02 -0.04 2.70 2.61 1ztsA10 PHE 45 H -0.04 0.16 0.01 -0.55 8.34 7.92 1ztsA10 PHE 45 HA 0.09 0.18 0.80 -0.75 4.62 4.93 1ztsA10 PHE 45 HB2 -0.03 -0.05 0.15 -0.04 3.15 3.17 1ztsA10 PHE 45 HB3 -0.08 0.23 0.20 -0.04 3.06 3.37 1ztsA10 PHE 45 HD2 -0.13 0.03 0.02 -0.04 7.28 7.16 1ztsA10 PHE 45 HE2 -0.08 -0.04 -0.03 -0.04 7.38 7.19 1ztsA10 PHE 45 HZ -0.09 -0.02 -0.04 -0.04 7.32 7.12 1ztsA10 SER 46 H 0.08 0.10 -0.07 -0.55 8.46 8.03 1ztsA10 SER 46 HA 0.07 0.16 0.46 -0.75 4.49 4.42 1ztsA10 SER 46 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 1ztsA10 SER 46 HB3 0.04 -0.06 0.09 -0.04 3.93 3.97 1ztsA10 ASP 47 H 0.11 0.03 -0.07 -0.55 8.40 7.93 1ztsA10 ASP 47 HA 0.06 0.01 0.33 -0.75 4.63 4.28 1ztsA10 ASP 47 HB2 0.16 0.05 0.07 -0.04 2.71 2.95 1ztsA10 ASP 47 HB3 0.12 -0.05 -0.14 -0.04 2.70 2.59 1ztsA10 ALA 48 H 0.05 0.15 0.20 -0.55 8.40 8.25 1ztsA10 ALA 48 HA 0.04 0.18 0.33 -0.75 4.34 4.14 1ztsA10 ALA 48 HB3 0.02 0.01 0.08 -0.04 1.41 1.49 1ztsA10 GLU 49 H 0.06 -0.01 -0.56 -0.55 8.60 7.55 1ztsA10 GLU 49 HA 0.04 0.20 0.65 -0.75 4.29 4.43 1ztsA10 GLU 49 HB2 0.04 0.03 0.15 -0.04 2.09 2.28 1ztsA10 GLU 49 HB3 0.03 0.01 0.01 -0.04 1.99 1.99 1ztsA10 GLU 49 HG2 0.04 -0.05 -0.03 -0.04 2.34 2.25 1ztsA10 GLU 49 HG3 0.07 0.02 -0.20 -0.04 2.34 2.18 1ztsA10 TYR 50 H 0.11 0.43 -0.75 -0.55 8.29 7.54 1ztsA10 TYR 50 HA -0.00 0.07 0.44 -0.75 4.56 4.32 1ztsA10 TYR 50 HB2 0.03 0.02 -0.24 -0.04 3.06 2.82 1ztsA10 TYR 50 HB3 0.06 -0.04 0.05 -0.04 2.98 3.01 1ztsA10 TYR 50 HD2 0.07 0.01 0.11 -0.04 7.15 7.29 1ztsA10 TYR 50 HE2 0.05 0.02 0.03 -0.04 6.85 6.92 1ztsA10 ILE 51 H -0.06 0.14 -0.14 -0.55 8.25 7.63 1ztsA10 ILE 51 HA -0.27 0.23 0.90 -0.75 4.18 4.28 1ztsA10 ILE 51 HB -0.08 -0.02 0.14 -0.04 1.89 1.89 1ztsA10 ILE 51 HG12 0.08 0.19 -0.25 -0.04 1.49 1.46 1ztsA10 ILE 51 HG13 0.04 -0.07 -0.29 -0.04 1.21 0.84 1ztsA10 ILE 51 HG23 -0.13 0.01 -0.09 -0.04 0.93 0.68 1ztsA10 ILE 51 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 1ztsA10 PRO 52 HA -0.24 0.02 0.40 -0.51 4.44 4.11 1ztsA10 PRO 52 HB2 -0.35 -0.02 -0.06 -0.04 2.28 1.80 1ztsA10 PRO 52 HB3 -0.28 0.02 0.02 -0.04 2.02 1.74 1ztsA10 PRO 52 HG2 -0.75 0.02 0.04 -0.04 2.03 1.30 1ztsA10 PRO 52 HG3 -0.57 0.05 -0.01 -0.04 2.03 1.45 1ztsA10 PRO 52 HD2 -0.78 0.24 0.02 -0.04 3.68 3.12 1ztsA10 PRO 52 HD3 -0.65 0.01 -0.47 -0.04 3.65 2.50 1ztsA10 LEU 53 H -0.20 0.13 0.06 -0.55 8.37 7.82 1ztsA10 LEU 53 HA -0.26 0.15 0.87 -0.75 4.35 4.35 1ztsA10 LEU 53 HB2 -0.15 0.05 0.07 -0.04 1.64 1.58 1ztsA10 LEU 53 HB3 -0.12 -0.02 0.20 -0.04 1.64 1.66 1ztsA10 LEU 53 HG -0.13 -0.09 -0.04 -0.04 1.64 1.34 1ztsA10 LEU 53 HD13 -0.25 0.03 -0.27 -0.04 0.93 0.40 1ztsA10 LEU 53 HD23 -0.09 -0.03 -0.08 -0.04 0.89 0.65 1ztsA10 PRO 54 HA -0.09 0.18 0.41 -0.51 4.44 4.43 1ztsA10 PRO 54 HB2 -0.06 -0.20 0.18 -0.04 2.28 2.16 1ztsA10 PRO 54 HB3 -0.10 0.15 0.11 -0.04 2.02 2.14 1ztsA10 PRO 54 HG2 -0.13 -0.34 0.01 -0.04 2.03 1.53 1ztsA10 PRO 54 HG3 -0.21 0.20 -0.00 -0.04 2.03 1.97 1ztsA10 PRO 54 HD2 -0.30 0.18 0.02 -0.04 3.68 3.54 1ztsA10 PRO 54 HD3 -0.29 0.16 -0.28 -0.04 3.65 3.19 1ztsA10 GLU 55 H -0.05 0.20 0.17 -0.55 8.60 8.37 1ztsA10 GLU 55 HA -0.06 0.18 0.53 -0.75 4.29 4.19 1ztsA10 GLU 55 HB2 -0.04 0.06 0.11 -0.04 2.09 2.18 1ztsA10 GLU 55 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 1ztsA10 GLU 55 HG2 -0.02 0.02 -0.07 -0.04 2.34 2.23 1ztsA10 GLU 55 HG3 -0.05 -0.03 0.10 -0.04 2.34 2.32 1ztsA10 THR 56 H -0.02 0.05 -0.10 -0.55 8.28 7.66 1ztsA10 THR 56 HA 0.01 0.13 0.50 -0.75 4.39 4.28 1ztsA10 THR 56 HB 0.06 0.14 0.06 -0.04 4.32 4.54 1ztsA10 THR 56 HG23 0.02 0.01 0.05 -0.04 1.22 1.27 1ztsA10 VAL 57 H -0.02 0.07 -0.22 -0.55 8.24 7.51 1ztsA10 VAL 57 HA 0.08 0.09 0.35 -0.75 4.13 3.90 1ztsA10 VAL 57 HB -0.15 -0.01 0.04 -0.04 2.12 1.97 1ztsA10 VAL 57 HG13 -0.09 0.04 -0.13 -0.04 0.97 0.74 1ztsA10 VAL 57 HG23 -0.23 0.03 -0.01 -0.04 0.95 0.70 1ztsA10 ARG 58 H -0.07 0.40 -0.25 -0.55 8.46 7.98 1ztsA10 ARG 58 HA -0.06 0.02 0.28 -0.75 4.34 3.83 1ztsA10 ARG 58 HB2 -0.08 0.33 0.09 -0.04 1.90 2.19 1ztsA10 ARG 58 HB3 -0.11 0.01 -0.11 -0.04 1.80 1.56 1ztsA10 ARG 58 HG2 -0.07 -0.06 0.01 -0.04 1.67 1.50 1ztsA10 ARG 58 HG3 -0.08 -0.01 -0.01 -0.04 1.67 1.53 1ztsA10 ARG 58 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.08 1ztsA10 ARG 58 HD3 -0.08 0.15 -0.01 -0.04 3.22 3.24 1ztsA10 LEU 59 H -0.06 0.23 -0.65 -0.55 8.37 7.35 1ztsA10 LEU 59 HA -0.15 0.06 0.46 -0.75 4.35 3.97 1ztsA10 LEU 59 HB2 -0.08 0.15 0.13 -0.04 1.64 1.80 1ztsA10 LEU 59 HB3 -0.02 0.04 0.15 -0.04 1.64 1.77 1ztsA10 LEU 59 HG 0.01 -0.05 -0.17 -0.04 1.64 1.39 1ztsA10 LEU 59 HD13 -0.10 -0.01 -0.00 -0.04 0.93 0.77 1ztsA10 LEU 59 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1ztsA10 ALA 60 H 0.01 0.72 -0.01 -0.55 8.40 8.57 1ztsA10 ALA 60 HA 0.04 -0.04 0.37 -0.75 4.34 3.95 1ztsA10 ALA 60 HB3 0.06 -0.00 0.11 -0.04 1.41 1.53 1ztsA10 LEU 61 H 0.02 0.71 -0.26 -0.55 8.37 8.30 1ztsA10 LEU 61 HA 0.05 0.02 0.46 -0.75 4.35 4.13 1ztsA10 LEU 61 HB2 0.03 0.11 0.04 -0.04 1.64 1.78 1ztsA10 LEU 61 HB3 0.01 0.07 -0.01 -0.04 1.64 1.67 1ztsA10 LEU 61 HG 0.02 -0.00 -0.04 -0.04 1.64 1.59 1ztsA10 LEU 61 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.89 1ztsA10 LEU 61 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 1ztsA10 LEU 62 H 0.00 0.49 -0.18 -0.55 8.37 8.14 1ztsA10 LEU 62 HA 0.07 -0.02 0.39 -0.75 4.35 4.04 1ztsA10 LEU 62 HB2 -0.08 0.11 0.26 -0.04 1.64 1.90 1ztsA10 LEU 62 HB3 0.12 -0.05 -0.01 -0.04 1.64 1.65 1ztsA10 LEU 62 HG -0.04 0.02 0.09 -0.04 1.64 1.67 1ztsA10 LEU 62 HD13 -0.33 -0.05 -0.11 -0.04 0.93 0.39 1ztsA10 LEU 62 HD23 0.08 -0.03 -0.02 -0.04 0.89 0.88 1ztsA10 LYS 63 H 0.08 0.65 -0.25 -0.55 8.42 8.34 1ztsA10 LYS 63 HA 0.17 0.02 0.44 -0.75 4.32 4.20 1ztsA10 LYS 63 HB2 0.08 0.15 0.10 -0.04 1.87 2.16 1ztsA10 LYS 63 HB3 0.09 -0.08 -0.02 -0.04 1.79 1.74 1ztsA10 LYS 63 HG2 0.18 -0.03 -0.02 -0.04 1.46 1.55 1ztsA10 LYS 63 HG3 0.09 0.14 -0.05 -0.04 1.46 1.61 1ztsA10 LYS 63 HD2 0.06 -0.03 -0.10 -0.04 1.69 1.58 1ztsA10 LYS 63 HD3 0.09 -0.04 -0.03 -0.04 1.68 1.65 1ztsA10 LYS 63 HE2 0.14 0.02 -0.04 -0.04 2.99 3.07 1ztsA10 LYS 63 HE3 0.08 0.00 -0.07 -0.04 2.99 2.96 1ztsA10 LEU 64 H 0.09 0.45 -0.15 -0.55 8.37 8.22 1ztsA10 LEU 64 HA 0.14 0.01 0.50 -0.75 4.35 4.24 1ztsA10 LEU 64 HB2 0.08 0.17 0.27 -0.04 1.64 2.12 1ztsA10 LEU 64 HB3 0.12 -0.02 0.01 -0.04 1.64 1.71 1ztsA10 LEU 64 HG 0.03 -0.01 0.10 -0.04 1.64 1.72 1ztsA10 LEU 64 HD13 0.06 0.00 0.01 -0.04 0.93 0.96 1ztsA10 LEU 64 HD23 0.11 -0.01 0.07 -0.04 0.89 1.02 1ztsA10 SER 65 H 0.11 0.78 -0.07 -0.55 8.46 8.73 1ztsA10 SER 65 HA 0.11 0.02 0.31 -0.75 4.49 4.19 1ztsA10 SER 65 HB2 0.08 0.20 0.13 -0.04 3.95 4.33 1ztsA10 SER 65 HB3 0.09 -0.00 -0.07 -0.04 3.93 3.91 1ztsA10 GLN 66 H 0.15 0.48 -0.30 -0.55 8.47 8.25 1ztsA10 GLN 66 HA 0.09 0.00 0.38 -0.75 4.36 4.08 1ztsA10 GLN 66 HB2 0.17 0.05 0.13 -0.04 2.15 2.45 1ztsA10 GLN 66 HB3 0.18 0.17 0.16 -0.04 2.02 2.49 1ztsA10 GLN 66 HG2 0.22 0.03 -0.22 -0.04 2.40 2.39 1ztsA10 GLN 66 HG3 0.26 -0.10 0.08 -0.04 2.39 2.58 1ztsA10 GLN 66 HE21 0.24 0.08 -0.01 -0.04 6.97 7.24 1ztsA10 GLN 66 HE22 0.14 0.01 0.01 -0.04 7.69 7.81 1ztsA10 PHE 67 H 0.24 0.45 -0.24 -0.55 8.34 8.24 1ztsA10 PHE 67 HA -0.10 -0.01 0.36 -0.75 4.62 4.12 1ztsA10 PHE 67 HB2 0.00 0.02 0.12 -0.04 3.15 3.26 1ztsA10 PHE 67 HB3 0.05 0.16 0.25 -0.04 3.06 3.48 1ztsA10 PHE 67 HD2 -0.11 0.02 -0.13 -0.04 7.28 7.01 1ztsA10 PHE 67 HE2 -0.33 -0.06 -0.45 -0.04 7.38 6.51 1ztsA10 PHE 67 HZ -0.17 0.23 -0.18 -0.04 7.32 7.16 1ztsA10 TYR 68 H 0.37 0.57 -0.06 -0.55 8.29 8.63 1ztsA10 TYR 68 HA -0.33 0.04 0.36 -0.75 4.56 3.87 1ztsA10 TYR 68 HB2 0.09 0.12 0.12 -0.04 3.06 3.35 1ztsA10 TYR 68 HB3 0.00 -0.00 -0.09 -0.04 2.98 2.85 1ztsA10 TYR 68 HD2 0.17 0.02 -0.02 -0.04 7.15 7.28 1ztsA10 TYR 68 HE2 0.25 0.04 -0.01 -0.04 6.85 7.09 1ztsA10 ALA 69 H 0.09 0.63 -0.09 -0.55 8.40 8.49 1ztsA10 ALA 69 HA 0.01 -0.01 0.29 -0.75 4.34 3.87 1ztsA10 ALA 69 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 1ztsA10 LEU 70 H -0.22 0.39 -0.77 -0.55 8.37 7.22 1ztsA10 LEU 70 HA -0.33 -0.05 0.49 -0.75 4.35 3.71 1ztsA10 LEU 70 HB2 -0.81 -0.06 0.11 -0.04 1.64 0.84 1ztsA10 LEU 70 HB3 -0.54 0.30 0.22 -0.04 1.64 1.58 1ztsA10 LEU 70 HG -0.53 -0.01 -0.29 -0.04 1.64 0.77 1ztsA10 LEU 70 HD13 -0.88 -0.04 0.05 -0.04 0.93 0.01 1ztsA10 LEU 70 HD23 -0.74 -0.01 -0.02 -0.04 0.89 0.08 1ztsA10 ILE 71 H -0.49 0.53 -0.02 -0.55 8.25 7.72 1ztsA10 ILE 71 HA -0.26 -0.02 0.70 -0.75 4.18 3.85 1ztsA10 ILE 71 HB -0.46 -0.07 0.16 -0.04 1.89 1.48 1ztsA10 ILE 71 HG12 -1.03 0.29 0.14 -0.04 1.49 0.86 1ztsA10 ILE 71 HG13 -1.03 0.06 -0.10 -0.04 1.21 0.10 1ztsA10 ILE 71 HG23 -0.53 -0.01 -0.02 -0.04 0.93 0.32 1ztsA10 ILE 71 HD13 -1.87 -0.03 -0.06 -0.04 0.88 -1.12 1ztsA10 ASN 72 H -0.15 0.19 -0.86 -0.55 8.53 7.16 1ztsA10 ASN 72 HA 0.03 0.12 0.59 -0.75 4.76 4.75 1ztsA10 ASN 72 HB2 -0.02 0.08 0.01 -0.04 2.88 2.91 1ztsA10 ASN 72 HB3 0.00 -0.01 -0.12 -0.04 2.79 2.62 1ztsA10 ASN 72 HD21 0.08 -0.04 -0.39 -0.04 7.03 6.64 1ztsA10 ASN 72 HD22 0.11 -0.05 -0.14 -0.04 7.74 7.61 1ztsA10 GLY 73 H -0.06 0.14 -0.17 -0.55 8.43 7.79 1ztsA10 GLY 73 HA2 -0.00 0.09 0.31 -0.51 4.01 3.89 1ztsA10 GLY 73 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 1ztsA10 ASP 74 H -0.06 0.09 -0.02 -0.55 8.40 7.87 1ztsA10 ASP 74 HA -0.05 0.09 0.45 -0.75 4.63 4.36 1ztsA10 ASP 74 HB2 -0.11 0.22 0.22 -0.04 2.71 3.00 1ztsA10 ASP 74 HB3 -0.06 -0.21 0.18 -0.04 2.70 2.58 1ztsA10 GLU 75 H -0.02 -0.06 -0.06 -0.55 8.60 7.91 1ztsA10 GLU 75 HA -0.01 0.26 0.67 -0.75 4.29 4.46 1ztsA10 GLU 75 HB2 -0.01 -0.11 -0.09 -0.04 2.09 1.84 1ztsA10 GLU 75 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 1ztsA10 GLU 75 HG2 -0.00 0.04 0.10 -0.04 2.34 2.43 1ztsA10 GLU 75 HG3 -0.00 0.11 -0.00 -0.04 2.34 2.40 1ztsA10 SER 76 H -0.01 0.07 0.03 -0.55 8.46 8.00 1ztsA10 SER 76 HA -0.01 0.27 0.77 -0.75 4.49 4.77 1ztsA10 SER 76 HB2 -0.01 -0.00 -0.13 -0.04 3.95 3.77 1ztsA10 SER 76 HB3 -0.01 -0.02 0.21 -0.04 3.93 4.07 1ztsA10 ILE 77 H -0.00 0.15 -0.10 -0.55 8.25 7.74 1ztsA10 ILE 77 HA -0.00 0.20 0.82 -0.75 4.18 4.44 1ztsA10 ILE 77 HB 0.04 0.10 0.03 -0.04 1.89 2.01 1ztsA10 ILE 77 HG12 -0.02 0.01 -0.03 -0.04 1.49 1.41 1ztsA10 ILE 77 HG13 -0.02 -0.26 -0.02 -0.04 1.21 0.88 1ztsA10 ILE 77 HG23 0.11 0.05 -0.09 -0.04 0.93 0.95 1ztsA10 ILE 77 HD13 -0.08 0.00 0.03 -0.04 0.88 0.79 1ztsA10 ILE 78 H -0.02 0.28 0.24 -0.55 8.25 8.19 1ztsA10 ILE 78 HA -0.06 0.21 0.96 -0.75 4.18 4.53 1ztsA10 ILE 78 HB -0.06 0.02 0.11 -0.04 1.89 1.93 1ztsA10 ILE 78 HG12 -0.03 0.06 -0.19 -0.04 1.49 1.29 1ztsA10 ILE 78 HG13 -0.03 0.02 -0.28 -0.04 1.21 0.89 1ztsA10 ILE 78 HG23 -0.09 -0.01 0.03 -0.04 0.93 0.82 1ztsA10 ILE 78 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.79 1ztsA10 LYS 79 H -0.19 0.26 0.10 -0.55 8.42 8.03 1ztsA10 LYS 79 HA -0.37 0.25 0.96 -0.75 4.32 4.42 1ztsA10 LYS 79 HB2 -0.58 0.11 0.02 -0.04 1.87 1.39 1ztsA10 LYS 79 HB3 -0.83 0.12 0.23 -0.04 1.79 1.27 1ztsA10 LYS 79 HG2 -1.12 -0.05 -0.09 -0.04 1.46 0.16 1ztsA10 LYS 79 HG3 -0.32 -0.12 -0.29 -0.04 1.46 0.69 1ztsA10 LYS 79 HD2 -0.10 -0.01 -0.04 -0.04 1.69 1.50 1ztsA10 LYS 79 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1ztsA10 LYS 79 HE2 0.37 0.07 -0.08 -0.04 2.99 3.31 1ztsA10 LYS 79 HE3 0.08 -0.21 -0.46 -0.04 2.99 2.36 1ztsA10 GLY 80 H -0.23 -0.00 -0.15 -0.55 8.43 7.50 1ztsA10 GLY 80 HA2 -0.15 -0.03 0.35 -0.51 4.01 3.67 1ztsA10 GLY 80 HA3 -0.25 0.05 0.45 -0.51 4.01 3.75 1ztsA10 TYR 81 H -0.58 0.38 0.31 -0.55 8.29 7.85 1ztsA10 TYR 81 HA -0.03 -0.04 0.33 -0.75 4.56 4.07 1ztsA10 TYR 81 HB2 -0.03 -0.04 0.09 -0.04 3.06 3.04 1ztsA10 TYR 81 HB3 -0.04 -0.05 0.13 -0.04 2.98 2.98 1ztsA10 TYR 81 HD2 -0.05 0.13 -0.25 -0.04 7.15 6.94 1ztsA10 TYR 81 HE2 -0.12 -0.04 -0.09 -0.04 6.85 6.56 1ztsA10 THR 82 H 0.14 -0.00 0.12 -0.55 8.28 7.99 1ztsA10 THR 82 HA 0.07 0.13 0.50 -0.75 4.39 4.34 1ztsA10 THR 82 HB 0.03 -0.08 0.14 -0.04 4.32 4.38 1ztsA10 THR 82 HG23 0.03 0.00 0.06 -0.04 1.22 1.27 1ztsA10 THR 83 H 0.05 0.05 0.12 -0.55 8.28 7.95 1ztsA10 THR 83 HA 0.05 0.04 0.32 -0.75 4.39 4.05 1ztsA10 THR 83 HB 0.02 0.01 -0.03 -0.04 4.32 4.29 1ztsA10 THR 83 HG23 -0.00 0.04 -0.34 -0.04 1.22 0.88 1ztsA10 GLU 84 H 0.07 0.04 0.15 -0.55 8.60 8.31 1ztsA10 GLU 84 HA 0.21 0.28 0.76 -0.75 4.29 4.78 1ztsA10 GLU 84 HB2 0.14 0.01 -0.14 -0.04 2.09 2.05 1ztsA10 GLU 84 HB3 0.17 -0.03 0.01 -0.04 1.99 2.10 1ztsA10 GLU 84 HG2 0.42 -0.05 0.16 -0.04 2.34 2.83 1ztsA10 GLU 84 HG3 0.27 0.05 0.03 -0.04 2.34 2.65 1ztsA10 LYS 85 H 0.03 0.06 -0.00 -0.55 8.42 7.95 1ztsA10 LYS 85 HA 0.08 0.20 0.96 -0.75 4.32 4.80 1ztsA10 LYS 85 HB2 0.00 0.00 0.20 -0.04 1.87 2.04 1ztsA10 LYS 85 HB3 0.01 0.05 0.07 -0.04 1.79 1.87 1ztsA10 LYS 85 HG2 0.05 -0.18 -0.12 -0.04 1.46 1.17 1ztsA10 LYS 85 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 1ztsA10 LYS 85 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1ztsA10 LYS 85 HD3 0.13 0.22 -0.37 -0.04 1.68 1.62 1ztsA10 LYS 85 HE2 0.08 0.04 -0.11 -0.04 2.99 2.96 1ztsA10 LYS 85 HE3 0.06 -0.05 -0.10 -0.04 2.99 2.86 1ztsA10 ILE 86 H -0.06 0.25 -0.05 -0.55 8.25 7.84 1ztsA10 ILE 86 HA -0.17 0.22 0.81 -0.75 4.18 4.29 1ztsA10 ILE 86 HB -0.40 -0.05 -0.07 -0.04 1.89 1.34 1ztsA10 ILE 86 HG12 -0.69 -0.04 -0.30 -0.04 1.49 0.42 1ztsA10 ILE 86 HG13 -2.51 0.05 -0.13 -0.04 1.21 -1.42 1ztsA10 ILE 86 HG23 -0.31 0.01 0.03 -0.04 0.93 0.61 1ztsA10 ILE 86 HD13 -0.34 0.11 -0.29 -0.04 0.88 0.32 1ztsA10 GLY 87 H 0.00 0.05 0.01 -0.55 8.43 7.95 1ztsA10 GLY 87 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1ztsA10 GLY 87 HA3 -0.02 0.22 0.74 -0.51 4.01 4.43 1ztsA10 ASP 88 H -0.04 -0.00 -0.39 -0.55 8.40 7.42 1ztsA10 ASP 88 HA -0.01 0.24 0.87 -0.75 4.63 4.97 1ztsA10 ASP 88 HB2 -0.14 0.03 -0.07 -0.04 2.71 2.49 1ztsA10 ASP 88 HB3 -0.37 -0.06 0.15 -0.04 2.70 2.38 1ztsA10 TYR 89 H -0.62 0.18 0.15 -0.55 8.29 7.45 1ztsA10 TYR 89 HA 0.33 0.18 0.92 -0.75 4.56 5.23 1ztsA10 TYR 89 HB2 0.23 0.03 0.04 -0.04 3.06 3.32 1ztsA10 TYR 89 HB3 0.20 0.02 0.02 -0.04 2.98 3.17 1ztsA10 TYR 89 HD2 0.09 0.03 -0.05 -0.04 7.15 7.18 1ztsA10 TYR 89 HE2 0.03 0.03 0.03 -0.04 6.85 6.90 1ztsA10 SER 90 H 0.27 0.15 0.02 -0.55 8.46 8.36 1ztsA10 SER 90 HA 0.16 0.08 0.42 -0.75 4.49 4.40 1ztsA10 SER 90 HB2 0.27 -0.06 -0.22 -0.04 3.95 3.89 1ztsA10 SER 90 HB3 -0.07 0.04 0.19 -0.04 3.93 4.05 1ztsA10 TYR 91 H 0.30 0.15 0.14 -0.55 8.29 8.33 1ztsA10 TYR 91 HA -0.04 0.28 0.92 -0.75 4.56 4.97 1ztsA10 TYR 91 HB2 -0.05 0.02 0.05 -0.04 3.06 3.03 1ztsA10 TYR 91 HB3 -0.09 -0.05 0.04 -0.04 2.98 2.84 1ztsA10 TYR 91 HD2 0.00 -0.06 -0.00 -0.04 7.15 7.05 1ztsA10 TYR 91 HE2 0.01 0.06 0.03 -0.04 6.85 6.91 1ztsA10 THR 92 H 0.07 0.20 0.10 -0.55 8.28 8.09 1ztsA10 THR 92 HA 0.03 0.17 0.83 -0.75 4.39 4.67 1ztsA10 THR 92 HB -0.02 0.02 0.14 -0.04 4.32 4.43 1ztsA10 THR 92 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.08 1ztsA10 LEU 93 H 0.01 0.43 0.20 -0.55 8.37 8.47 1ztsA10 LEU 93 HA -0.02 0.09 0.56 -0.75 4.35 4.23 1ztsA10 LEU 93 HB2 -0.00 -0.22 0.10 -0.04 1.64 1.48 1ztsA10 LEU 93 HB3 -0.02 -0.02 0.16 -0.04 1.64 1.72 1ztsA10 LEU 93 HG -0.01 0.26 0.13 -0.04 1.64 1.99 1ztsA10 LEU 93 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 1ztsA10 LEU 93 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.71 1ztsA10 GLY 94 H -0.01 0.11 0.19 -0.55 8.43 8.17 1ztsA10 GLY 94 HA2 -0.01 0.18 0.40 -0.51 4.01 4.07 1ztsA10 GLY 94 HA3 -0.01 0.03 0.37 -0.51 4.01 3.89 1ztsA10 ASP 95 H -0.00 0.01 -0.11 -0.55 8.40 7.76 1ztsA10 ASP 95 HA 0.00 0.11 0.35 -0.75 4.63 4.33 1ztsA10 ASP 95 HB2 0.00 -0.12 0.03 -0.04 2.71 2.59 1ztsA10 ASP 95 HB3 0.01 0.07 -0.01 -0.04 2.70 2.72 1ztsA10 GLY 96 H 0.00 0.08 -0.69 -0.55 8.43 7.27 1ztsA10 GLY 96 HA2 0.00 0.12 0.22 -0.51 4.01 3.84 1ztsA10 GLY 96 HA3 0.00 0.18 0.81 -0.51 4.01 4.49 1ztsA10 SER 97 H 0.01 -0.12 -0.02 -0.55 8.46 7.78 1ztsA10 SER 97 HA 0.01 0.20 0.65 -0.75 4.49 4.60 1ztsA10 SER 97 HB2 0.02 -0.01 -0.12 -0.04 3.95 3.80 1ztsA10 SER 97 HB3 0.01 0.09 -0.01 -0.04 3.93 3.98 1ztsA10 SER 98 H 0.02 0.18 0.08 -0.55 8.46 8.20 1ztsA10 SER 98 HA 0.05 0.25 0.77 -0.75 4.49 4.80 1ztsA10 SER 98 HB2 0.02 -0.04 0.20 -0.04 3.95 4.09 1ztsA10 SER 98 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 1ztsA10 LEU 99 H 0.04 0.22 -0.15 -0.55 8.37 7.94 1ztsA10 LEU 99 HA 0.10 -0.01 0.32 -0.75 4.35 4.00 1ztsA10 LEU 99 HB2 -0.05 -0.06 0.06 -0.04 1.64 1.56 1ztsA10 LEU 99 HB3 -0.09 0.01 0.04 -0.04 1.64 1.57 1ztsA10 LEU 99 HG 0.16 0.09 -0.05 -0.04 1.64 1.80 1ztsA10 LEU 99 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 1ztsA10 LEU 99 HD23 -0.61 -0.01 -0.06 -0.04 0.89 0.17 1ztsA10 GLN 100 H 0.09 0.09 0.26 -0.55 8.47 8.36 1ztsA10 GLN 100 HA -0.10 0.11 0.84 -0.75 4.36 4.46 1ztsA10 GLN 100 HB2 -0.08 -0.04 0.14 -0.04 2.15 2.13 1ztsA10 GLN 100 HB3 -0.23 0.02 0.06 -0.04 2.02 1.83 1ztsA10 GLN 100 HG2 -0.04 0.27 0.02 -0.04 2.40 2.61 1ztsA10 GLN 100 HG3 -0.11 -0.04 0.03 -0.04 2.39 2.22 1ztsA10 GLN 100 HE21 -0.50 -0.00 0.04 -0.04 6.97 6.46 1ztsA10 GLN 100 HE22 -1.10 -0.01 0.01 -0.04 7.69 6.56 1ztsA10 LYS 101 H -0.56 0.08 0.12 -0.55 8.42 7.50 1ztsA10 LYS 101 HA -1.80 0.05 0.32 -0.75 4.32 2.13 1ztsA10 LYS 101 HB2 -0.35 -0.04 0.09 -0.04 1.87 1.53 1ztsA10 LYS 101 HB3 -0.28 0.09 0.04 -0.04 1.79 1.59 1ztsA10 LYS 101 HG2 -0.11 0.01 0.05 -0.04 1.46 1.37 1ztsA10 LYS 101 HG3 -0.96 -0.01 0.03 -0.04 1.46 0.48 1ztsA10 LYS 101 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1ztsA10 LYS 101 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1ztsA10 LYS 101 HE2 0.33 -0.00 -0.02 -0.04 2.99 3.26 1ztsA10 LYS 101 HE3 0.52 0.02 -0.10 -0.04 2.99 3.38 1ztsA10 PRO 102 HA -0.06 0.09 0.44 -0.51 4.44 4.40 1ztsA10 PRO 102 HB2 0.01 -0.01 -0.12 -0.04 2.28 2.12 1ztsA10 PRO 102 HB3 0.03 0.07 0.01 -0.04 2.02 2.09 1ztsA10 PRO 102 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 1ztsA10 PRO 102 HG3 0.04 0.04 -0.46 -0.04 2.03 1.61 1ztsA10 PRO 102 HD2 -0.27 0.07 0.21 -0.04 3.68 3.65 1ztsA10 PRO 102 HD3 -0.30 0.17 0.15 -0.04 3.65 3.63 1ztsA10 ASP 103 H -0.01 0.18 0.11 -0.55 8.40 8.13 1ztsA10 ASP 103 HA -0.00 0.14 0.51 -0.75 4.63 4.52 1ztsA10 ASP 103 HB2 0.01 0.02 0.23 -0.04 2.71 2.93 1ztsA10 ASP 103 HB3 0.03 -0.07 0.22 -0.04 2.70 2.84 1ztsA10 VAL 104 H 0.02 0.71 0.07 -0.55 8.24 8.50 1ztsA10 VAL 104 HA 0.04 0.13 0.67 -0.75 4.13 4.21 1ztsA10 VAL 104 HB 0.04 -0.07 0.19 -0.04 2.12 2.23 1ztsA10 VAL 104 HG13 0.03 0.07 -0.09 -0.04 0.97 0.94 1ztsA10 VAL 104 HG23 0.04 0.04 -0.01 -0.04 0.95 0.97 1ztsA10 TYR 105 H 0.14 0.13 -0.55 -0.55 8.29 7.46 1ztsA10 TYR 105 HA -0.03 0.17 0.44 -0.75 4.56 4.39 1ztsA10 TYR 105 HB2 -0.02 0.05 0.05 -0.04 3.06 3.10 1ztsA10 TYR 105 HB3 -0.02 -0.05 0.07 -0.04 2.98 2.95 1ztsA10 TYR 105 HD2 -0.02 -0.02 -0.08 -0.04 7.15 6.99 1ztsA10 TYR 105 HE2 -0.02 0.05 -0.05 -0.04 6.85 6.80 1ztsA10 ALA 106 H 0.13 0.17 -0.04 -0.55 8.40 8.11 1ztsA10 ALA 106 HA -0.10 0.14 0.39 -0.75 4.34 4.01 1ztsA10 ALA 106 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1ztsA10 LEU 107 H -0.01 0.03 -0.67 -0.55 8.37 7.17 1ztsA10 LEU 107 HA 0.00 0.08 0.40 -0.75 4.35 4.08 1ztsA10 LEU 107 HB2 0.01 0.15 0.08 -0.04 1.64 1.84 1ztsA10 LEU 107 HB3 0.03 0.04 -0.02 -0.04 1.64 1.65 1ztsA10 LEU 107 HG 0.02 -0.02 0.01 -0.04 1.64 1.62 1ztsA10 LEU 107 HD13 0.03 0.00 -0.02 -0.04 0.93 0.91 1ztsA10 LEU 107 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1ztsA10 ILE 108 H -0.11 0.42 -0.17 -0.55 8.25 7.84 1ztsA10 ILE 108 HA -0.20 0.04 0.45 -0.75 4.18 3.72 1ztsA10 ILE 108 HB -0.61 0.01 0.01 -0.04 1.89 1.26 1ztsA10 ILE 108 HG12 -0.16 0.17 0.25 -0.04 1.49 1.71 1ztsA10 ILE 108 HG13 -0.38 0.11 -0.12 -0.04 1.21 0.78 1ztsA10 ILE 108 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.87 1ztsA10 ILE 108 HD13 -0.11 -0.01 -0.04 -0.04 0.88 0.68 1ztsA10 LYS 109 H -0.23 0.18 -0.64 -0.55 8.42 7.17 1ztsA10 LYS 109 HA -0.29 0.08 0.35 -0.75 4.32 3.70 1ztsA10 LYS 109 HB2 -0.28 -0.03 0.14 -0.04 1.87 1.66 1ztsA10 LYS 109 HB3 -0.11 0.11 0.01 -0.04 1.79 1.75 1ztsA10 LYS 109 HG2 -0.08 -0.04 0.01 -0.04 1.46 1.30 1ztsA10 LYS 109 HG3 -0.10 0.03 0.07 -0.04 1.46 1.42 1ztsA10 LYS 109 HD2 -0.39 0.02 0.03 -0.04 1.69 1.31 1ztsA10 LYS 109 HD3 -0.25 -0.07 -0.03 -0.04 1.68 1.29 1ztsA10 LYS 109 HE2 -0.06 0.05 0.04 -0.04 2.99 2.98 1ztsA10 LYS 109 HE3 -0.05 0.04 0.01 -0.04 2.99 2.95 1ztsA10 ASP 110 H -0.06 0.20 -0.75 -0.55 8.40 7.24 1ztsA10 ASP 110 HA 0.02 0.06 0.37 -0.75 4.63 4.33 1ztsA10 ASP 110 HB2 0.15 0.08 0.05 -0.04 2.71 2.94 1ztsA10 ASP 110 HB3 0.12 -0.04 0.01 -0.04 2.70 2.74 1ztsA10 TYR 111 H -0.19 0.59 -0.42 -0.55 8.29 7.71 1ztsA10 TYR 111 HA 0.02 0.14 0.57 -0.75 4.56 4.53 1ztsA10 TYR 111 HB2 0.07 -0.01 0.15 -0.04 3.06 3.23 1ztsA10 TYR 111 HB3 0.02 -0.03 -0.19 -0.04 2.98 2.75 1ztsA10 TYR 111 HD2 0.09 -0.04 -0.03 -0.04 7.15 7.12 1ztsA10 TYR 111 HE2 0.16 -0.04 -0.06 -0.04 6.85 6.87 1ztsA10 VAL 112 H -0.15 0.24 -0.17 -0.55 8.24 7.61 1ztsA10 VAL 112 HA -0.16 0.04 0.70 -0.75 4.13 3.94 1ztsA10 VAL 112 HB -0.21 -0.02 0.15 -0.04 2.12 2.00 1ztsA10 VAL 112 HG13 -0.10 0.02 -0.12 -0.04 0.97 0.73 1ztsA10 VAL 112 HG23 -0.38 -0.01 -0.35 -0.04 0.95 0.16 1ztsA10 LYS 113 H 0.13 0.25 0.24 -0.55 8.42 8.48 1ztsA10 LYS 113 HA 0.25 0.04 0.42 -0.75 4.32 4.28 1ztsA10 LYS 113 HB2 0.07 0.04 0.04 -0.04 1.87 1.98 1ztsA10 LYS 113 HB3 0.04 0.07 -0.08 -0.04 1.79 1.77 1ztsA10 LYS 113 HG2 0.05 -0.08 0.08 -0.04 1.46 1.47 1ztsA10 LYS 113 HG3 0.10 0.15 -0.04 -0.04 1.46 1.63 1ztsA10 LYS 113 HD2 0.07 -0.04 0.02 -0.04 1.69 1.70 1ztsA10 LYS 113 HD3 0.06 0.06 0.04 -0.04 1.68 1.79 1ztsA10 LYS 113 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1ztsA10 LYS 113 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1ztsA10 PRO 114 HA 0.03 0.12 0.29 -0.51 4.44 4.36 1ztsA10 PRO 114 HB2 0.00 -0.11 0.06 -0.04 2.28 2.19 1ztsA10 PRO 114 HB3 0.04 0.05 0.04 -0.04 2.02 2.10 1ztsA10 PRO 114 HG2 -0.11 0.01 -0.00 -0.04 2.03 1.88 1ztsA10 PRO 114 HG3 -0.06 0.03 0.03 -0.04 2.03 2.00 1ztsA10 PRO 114 HD2 -0.11 0.11 0.17 -0.04 3.68 3.82 1ztsA10 PRO 114 HD3 0.04 0.20 0.00 -0.04 3.65 3.85 1ztsA10 ALA 115 H 0.01 0.11 0.04 -0.55 8.40 8.01 1ztsA10 ALA 115 HA 0.01 0.26 0.88 -0.75 4.34 4.74 1ztsA10 ALA 115 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 1ztsA10 ASP 116 H -0.01 0.23 -0.15 -0.55 8.40 7.93 1ztsA10 ASP 116 HA -0.00 0.20 0.96 -0.75 4.63 5.03 1ztsA10 ASP 116 HB2 -0.01 -0.08 0.00 -0.04 2.71 2.59 1ztsA10 ASP 116 HB3 -0.02 0.07 -0.03 -0.04 2.70 2.68 1ztsA10 PRO 117 HA -0.01 0.16 0.39 -0.51 4.44 4.47 1ztsA10 PRO 117 HB2 -0.01 -0.11 0.17 -0.04 2.28 2.29 1ztsA10 PRO 117 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 1ztsA10 PRO 117 HG2 -0.02 -0.07 0.03 -0.04 2.03 1.93 1ztsA10 PRO 117 HG3 -0.01 0.09 0.08 -0.04 2.03 2.16 1ztsA10 PRO 117 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 1ztsA10 PRO 117 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 1ztsA10 ASP 118 H -0.01 0.17 0.11 -0.55 8.40 8.12 1ztsA10 ASP 118 HA -0.03 0.20 0.62 -0.75 4.63 4.68 1ztsA10 ASP 118 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 1ztsA10 ASP 118 HB3 -0.01 0.01 0.11 -0.04 2.70 2.76 1ztsA10 LEU 119 H -0.03 0.10 -0.79 -0.55 8.37 7.10 1ztsA10 LEU 119 HA -0.03 0.07 0.37 -0.75 4.35 4.01 1ztsA10 LEU 119 HB2 -0.03 0.02 0.07 -0.04 1.64 1.66 1ztsA10 LEU 119 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 1ztsA10 LEU 119 HG -0.04 0.02 -0.12 -0.04 1.64 1.46 1ztsA10 LEU 119 HD13 -0.06 -0.00 -0.26 -0.04 0.93 0.56 1ztsA10 LEU 119 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1ztsA10 GLU 120 H -0.07 0.01 -0.63 -0.55 8.60 7.37 1ztsA10 GLU 120 HA -0.18 0.06 0.27 -0.75 4.29 3.70 1ztsA10 GLU 120 HB2 -0.12 0.06 0.03 -0.04 2.09 2.02 1ztsA10 GLU 120 HB3 -0.13 0.03 -0.01 -0.04 1.99 1.83 1ztsA10 GLU 120 HG2 -0.55 -0.06 0.11 -0.04 2.34 1.80 1ztsA10 GLU 120 HG3 -0.32 0.04 0.03 -0.04 2.34 2.04 1ztsA10 GLY 121 H -0.20 0.10 0.09 -0.55 8.43 7.87 1ztsA10 GLY 121 HA2 -0.06 0.07 0.39 -0.51 4.01 3.89 1ztsA10 GLY 121 HA3 -0.06 -0.06 0.36 -0.51 4.01 3.73 1ztsA10 ILE 122 H -0.04 0.23 0.30 -0.55 8.25 8.19 1ztsA10 ILE 122 HA -0.02 0.08 0.89 -0.75 4.18 4.37 1ztsA10 ILE 122 HB -0.02 0.00 0.13 -0.04 1.89 1.95 1ztsA10 ILE 122 HG12 -0.02 -0.10 0.04 -0.04 1.49 1.37 1ztsA10 ILE 122 HG13 -0.04 0.08 -0.26 -0.04 1.21 0.95 1ztsA10 ILE 122 HG23 -0.01 -0.06 -0.00 -0.04 0.93 0.81 1ztsA10 ILE 122 HD13 -0.03 -0.07 0.04 -0.04 0.88 0.78 1ztsA10 GLU 123 H -0.01 0.19 0.18 -0.55 8.60 8.42 1ztsA10 GLU 123 HA -0.01 -0.01 0.33 -0.75 4.29 3.85 1ztsA10 GLU 123 HB2 -0.01 0.09 -0.47 -0.04 2.09 1.67 1ztsA10 GLU 123 HB3 -0.01 0.05 0.21 -0.04 1.99 2.19 1ztsA10 GLU 123 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.32 1ztsA10 GLU 123 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 1ztsA10 ALA 124 H -0.01 0.05 -0.61 -0.55 8.40 7.29 1ztsA10 ALA 124 HA -0.00 0.27 0.72 -0.75 4.34 4.57 1ztsA10 ALA 124 HB3 -0.00 0.03 -0.11 -0.04 1.41 1.29 1ztsA10 LYS 125 H -0.00 0.13 0.05 -0.55 8.42 8.04 1ztsA10 LYS 125 HA 0.00 0.17 0.51 -0.75 4.32 4.25 1ztsA10 LYS 125 HB2 0.00 0.04 0.10 -0.04 1.87 1.98 1ztsA10 LYS 125 HB3 -0.00 0.03 0.03 -0.04 1.79 1.81 1ztsA10 LYS 125 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 1ztsA10 LYS 125 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1ztsA10 LYS 125 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1ztsA10 LYS 125 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1ztsA10 LYS 125 HE2 0.00 0.04 -0.01 -0.04 2.99 2.97 1ztsA10 LYS 125 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1ztsA10 VAL 126 H -0.00 0.01 -0.20 -0.55 8.24 7.49 1ztsA10 VAL 126 HA -0.00 0.13 0.36 -0.75 4.13 3.87 1ztsA10 VAL 126 HB -0.00 0.02 -0.06 -0.04 2.12 2.03 1ztsA10 VAL 126 HG13 -0.00 0.04 -0.05 -0.04 0.97 0.91 1ztsA10 VAL 126 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 1ztsA10 ARG 127 H -0.00 0.10 -0.69 -0.55 8.46 7.31 1ztsA10 ARG 127 HA -0.00 0.14 0.39 -0.75 4.34 4.11 1ztsA10 ARG 127 HB2 -0.00 0.13 0.01 -0.04 1.90 2.00 1ztsA10 ARG 127 HB3 -0.00 -0.00 -0.02 -0.04 1.80 1.74 1ztsA10 ARG 127 HG2 -0.00 -0.09 -0.06 -0.04 1.67 1.48 1ztsA10 ARG 127 HG3 -0.00 0.31 0.10 -0.04 1.67 2.04 1ztsA10 ARG 127 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.20 1ztsA10 ARG 127 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1ztsA10 MET 128 H -0.00 0.12 -0.46 -0.55 8.47 7.57 1ztsA10 MET 128 HA -0.00 0.14 0.59 -0.75 4.52 4.49 1ztsA10 MET 128 HB2 -0.00 0.03 0.09 -0.04 2.15 2.22 1ztsA10 MET 128 HB3 -0.00 0.00 0.03 -0.04 2.03 2.01 1ztsA10 MET 128 HG2 0.00 0.22 0.06 -0.04 2.63 2.86 1ztsA10 MET 128 HG3 0.01 -0.07 -0.03 -0.04 2.56 2.43 1ztsA10 MET 128 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1ztsA10 ARG 129 H -0.01 0.41 -0.07 -0.55 8.46 8.25 1ztsA10 ARG 129 HA -0.01 0.14 0.61 -0.75 4.34 4.32 1ztsA10 ARG 129 HB2 -0.01 0.07 0.08 -0.04 1.90 2.01 1ztsA10 ARG 129 HB3 -0.00 -0.00 -0.04 -0.04 1.80 1.71 1ztsA10 ARG 129 HG2 -0.01 0.04 0.10 -0.04 1.67 1.76 1ztsA10 ARG 129 HG3 -0.01 -0.04 0.00 -0.04 1.67 1.58 1ztsA10 ARG 129 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.10 1ztsA10 ARG 129 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.17 1ztsA10 SER 130 H -0.01 0.25 -0.36 -0.55 8.46 7.79 1ztsA10 SER 130 HA -0.00 0.16 0.74 -0.75 4.49 4.63 1ztsA10 SER 130 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 1ztsA10 SER 130 HB3 -0.00 -0.02 0.18 -0.04 3.93 4.04 1ztsA10 ILE 131 H -0.01 0.31 -0.71 -0.55 8.25 7.29 1ztsA10 ILE 131 HA -0.01 0.11 0.87 -0.75 4.18 4.39 1ztsA10 ILE 131 HB -0.01 0.29 -0.08 -0.04 1.89 2.05 1ztsA10 ILE 131 HG12 -0.01 -0.07 -0.17 -0.04 1.49 1.20 1ztsA10 ILE 131 HG13 -0.01 -0.15 0.12 -0.04 1.21 1.13 1ztsA10 ILE 131 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1ztsA10 ILE 131 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.85 1ztsA10 LEU 132 H -0.02 0.08 0.09 -0.55 8.37 7.97 1ztsA10 LEU 132 HA -0.01 0.17 0.53 -0.75 4.35 4.29 1ztsA10 LEU 132 HB2 -0.03 -0.08 0.18 -0.04 1.64 1.67 1ztsA10 LEU 132 HB3 -0.05 0.03 -0.06 -0.04 1.64 1.52 1ztsA10 LEU 132 HG -0.02 0.02 -0.06 -0.04 1.64 1.55 1ztsA10 LEU 132 HD13 -0.03 0.00 0.00 -0.04 0.93 0.86 1ztsA10 LEU 132 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1ztsA10 GLU 133 H -0.04 0.06 0.04 -0.55 8.60 8.12 1ztsA10 GLU 133 HA -0.02 -0.02 0.38 -0.75 4.29 3.88 1ztsA10 GLU 133 HB2 -0.01 -0.01 -0.40 -0.04 2.09 1.62 1ztsA10 GLU 133 HB3 -0.01 0.14 0.33 -0.04 1.99 2.41 1ztsA10 GLU 133 HG2 0.07 -0.04 -0.05 -0.04 2.34 2.28 1ztsA10 GLU 133 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 1ztsA10 HIS 134 H -0.00 0.87 0.26 -0.55 8.41 8.99 1ztsA10 HIS 134 HA -0.00 0.03 0.29 -0.75 4.63 4.19 1ztsA10 HIS 134 HB2 -0.04 -0.03 -0.45 -0.04 3.26 2.70 1ztsA10 HIS 134 HB3 -0.23 -0.05 -0.09 -0.04 3.20 2.79 1ztsA10 HIS 134 HD2 0.06 -0.07 0.08 -0.04 6.97 7.00 1ztsA10 HIS 134 HE1 0.04 -0.04 0.03 -0.04 7.75 7.74 1ztsA10 HIS 135 H 0.27 0.19 0.05 -0.55 8.41 8.37 1ztsA10 HIS 135 HA 0.04 0.16 0.93 -0.75 4.63 5.01 1ztsA10 HIS 135 HB2 0.03 0.07 -0.08 -0.04 3.26 3.24 1ztsA10 HIS 135 HB3 0.06 -0.02 0.15 -0.04 3.20 3.35 1ztsA10 HIS 135 HD2 0.02 0.05 0.07 -0.04 6.97 7.06 1ztsA10 HIS 135 HE1 -0.05 -0.02 -0.03 -0.04 7.75 7.61 1ztsA10 HIS 136 H -0.15 0.16 0.07 -0.55 8.41 7.94 1ztsA10 HIS 136 HA -0.15 0.15 0.52 -0.75 4.63 4.39 1ztsA10 HIS 136 HB2 -0.02 -0.00 0.19 -0.04 3.26 3.38 1ztsA10 HIS 136 HB3 -0.03 0.10 -0.08 -0.04 3.20 3.15 1ztsA10 HIS 136 HD2 -0.17 0.01 -0.13 -0.04 6.97 6.64 1ztsA10 HIS 136 HE1 -0.02 0.02 -0.10 -0.04 7.75 7.61 1ztsA10 HIS 137 H -0.07 0.16 0.15 -0.55 8.41 8.11 1ztsA10 HIS 137 HA 0.10 0.19 0.92 -0.75 4.63 5.08 1ztsA10 HIS 137 HB2 0.07 -0.06 0.02 -0.04 3.26 3.25 1ztsA10 HIS 137 HB3 0.09 0.03 -0.11 -0.04 3.20 3.18 1ztsA10 HIS 137 HD2 0.02 -0.11 -0.23 -0.04 6.97 6.61 1ztsA10 HIS 137 HE1 0.06 0.08 0.08 -0.04 7.75 7.92 1ztsA10 HIS 138 H 0.21 0.10 0.10 -0.55 8.41 8.28 1ztsA10 HIS 138 HA -0.10 0.20 0.71 -0.75 4.63 4.68 1ztsA10 HIS 138 HB2 0.02 -0.04 0.18 -0.04 3.26 3.38 1ztsA10 HIS 138 HB3 0.02 0.06 0.02 -0.04 3.20 3.26 1ztsA10 HIS 138 HD2 -0.02 -0.02 -0.18 -0.04 6.97 6.71 1ztsA10 HIS 138 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 1ztsA10 HIS 139 H 0.24 0.07 0.05 -0.55 8.41 8.23 1ztsA10 HIS 139 HA 0.04 0.30 0.73 -0.75 4.63 4.95 1ztsA10 HIS 139 HB2 0.06 -0.01 -0.04 -0.04 3.26 3.23 1ztsA10 HIS 139 HB3 0.05 0.01 0.07 -0.04 3.20 3.30 1ztsA10 HIS 139 HD2 0.02 0.06 0.05 -0.04 6.97 7.06 1ztsA10 HIS 139 HE1 0.01 0.01 0.01 -0.04 7.75 7.73