============================================================================= 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 19.182 -6.085 -6.674 -99.200 -91.000 PHE 15 1.000 17.323 -11.176 -17.557 -99.200 -91.000 HIS 43 0.900 -0.231 -8.860 8.978 -99.200 -91.000 PHE 45 1.000 4.451 -4.361 5.226 -99.200 -91.000 TYR 50 0.840 3.179 -3.698 12.420 -99.200 -91.000 PHE 67 1.000 9.162 -14.304 -12.148 -99.200 -91.000 TYR 68 0.840 4.713 -11.268 -12.615 -99.200 -91.000 TYR 81 0.840 -1.018 -12.001 -24.883 -99.200 -91.000 TYR 89 0.840 3.002 -22.592 -15.106 -99.200 -91.000 TYR 91 0.840 4.105 -15.371 -18.150 -99.200 -91.000 TYR 105 0.840 7.553 -18.458 2.786 -99.200 -91.000 TYR 111 0.840 9.321 -7.207 9.588 -99.200 -91.000 HIS 134 0.900 23.432 -30.715 -1.610 -99.200 -91.000 HIS 135 0.900 23.850 -37.416 -5.995 -99.200 -91.000 HIS 136 0.900 18.099 -31.588 -2.226 -99.200 -91.000 HIS 137 0.900 13.695 -38.023 -5.646 -99.200 -91.000 HIS 138 0.900 19.019 -42.220 -9.901 -99.200 -91.000 HIS 139 0.900 15.241 -37.212 -12.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ztsA11 MET 1 HA 0.03 0.02 0.21 -0.75 4.52 4.02 1ztsA11 MET 1 HB2 0.02 -0.19 0.14 -0.04 2.15 2.08 1ztsA11 MET 1 HB3 0.03 0.02 -0.02 -0.04 2.03 2.01 1ztsA11 MET 1 HG2 0.01 -0.00 0.05 -0.04 2.63 2.65 1ztsA11 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 1ztsA11 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1ztsA11 LEU 2 H 0.02 0.04 0.08 -0.55 8.37 7.96 1ztsA11 LEU 2 HA 0.03 0.10 0.45 -0.75 4.35 4.18 1ztsA11 LEU 2 HB2 0.02 0.03 0.07 -0.04 1.64 1.71 1ztsA11 LEU 2 HB3 0.01 -0.13 -0.01 -0.04 1.64 1.47 1ztsA11 LEU 2 HG 0.02 -0.01 -0.02 -0.04 1.64 1.59 1ztsA11 LEU 2 HD13 0.00 -0.02 0.03 -0.04 0.93 0.89 1ztsA11 LEU 2 HD23 0.06 0.02 -0.03 -0.04 0.89 0.89 1ztsA11 LEU 3 H -0.01 0.06 0.11 -0.55 8.37 7.98 1ztsA11 LEU 3 HA -0.01 0.27 0.83 -0.75 4.35 4.68 1ztsA11 LEU 3 HB2 -0.05 -0.05 0.07 -0.04 1.64 1.57 1ztsA11 LEU 3 HB3 -0.03 -0.01 0.17 -0.04 1.64 1.73 1ztsA11 LEU 3 HG -0.01 0.22 -0.39 -0.04 1.64 1.42 1ztsA11 LEU 3 HD13 -0.06 0.03 -0.05 -0.04 0.93 0.82 1ztsA11 LEU 3 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 1ztsA11 ILE 4 H -0.01 0.04 -0.05 -0.55 8.25 7.68 1ztsA11 ILE 4 HA -0.02 0.22 0.85 -0.75 4.18 4.47 1ztsA11 ILE 4 HB -0.01 -0.03 0.11 -0.04 1.89 1.91 1ztsA11 ILE 4 HG12 -0.00 -0.04 -0.02 -0.04 1.49 1.38 1ztsA11 ILE 4 HG13 0.00 0.02 -0.20 -0.04 1.21 0.99 1ztsA11 ILE 4 HG23 -0.03 0.00 -0.04 -0.04 0.93 0.82 1ztsA11 ILE 4 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 1ztsA11 THR 5 H -0.01 0.14 0.17 -0.55 8.28 8.03 1ztsA11 THR 5 HA 0.00 0.33 0.93 -0.75 4.39 4.90 1ztsA11 THR 5 HB -0.00 0.13 0.01 -0.04 4.32 4.43 1ztsA11 THR 5 HG23 0.00 -0.04 0.09 -0.04 1.22 1.23 1ztsA11 PRO 6 HA 0.02 0.10 0.37 -0.51 4.44 4.43 1ztsA11 PRO 6 HB2 0.02 0.09 0.05 -0.04 2.28 2.40 1ztsA11 PRO 6 HB3 0.02 -0.00 -0.08 -0.04 2.02 1.91 1ztsA11 PRO 6 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1ztsA11 PRO 6 HG3 0.01 0.15 0.11 -0.04 2.03 2.25 1ztsA11 PRO 6 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 1ztsA11 PRO 6 HD3 0.01 0.26 0.19 -0.04 3.65 4.07 1ztsA11 ASP 7 H 0.02 0.08 -0.36 -0.55 8.40 7.58 1ztsA11 ASP 7 HA 0.02 0.21 0.53 -0.75 4.63 4.64 1ztsA11 ASP 7 HB2 0.01 -0.05 0.06 -0.04 2.71 2.69 1ztsA11 ASP 7 HB3 0.02 0.06 -0.06 -0.04 2.70 2.68 1ztsA11 GLU 8 H 0.02 0.17 -0.23 -0.55 8.60 8.02 1ztsA11 GLU 8 HA 0.04 0.14 0.47 -0.75 4.29 4.18 1ztsA11 GLU 8 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 1ztsA11 GLU 8 HB3 0.01 0.04 -0.06 -0.04 1.99 1.94 1ztsA11 GLU 8 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 1ztsA11 GLU 8 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 1ztsA11 LEU 9 H 0.05 0.17 -0.32 -0.55 8.37 7.72 1ztsA11 LEU 9 HA 0.13 0.06 0.37 -0.75 4.35 4.15 1ztsA11 LEU 9 HB2 0.06 -0.03 0.06 -0.04 1.64 1.69 1ztsA11 LEU 9 HB3 0.05 0.18 0.09 -0.04 1.64 1.92 1ztsA11 LEU 9 HG 0.07 0.06 -0.41 -0.04 1.64 1.32 1ztsA11 LEU 9 HD13 0.12 -0.05 -0.07 -0.04 0.93 0.88 1ztsA11 LEU 9 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.81 1ztsA11 LYS 10 H 0.06 0.25 -0.31 -0.55 8.42 7.86 1ztsA11 LYS 10 HA 0.06 0.02 0.29 -0.75 4.32 3.93 1ztsA11 LYS 10 HB2 0.03 -0.03 -0.04 -0.04 1.87 1.79 1ztsA11 LYS 10 HB3 0.04 0.16 -0.01 -0.04 1.79 1.94 1ztsA11 LYS 10 HG2 0.04 -0.04 0.12 -0.04 1.46 1.53 1ztsA11 LYS 10 HG3 0.03 0.03 -0.03 -0.04 1.46 1.46 1ztsA11 LYS 10 HD2 0.02 0.20 0.06 -0.04 1.69 1.93 1ztsA11 LYS 10 HD3 0.02 -0.13 0.06 -0.04 1.68 1.59 1ztsA11 LYS 10 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1ztsA11 LYS 10 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1ztsA11 SER 11 H 0.06 0.20 -0.31 -0.55 8.46 7.86 1ztsA11 SER 11 HA 0.04 0.06 0.39 -0.75 4.49 4.23 1ztsA11 SER 11 HB2 0.05 0.10 0.19 -0.04 3.95 4.25 1ztsA11 SER 11 HB3 0.06 -0.02 -0.04 -0.04 3.93 3.89 1ztsA11 TYR 12 H 0.16 0.33 -0.37 -0.55 8.29 7.86 1ztsA11 TYR 12 HA 0.01 0.06 0.63 -0.75 4.56 4.51 1ztsA11 TYR 12 HB2 0.01 -0.08 0.03 -0.04 3.06 2.99 1ztsA11 TYR 12 HB3 0.02 0.04 0.12 -0.04 2.98 3.12 1ztsA11 TYR 12 HD2 0.02 0.04 -0.06 -0.04 7.15 7.10 1ztsA11 TYR 12 HE2 0.02 -0.04 -0.10 -0.04 6.85 6.69 1ztsA11 SER 13 H 0.09 0.50 -0.03 -0.55 8.46 8.46 1ztsA11 SER 13 HA -0.18 -0.04 0.42 -0.75 4.49 3.93 1ztsA11 SER 13 HB2 0.08 0.00 0.13 -0.04 3.95 4.13 1ztsA11 SER 13 HB3 0.06 0.10 0.10 -0.04 3.93 4.15 1ztsA11 VAL 14 H -0.04 -0.04 0.20 -0.55 8.24 7.80 1ztsA11 VAL 14 HA -0.08 0.32 0.84 -0.75 4.13 4.45 1ztsA11 VAL 14 HB -0.18 -0.03 0.05 -0.04 2.12 1.92 1ztsA11 VAL 14 HG13 -0.14 0.04 -0.06 -0.04 0.97 0.76 1ztsA11 VAL 14 HG23 -0.21 -0.03 0.04 -0.04 0.95 0.71 1ztsA11 PHE 15 H 0.11 -0.05 0.13 -0.55 8.34 7.97 1ztsA11 PHE 15 HA -0.02 0.09 0.54 -0.75 4.62 4.48 1ztsA11 PHE 15 HB2 -0.02 0.05 0.20 -0.04 3.15 3.33 1ztsA11 PHE 15 HB3 -0.02 -0.18 0.07 -0.04 3.06 2.89 1ztsA11 PHE 15 HD2 -0.02 -0.04 0.09 -0.04 7.28 7.26 1ztsA11 PHE 15 HE2 -0.02 0.02 0.02 -0.04 7.38 7.37 1ztsA11 PHE 15 HZ -0.02 0.01 0.01 -0.04 7.32 7.29 1ztsA11 GLU 16 H 0.11 0.20 0.24 -0.55 8.60 8.60 1ztsA11 GLU 16 HA 0.05 0.18 0.39 -0.75 4.29 4.14 1ztsA11 GLU 16 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 1ztsA11 GLU 16 HB3 0.02 0.09 0.14 -0.04 1.99 2.20 1ztsA11 GLU 16 HG2 0.10 -0.08 0.13 -0.04 2.34 2.45 1ztsA11 GLU 16 HG3 0.06 0.02 -0.16 -0.04 2.34 2.22 1ztsA11 SER 17 H 0.17 -0.00 -0.37 -0.55 8.46 7.72 1ztsA11 SER 17 HA 0.03 0.12 0.44 -0.75 4.49 4.33 1ztsA11 SER 17 HB2 -0.03 -0.05 0.10 -0.04 3.95 3.92 1ztsA11 SER 17 HB3 -0.03 0.11 0.05 -0.04 3.93 4.03 1ztsA11 VAL 18 H 0.08 0.06 -0.18 -0.55 8.24 7.65 1ztsA11 VAL 18 HA 0.02 0.08 0.30 -0.75 4.13 3.77 1ztsA11 VAL 18 HB 0.08 0.10 -0.03 -0.04 2.12 2.23 1ztsA11 VAL 18 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 1ztsA11 VAL 18 HG23 0.04 -0.02 -0.05 -0.04 0.95 0.88 1ztsA11 LYS 19 H 0.05 0.13 -0.52 -0.55 8.42 7.53 1ztsA11 LYS 19 HA 0.03 0.05 0.49 -0.75 4.32 4.14 1ztsA11 LYS 19 HB2 0.03 -0.00 0.04 -0.04 1.87 1.89 1ztsA11 LYS 19 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.71 1ztsA11 LYS 19 HG2 0.03 0.04 -0.06 -0.04 1.46 1.44 1ztsA11 LYS 19 HG3 0.05 0.10 -0.07 -0.04 1.46 1.50 1ztsA11 LYS 19 HD2 0.02 -0.12 -0.25 -0.04 1.69 1.30 1ztsA11 LYS 19 HD3 0.01 -0.07 -0.11 -0.04 1.68 1.48 1ztsA11 LYS 19 HE2 0.01 0.08 -0.06 -0.04 2.99 2.97 1ztsA11 LYS 19 HE3 0.01 0.00 -0.35 -0.04 2.99 2.61 1ztsA11 THR 20 H 0.03 0.51 -0.04 -0.55 8.28 8.24 1ztsA11 THR 20 HA 0.02 -0.05 0.36 -0.75 4.39 3.96 1ztsA11 THR 20 HB 0.01 -0.09 -0.00 -0.04 4.32 4.21 1ztsA11 THR 20 HG23 0.02 -0.06 0.05 -0.04 1.22 1.18 1ztsA11 ARG 21 H 0.02 0.34 -0.37 -0.55 8.46 7.90 1ztsA11 ARG 21 HA 0.01 -0.06 0.33 -0.75 4.34 3.87 1ztsA11 ARG 21 HB2 0.01 0.14 0.05 -0.04 1.90 2.07 1ztsA11 ARG 21 HB3 0.01 -0.06 -0.04 -0.04 1.80 1.67 1ztsA11 ARG 21 HG2 0.01 -0.12 0.02 -0.04 1.67 1.53 1ztsA11 ARG 21 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 1ztsA11 ARG 21 HD2 -0.00 0.06 -0.07 -0.04 3.22 3.16 1ztsA11 ARG 21 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.10 1ztsA11 PRO 22 HA 0.01 0.21 0.45 -0.51 4.44 4.60 1ztsA11 PRO 22 HB2 0.01 -0.33 0.24 -0.04 2.28 2.15 1ztsA11 PRO 22 HB3 0.01 0.14 0.19 -0.04 2.02 2.32 1ztsA11 PRO 22 HG2 0.01 -0.27 0.06 -0.04 2.03 1.78 1ztsA11 PRO 22 HG3 0.01 0.11 0.11 -0.04 2.03 2.21 1ztsA11 PRO 22 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 1ztsA11 PRO 22 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 1ztsA11 ASP 23 H 0.01 0.11 0.21 -0.55 8.40 8.19 1ztsA11 ASP 23 HA 0.01 0.28 0.76 -0.75 4.63 4.92 1ztsA11 ASP 23 HB2 0.01 0.00 0.05 -0.04 2.71 2.72 1ztsA11 ASP 23 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1ztsA11 GLU 24 H 0.01 0.04 0.11 -0.55 8.60 8.21 1ztsA11 GLU 24 HA 0.00 0.16 0.52 -0.75 4.29 4.23 1ztsA11 GLU 24 HB2 0.00 0.07 0.04 -0.04 2.09 2.16 1ztsA11 GLU 24 HB3 0.00 0.05 0.12 -0.04 1.99 2.12 1ztsA11 GLU 24 HG2 0.00 -0.25 0.16 -0.04 2.34 2.22 1ztsA11 GLU 24 HG3 0.00 0.09 -0.03 -0.04 2.34 2.36 1ztsA11 LEU 25 H 0.00 0.07 -0.16 -0.55 8.37 7.74 1ztsA11 LEU 25 HA -0.00 0.10 0.41 -0.75 4.35 4.10 1ztsA11 LEU 25 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 1ztsA11 LEU 25 HB3 0.00 0.07 -0.05 -0.04 1.64 1.62 1ztsA11 LEU 25 HG 0.00 -0.10 0.04 -0.04 1.64 1.55 1ztsA11 LEU 25 HD13 0.00 0.04 0.01 -0.04 0.93 0.95 1ztsA11 LEU 25 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1ztsA11 LEU 26 H 0.01 0.20 -0.41 -0.55 8.37 7.62 1ztsA11 LEU 26 HA 0.02 0.06 0.32 -0.75 4.35 3.99 1ztsA11 LEU 26 HB2 0.02 0.05 0.07 -0.04 1.64 1.73 1ztsA11 LEU 26 HB3 0.02 -0.09 0.04 -0.04 1.64 1.58 1ztsA11 LEU 26 HG 0.02 0.20 0.03 -0.04 1.64 1.85 1ztsA11 LEU 26 HD13 0.03 -0.01 0.05 -0.04 0.93 0.95 1ztsA11 LEU 26 HD23 0.03 -0.03 0.03 -0.04 0.89 0.87 1ztsA11 LYS 27 H 0.01 0.26 -0.58 -0.55 8.42 7.56 1ztsA11 LYS 27 HA 0.01 0.01 0.41 -0.75 4.32 4.00 1ztsA11 LYS 27 HB2 0.00 0.22 0.19 -0.04 1.87 2.24 1ztsA11 LYS 27 HB3 0.00 0.00 -0.01 -0.04 1.79 1.74 1ztsA11 LYS 27 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1ztsA11 LYS 27 HG3 0.01 -0.09 0.07 -0.04 1.46 1.41 1ztsA11 LYS 27 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 1ztsA11 LYS 27 HD3 0.01 0.11 0.15 -0.04 1.68 1.90 1ztsA11 LYS 27 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1ztsA11 LYS 27 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1ztsA11 GLN 28 H 0.00 0.36 -0.10 -0.55 8.47 8.19 1ztsA11 GLN 28 HA -0.01 0.04 0.39 -0.75 4.36 4.03 1ztsA11 GLN 28 HB2 -0.01 0.12 0.22 -0.04 2.15 2.43 1ztsA11 GLN 28 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.92 1ztsA11 GLN 28 HG2 -0.01 -0.00 0.06 -0.04 2.40 2.40 1ztsA11 GLN 28 HG3 -0.01 0.04 0.06 -0.04 2.39 2.44 1ztsA11 GLN 28 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1ztsA11 GLN 28 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1ztsA11 ASP 29 H -0.00 0.50 -0.25 -0.55 8.40 8.10 1ztsA11 ASP 29 HA -0.04 0.02 0.43 -0.75 4.63 4.29 1ztsA11 ASP 29 HB2 0.01 0.09 0.07 -0.04 2.71 2.83 1ztsA11 ASP 29 HB3 0.03 0.05 0.07 -0.04 2.70 2.82 1ztsA11 ILE 30 H 0.02 0.65 -0.03 -0.55 8.25 8.34 1ztsA11 ILE 30 HA 0.04 -0.03 0.40 -0.75 4.18 3.84 1ztsA11 ILE 30 HB 0.02 0.15 0.16 -0.04 1.89 2.17 1ztsA11 ILE 30 HG12 0.03 -0.08 -0.03 -0.04 1.49 1.37 1ztsA11 ILE 30 HG13 0.03 0.12 0.14 -0.04 1.21 1.46 1ztsA11 ILE 30 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.74 1ztsA11 ILE 30 HD13 0.02 -0.04 -0.24 -0.04 0.88 0.58 1ztsA11 LEU 31 H 0.01 0.62 -0.14 -0.55 8.37 8.31 1ztsA11 LEU 31 HA 0.01 -0.03 0.43 -0.75 4.35 4.01 1ztsA11 LEU 31 HB2 -0.00 0.12 0.10 -0.04 1.64 1.82 1ztsA11 LEU 31 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 1ztsA11 LEU 31 HG 0.01 0.23 0.09 -0.04 1.64 1.92 1ztsA11 LEU 31 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 1ztsA11 LEU 31 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1ztsA11 GLU 32 H -0.01 0.34 -0.49 -0.55 8.60 7.89 1ztsA11 GLU 32 HA -0.02 0.06 0.57 -0.75 4.29 4.15 1ztsA11 GLU 32 HB2 -0.06 0.16 0.27 -0.04 2.09 2.42 1ztsA11 GLU 32 HB3 -0.14 -0.07 0.01 -0.04 1.99 1.75 1ztsA11 GLU 32 HG2 -0.10 -0.04 0.04 -0.04 2.34 2.19 1ztsA11 GLU 32 HG3 -0.07 -0.04 0.07 -0.04 2.34 2.27 1ztsA11 ALA 33 H 0.03 0.48 -0.15 -0.55 8.40 8.21 1ztsA11 ALA 33 HA 0.12 0.07 0.55 -0.75 4.34 4.33 1ztsA11 ALA 33 HB3 0.11 0.01 0.02 -0.04 1.41 1.51 1ztsA11 THR 34 H 0.04 0.58 -0.02 -0.55 8.28 8.32 1ztsA11 THR 34 HA 0.04 -0.05 0.37 -0.75 4.39 3.99 1ztsA11 THR 34 HB 0.03 0.02 0.11 -0.04 4.32 4.45 1ztsA11 THR 34 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1ztsA11 ALA 35 H 0.02 0.23 -0.87 -0.55 8.40 7.23 1ztsA11 ALA 35 HA -0.00 0.05 0.34 -0.75 4.34 3.97 1ztsA11 ALA 35 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1ztsA11 ASP 36 H 0.05 0.51 -0.28 -0.55 8.40 8.14 1ztsA11 ASP 36 HA 0.05 0.11 0.51 -0.75 4.63 4.55 1ztsA11 ASP 36 HB2 0.10 0.05 0.14 -0.04 2.71 2.96 1ztsA11 ASP 36 HB3 0.06 -0.04 0.15 -0.04 2.70 2.84 1ztsA11 ILE 37 H 0.04 0.28 -0.01 -0.55 8.25 8.02 1ztsA11 ILE 37 HA 0.05 0.03 0.37 -0.75 4.18 3.87 1ztsA11 ILE 37 HB 0.03 0.07 0.11 -0.04 1.89 2.06 1ztsA11 ILE 37 HG12 0.04 -0.03 -0.03 -0.04 1.49 1.42 1ztsA11 ILE 37 HG13 0.05 0.08 0.03 -0.04 1.21 1.33 1ztsA11 ILE 37 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1ztsA11 ILE 37 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 1ztsA11 ILE 38 H -0.01 0.57 -0.09 -0.55 8.25 8.18 1ztsA11 ILE 38 HA -0.12 0.08 0.41 -0.75 4.18 3.80 1ztsA11 ILE 38 HB -0.05 0.08 0.02 -0.04 1.89 1.90 1ztsA11 ILE 38 HG12 -0.26 0.10 0.13 -0.04 1.49 1.42 1ztsA11 ILE 38 HG13 -0.05 -0.00 0.14 -0.04 1.21 1.25 1ztsA11 ILE 38 HG23 -0.13 -0.06 -0.32 -0.04 0.93 0.38 1ztsA11 ILE 38 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 1ztsA11 LEU 39 H -0.01 0.25 -0.70 -0.55 8.37 7.38 1ztsA11 LEU 39 HA -0.02 0.01 0.40 -0.75 4.35 3.98 1ztsA11 LEU 39 HB2 0.02 0.23 0.25 -0.04 1.64 2.09 1ztsA11 LEU 39 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.55 1ztsA11 LEU 39 HG -0.01 -0.03 0.04 -0.04 1.64 1.61 1ztsA11 LEU 39 HD13 0.02 -0.03 0.00 -0.04 0.93 0.88 1ztsA11 LEU 39 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.87 1ztsA11 LYS 40 H 0.03 0.36 -0.38 -0.55 8.42 7.87 1ztsA11 LYS 40 HA 0.09 0.08 0.61 -0.75 4.32 4.34 1ztsA11 LYS 40 HB2 0.08 0.11 0.20 -0.04 1.87 2.23 1ztsA11 LYS 40 HB3 0.21 -0.07 -0.04 -0.04 1.79 1.85 1ztsA11 LYS 40 HG2 0.18 -0.05 -0.02 -0.04 1.46 1.53 1ztsA11 LYS 40 HG3 0.08 0.09 -0.06 -0.04 1.46 1.54 1ztsA11 LYS 40 HD2 0.11 -0.04 -0.08 -0.04 1.69 1.64 1ztsA11 LYS 40 HD3 0.25 -0.11 -0.06 -0.04 1.68 1.72 1ztsA11 LYS 40 HE2 0.05 0.08 -0.22 -0.04 2.99 2.86 1ztsA11 LYS 40 HE3 0.05 -0.08 -0.11 -0.04 2.99 2.81 1ztsA11 VAL 41 H 0.01 0.49 0.10 -0.55 8.24 8.29 1ztsA11 VAL 41 HA 0.04 -0.02 0.54 -0.75 4.13 3.94 1ztsA11 VAL 41 HB 0.13 0.22 0.21 -0.04 2.12 2.64 1ztsA11 VAL 41 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.89 1ztsA11 VAL 41 HG23 -0.06 -0.04 0.12 -0.04 0.95 0.94 1ztsA11 GLY 42 H -0.05 0.45 -0.15 -0.55 8.43 8.14 1ztsA11 GLY 42 HA2 -0.14 0.02 0.24 -0.51 4.01 3.63 1ztsA11 GLY 42 HA3 -0.20 0.14 0.59 -0.51 4.01 4.03 1ztsA11 HIS 43 H -0.12 0.24 0.06 -0.55 8.41 8.04 1ztsA11 HIS 43 HA -0.11 0.06 0.69 -0.75 4.63 4.52 1ztsA11 HIS 43 HB2 -0.18 0.05 -0.03 -0.04 3.26 3.07 1ztsA11 HIS 43 HB3 -0.14 -0.16 0.06 -0.04 3.20 2.92 1ztsA11 HIS 43 HD2 0.05 0.11 -0.23 -0.04 6.97 6.85 1ztsA11 HIS 43 HE1 0.06 -0.07 0.04 -0.04 7.75 7.74 1ztsA11 ASP 44 H -0.09 0.14 0.10 -0.55 8.40 8.01 1ztsA11 ASP 44 HA -0.37 0.22 0.81 -0.75 4.63 4.53 1ztsA11 ASP 44 HB2 -0.07 0.06 0.09 -0.04 2.71 2.76 1ztsA11 ASP 44 HB3 -0.09 0.01 -0.03 -0.04 2.70 2.54 1ztsA11 PHE 45 H -0.34 0.02 -0.25 -0.55 8.34 7.22 1ztsA11 PHE 45 HA -0.04 0.09 0.30 -0.75 4.62 4.22 1ztsA11 PHE 45 HB2 -0.05 0.17 0.02 -0.04 3.15 3.25 1ztsA11 PHE 45 HB3 -0.11 0.02 0.16 -0.04 3.06 3.09 1ztsA11 PHE 45 HD2 -0.16 0.06 -0.08 -0.04 7.28 7.07 1ztsA11 PHE 45 HE2 -0.12 -0.05 -0.03 -0.04 7.38 7.13 1ztsA11 PHE 45 HZ -0.14 -0.08 -0.01 -0.04 7.32 7.05 1ztsA11 SER 46 H 0.09 -0.07 -0.17 -0.55 8.46 7.77 1ztsA11 SER 46 HA 0.07 0.19 0.35 -0.75 4.49 4.35 1ztsA11 SER 46 HB2 0.05 -0.05 0.03 -0.04 3.95 3.95 1ztsA11 SER 46 HB3 0.07 -0.06 0.04 -0.04 3.93 3.93 1ztsA11 ASP 47 H 0.13 0.02 -0.07 -0.55 8.40 7.94 1ztsA11 ASP 47 HA 0.08 -0.00 0.35 -0.75 4.63 4.30 1ztsA11 ASP 47 HB2 0.21 0.05 0.06 -0.04 2.71 2.99 1ztsA11 ASP 47 HB3 0.15 -0.07 -0.13 -0.04 2.70 2.61 1ztsA11 ALA 48 H 0.06 0.13 0.23 -0.55 8.40 8.27 1ztsA11 ALA 48 HA 0.04 0.20 0.35 -0.75 4.34 4.18 1ztsA11 ALA 48 HB3 0.03 0.00 0.11 -0.04 1.41 1.52 1ztsA11 GLU 49 H 0.07 -0.01 -0.54 -0.55 8.60 7.58 1ztsA11 GLU 49 HA 0.05 0.18 0.65 -0.75 4.29 4.43 1ztsA11 GLU 49 HB2 0.04 0.02 0.15 -0.04 2.09 2.27 1ztsA11 GLU 49 HB3 0.04 -0.01 0.01 -0.04 1.99 1.98 1ztsA11 GLU 49 HG2 0.05 -0.09 -0.05 -0.04 2.34 2.21 1ztsA11 GLU 49 HG3 0.07 0.06 -0.22 -0.04 2.34 2.21 1ztsA11 TYR 50 H 0.12 0.49 -0.73 -0.55 8.29 7.61 1ztsA11 TYR 50 HA 0.01 0.06 0.43 -0.75 4.56 4.32 1ztsA11 TYR 50 HB2 0.03 0.05 -0.24 -0.04 3.06 2.86 1ztsA11 TYR 50 HB3 0.05 -0.06 0.03 -0.04 2.98 2.97 1ztsA11 TYR 50 HD2 0.03 -0.03 0.06 -0.04 7.15 7.18 1ztsA11 TYR 50 HE2 -0.04 -0.01 0.01 -0.04 6.85 6.78 1ztsA11 ILE 51 H -0.02 0.13 -0.13 -0.55 8.25 7.67 1ztsA11 ILE 51 HA -0.24 0.20 0.90 -0.75 4.18 4.28 1ztsA11 ILE 51 HB -0.07 -0.06 0.16 -0.04 1.89 1.88 1ztsA11 ILE 51 HG12 0.07 0.25 -0.25 -0.04 1.49 1.52 1ztsA11 ILE 51 HG13 0.03 -0.11 -0.23 -0.04 1.21 0.86 1ztsA11 ILE 51 HG23 -0.14 0.03 -0.03 -0.04 0.93 0.75 1ztsA11 ILE 51 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 1ztsA11 PRO 52 HA -0.23 0.01 0.40 -0.51 4.44 4.11 1ztsA11 PRO 52 HB2 -0.41 -0.03 -0.07 -0.04 2.28 1.74 1ztsA11 PRO 52 HB3 -0.10 0.01 0.02 -0.04 2.02 1.91 1ztsA11 PRO 52 HG2 -0.67 0.02 0.05 -0.04 2.03 1.39 1ztsA11 PRO 52 HG3 -0.28 0.05 -0.01 -0.04 2.03 1.74 1ztsA11 PRO 52 HD2 -0.64 0.23 0.02 -0.04 3.68 3.25 1ztsA11 PRO 52 HD3 -0.53 -0.00 -0.52 -0.04 3.65 2.55 1ztsA11 LEU 53 H -0.23 0.13 0.06 -0.55 8.37 7.78 1ztsA11 LEU 53 HA -0.38 0.16 0.86 -0.75 4.35 4.23 1ztsA11 LEU 53 HB2 -0.23 0.13 -0.09 -0.04 1.64 1.41 1ztsA11 LEU 53 HB3 -0.15 -0.03 0.23 -0.04 1.64 1.65 1ztsA11 LEU 53 HG -0.14 -0.04 -0.02 -0.04 1.64 1.39 1ztsA11 LEU 53 HD13 -0.23 -0.00 -0.05 -0.04 0.93 0.61 1ztsA11 LEU 53 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.71 1ztsA11 PRO 54 HA -0.08 0.17 0.41 -0.51 4.44 4.44 1ztsA11 PRO 54 HB2 -0.03 -0.23 0.19 -0.04 2.28 2.16 1ztsA11 PRO 54 HB3 -0.01 0.15 0.11 -0.04 2.02 2.23 1ztsA11 PRO 54 HG2 -0.20 -0.31 0.00 -0.04 2.03 1.48 1ztsA11 PRO 54 HG3 -0.44 0.18 -0.00 -0.04 2.03 1.73 1ztsA11 PRO 54 HD2 -0.45 0.18 0.04 -0.04 3.68 3.42 1ztsA11 PRO 54 HD3 -0.56 0.17 -0.26 -0.04 3.65 2.96 1ztsA11 GLU 55 H -0.03 0.19 0.18 -0.55 8.60 8.39 1ztsA11 GLU 55 HA -0.06 0.20 0.61 -0.75 4.29 4.29 1ztsA11 GLU 55 HB2 -0.03 0.07 0.10 -0.04 2.09 2.18 1ztsA11 GLU 55 HB3 -0.02 0.00 0.10 -0.04 1.99 2.03 1ztsA11 GLU 55 HG2 -0.03 -0.01 -0.12 -0.04 2.34 2.14 1ztsA11 GLU 55 HG3 -0.05 0.00 0.09 -0.04 2.34 2.34 1ztsA11 THR 56 H -0.03 0.06 -0.04 -0.55 8.28 7.72 1ztsA11 THR 56 HA -0.02 0.14 0.47 -0.75 4.39 4.22 1ztsA11 THR 56 HB 0.01 0.07 0.04 -0.04 4.32 4.40 1ztsA11 THR 56 HG23 0.02 0.01 0.08 -0.04 1.22 1.29 1ztsA11 VAL 57 H -0.08 0.10 -0.24 -0.55 8.24 7.47 1ztsA11 VAL 57 HA -0.03 0.06 0.32 -0.75 4.13 3.73 1ztsA11 VAL 57 HB -0.16 0.06 -0.01 -0.04 2.12 1.97 1ztsA11 VAL 57 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1ztsA11 VAL 57 HG23 -0.19 0.03 -0.00 -0.04 0.95 0.74 1ztsA11 ARG 58 H -0.09 0.29 -0.37 -0.55 8.46 7.74 1ztsA11 ARG 58 HA -0.06 0.03 0.29 -0.75 4.34 3.84 1ztsA11 ARG 58 HB2 -0.08 0.19 0.10 -0.04 1.90 2.06 1ztsA11 ARG 58 HB3 -0.10 0.04 -0.08 -0.04 1.80 1.63 1ztsA11 ARG 58 HG2 -0.07 -0.08 0.02 -0.04 1.67 1.50 1ztsA11 ARG 58 HG3 -0.08 0.03 -0.01 -0.04 1.67 1.58 1ztsA11 ARG 58 HD2 -0.06 -0.01 -0.00 -0.04 3.22 3.10 1ztsA11 ARG 58 HD3 -0.07 0.09 -0.01 -0.04 3.22 3.20 1ztsA11 LEU 59 H -0.08 0.31 -0.48 -0.55 8.37 7.58 1ztsA11 LEU 59 HA -0.20 0.06 0.47 -0.75 4.35 3.93 1ztsA11 LEU 59 HB2 -0.11 0.09 0.11 -0.04 1.64 1.69 1ztsA11 LEU 59 HB3 -0.05 0.08 0.12 -0.04 1.64 1.75 1ztsA11 LEU 59 HG -0.01 -0.05 -0.15 -0.04 1.64 1.39 1ztsA11 LEU 59 HD13 -0.30 -0.01 -0.00 -0.04 0.93 0.59 1ztsA11 LEU 59 HD23 0.00 0.01 -0.02 -0.04 0.89 0.83 1ztsA11 ALA 60 H -0.03 0.61 -0.09 -0.55 8.40 8.35 1ztsA11 ALA 60 HA 0.02 -0.03 0.38 -0.75 4.34 3.95 1ztsA11 ALA 60 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1ztsA11 LEU 61 H -0.00 0.61 -0.23 -0.55 8.37 8.20 1ztsA11 LEU 61 HA 0.04 0.01 0.46 -0.75 4.35 4.11 1ztsA11 LEU 61 HB2 0.01 0.13 0.08 -0.04 1.64 1.82 1ztsA11 LEU 61 HB3 0.01 0.06 -0.04 -0.04 1.64 1.63 1ztsA11 LEU 61 HG 0.03 0.00 -0.01 -0.04 1.64 1.62 1ztsA11 LEU 61 HD13 0.05 0.02 0.07 -0.04 0.93 1.02 1ztsA11 LEU 61 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.83 1ztsA11 LEU 62 H -0.02 0.39 -0.25 -0.55 8.37 7.95 1ztsA11 LEU 62 HA 0.05 -0.02 0.36 -0.75 4.35 3.99 1ztsA11 LEU 62 HB2 -0.15 0.13 0.22 -0.04 1.64 1.80 1ztsA11 LEU 62 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 1ztsA11 LEU 62 HG -0.08 0.10 0.10 -0.04 1.64 1.72 1ztsA11 LEU 62 HD13 -0.34 -0.03 -0.17 -0.04 0.93 0.36 1ztsA11 LEU 62 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.71 1ztsA11 LYS 63 H 0.07 0.52 -0.32 -0.55 8.42 8.14 1ztsA11 LYS 63 HA 0.18 0.07 0.48 -0.75 4.32 4.31 1ztsA11 LYS 63 HB2 0.06 0.12 0.14 -0.04 1.87 2.15 1ztsA11 LYS 63 HB3 0.08 -0.06 -0.00 -0.04 1.79 1.76 1ztsA11 LYS 63 HG2 0.24 0.01 -0.04 -0.04 1.46 1.63 1ztsA11 LYS 63 HG3 0.09 -0.01 -0.06 -0.04 1.46 1.44 1ztsA11 LYS 63 HD2 0.08 -0.05 -0.03 -0.04 1.69 1.65 1ztsA11 LYS 63 HD3 0.15 0.01 -0.02 -0.04 1.68 1.78 1ztsA11 LYS 63 HE2 0.17 0.03 -0.04 -0.04 2.99 3.11 1ztsA11 LYS 63 HE3 0.13 -0.00 -0.06 -0.04 2.99 3.01 1ztsA11 LEU 64 H 0.07 0.46 -0.02 -0.55 8.37 8.33 1ztsA11 LEU 64 HA 0.10 0.03 0.48 -0.75 4.35 4.20 1ztsA11 LEU 64 HB2 0.07 0.13 0.26 -0.04 1.64 2.06 1ztsA11 LEU 64 HB3 0.13 -0.01 0.02 -0.04 1.64 1.74 1ztsA11 LEU 64 HG -0.00 -0.01 0.12 -0.04 1.64 1.71 1ztsA11 LEU 64 HD13 0.05 0.04 0.01 -0.04 0.93 0.98 1ztsA11 LEU 64 HD23 0.12 -0.01 0.08 -0.04 0.89 1.04 1ztsA11 SER 65 H 0.10 0.78 -0.08 -0.55 8.46 8.71 1ztsA11 SER 65 HA 0.12 0.00 0.29 -0.75 4.49 4.16 1ztsA11 SER 65 HB2 0.09 0.10 0.03 -0.04 3.95 4.13 1ztsA11 SER 65 HB3 0.07 -0.05 0.01 -0.04 3.93 3.92 1ztsA11 GLN 66 H 0.13 0.34 -0.49 -0.55 8.47 7.90 1ztsA11 GLN 66 HA 0.07 0.03 0.49 -0.75 4.36 4.19 1ztsA11 GLN 66 HB2 0.13 0.06 0.12 -0.04 2.15 2.42 1ztsA11 GLN 66 HB3 0.14 0.16 0.19 -0.04 2.02 2.46 1ztsA11 GLN 66 HG2 0.12 0.02 -0.19 -0.04 2.40 2.31 1ztsA11 GLN 66 HG3 0.12 -0.09 0.08 -0.04 2.39 2.46 1ztsA11 GLN 66 HE21 0.37 0.01 0.04 -0.04 6.97 7.34 1ztsA11 GLN 66 HE22 0.07 0.01 0.08 -0.04 7.69 7.81 1ztsA11 PHE 67 H 0.19 0.46 -0.16 -0.55 8.34 8.28 1ztsA11 PHE 67 HA -0.10 0.01 0.40 -0.75 4.62 4.18 1ztsA11 PHE 67 HB2 -0.08 -0.00 0.12 -0.04 3.15 3.15 1ztsA11 PHE 67 HB3 -0.11 0.12 0.28 -0.04 3.06 3.32 1ztsA11 PHE 67 HD2 -0.38 -0.03 -0.06 -0.04 7.28 6.77 1ztsA11 PHE 67 HE2 -0.49 -0.03 -0.35 -0.04 7.38 6.47 1ztsA11 PHE 67 HZ -0.33 0.21 -0.18 -0.04 7.32 6.98 1ztsA11 TYR 68 H 0.14 0.50 -0.03 -0.55 8.29 8.35 1ztsA11 TYR 68 HA -0.50 0.11 0.37 -0.75 4.56 3.79 1ztsA11 TYR 68 HB2 -0.01 0.08 0.08 -0.04 3.06 3.17 1ztsA11 TYR 68 HB3 -0.08 -0.01 -0.12 -0.04 2.98 2.72 1ztsA11 TYR 68 HD2 -0.08 0.05 -0.03 -0.04 7.15 7.04 1ztsA11 TYR 68 HE2 -0.06 0.05 -0.02 -0.04 6.85 6.78 1ztsA11 ALA 69 H 0.05 0.40 -0.23 -0.55 8.40 8.07 1ztsA11 ALA 69 HA -0.01 0.01 0.25 -0.75 4.34 3.84 1ztsA11 ALA 69 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1ztsA11 LEU 70 H -0.18 0.33 -0.82 -0.55 8.37 7.16 1ztsA11 LEU 70 HA -0.27 -0.08 0.53 -0.75 4.35 3.77 1ztsA11 LEU 70 HB2 -0.50 -0.07 0.14 -0.04 1.64 1.17 1ztsA11 LEU 70 HB3 -0.39 0.33 0.22 -0.04 1.64 1.76 1ztsA11 LEU 70 HG -0.49 0.05 -0.27 -0.04 1.64 0.89 1ztsA11 LEU 70 HD13 -1.26 -0.05 0.07 -0.04 0.93 -0.36 1ztsA11 LEU 70 HD23 -0.60 -0.01 0.02 -0.04 0.89 0.25 1ztsA11 ILE 71 H -0.36 0.41 -0.02 -0.55 8.25 7.73 1ztsA11 ILE 71 HA -0.15 0.05 0.73 -0.75 4.18 4.06 1ztsA11 ILE 71 HB -0.09 0.05 0.22 -0.04 1.89 2.04 1ztsA11 ILE 71 HG12 -0.72 0.14 0.14 -0.04 1.49 1.02 1ztsA11 ILE 71 HG13 -0.41 0.04 -0.05 -0.04 1.21 0.75 1ztsA11 ILE 71 HG23 -0.33 -0.00 0.02 -0.04 0.93 0.58 1ztsA11 ILE 71 HD13 -1.11 -0.02 -0.02 -0.04 0.88 -0.30 1ztsA11 ASN 72 H -0.09 0.02 -0.84 -0.55 8.53 7.07 1ztsA11 ASN 72 HA 0.04 0.30 0.79 -0.75 4.76 5.14 1ztsA11 ASN 72 HB2 -0.02 -0.03 -0.08 -0.04 2.88 2.71 1ztsA11 ASN 72 HB3 0.00 -0.06 -0.19 -0.04 2.79 2.50 1ztsA11 ASN 72 HD21 -0.01 -0.04 -0.20 -0.04 7.03 6.74 1ztsA11 ASN 72 HD22 -0.08 -0.17 -0.20 -0.04 7.74 7.25 1ztsA11 GLY 73 H -0.05 0.03 -0.05 -0.55 8.43 7.82 1ztsA11 GLY 73 HA2 0.00 0.27 0.83 -0.51 4.01 4.60 1ztsA11 GLY 73 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.72 1ztsA11 ASP 74 H -0.05 0.11 0.03 -0.55 8.40 7.94 1ztsA11 ASP 74 HA -0.03 -0.03 0.40 -0.75 4.63 4.23 1ztsA11 ASP 74 HB2 -0.09 0.22 0.24 -0.04 2.71 3.04 1ztsA11 ASP 74 HB3 -0.05 -0.01 0.11 -0.04 2.70 2.71 1ztsA11 GLU 75 H -0.01 0.14 0.19 -0.55 8.60 8.36 1ztsA11 GLU 75 HA -0.03 0.38 0.55 -0.75 4.29 4.43 1ztsA11 GLU 75 HB2 -0.00 0.09 0.13 -0.04 2.09 2.26 1ztsA11 GLU 75 HB3 -0.01 -0.08 0.20 -0.04 1.99 2.05 1ztsA11 GLU 75 HG2 -0.02 0.12 -0.03 -0.04 2.34 2.37 1ztsA11 GLU 75 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 1ztsA11 SER 76 H -0.04 0.25 -0.70 -0.55 8.46 7.43 1ztsA11 SER 76 HA -0.04 0.11 0.51 -0.75 4.49 4.32 1ztsA11 SER 76 HB2 -0.02 -0.03 0.16 -0.04 3.95 4.02 1ztsA11 SER 76 HB3 -0.02 0.10 0.02 -0.04 3.93 3.99 1ztsA11 ILE 77 H -0.06 0.32 -0.07 -0.55 8.25 7.90 1ztsA11 ILE 77 HA -0.04 0.24 0.83 -0.75 4.18 4.46 1ztsA11 ILE 77 HB -0.02 0.20 0.14 -0.04 1.89 2.17 1ztsA11 ILE 77 HG12 -0.03 -0.01 -0.24 -0.04 1.49 1.17 1ztsA11 ILE 77 HG13 -0.04 -0.15 -0.25 -0.04 1.21 0.73 1ztsA11 ILE 77 HG23 -0.01 -0.00 -0.41 -0.04 0.93 0.46 1ztsA11 ILE 77 HD13 -0.07 -0.00 -0.02 -0.04 0.88 0.75 1ztsA11 ILE 78 H -0.08 0.07 -0.26 -0.55 8.25 7.43 1ztsA11 ILE 78 HA -0.11 -0.06 0.32 -0.75 4.18 3.58 1ztsA11 ILE 78 HB -0.17 0.27 -0.29 -0.04 1.89 1.65 1ztsA11 ILE 78 HG12 -0.06 0.14 -0.51 -0.04 1.49 1.02 1ztsA11 ILE 78 HG13 -0.06 -0.06 -0.07 -0.04 1.21 0.98 1ztsA11 ILE 78 HG23 -0.12 0.00 0.06 -0.04 0.93 0.83 1ztsA11 ILE 78 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.79 1ztsA11 LYS 79 H -0.20 0.06 0.12 -0.55 8.42 7.85 1ztsA11 LYS 79 HA -0.38 -0.08 0.35 -0.75 4.32 3.46 1ztsA11 LYS 79 HB2 -0.44 0.37 -0.37 -0.04 1.87 1.39 1ztsA11 LYS 79 HB3 -0.52 0.23 0.14 -0.04 1.79 1.60 1ztsA11 LYS 79 HG2 -0.52 -0.06 0.10 -0.04 1.46 0.95 1ztsA11 LYS 79 HG3 -0.28 -0.16 0.10 -0.04 1.46 1.08 1ztsA11 LYS 79 HD2 -0.15 -0.18 0.00 -0.04 1.69 1.32 1ztsA11 LYS 79 HD3 -0.81 0.15 0.01 -0.04 1.68 0.99 1ztsA11 LYS 79 HE2 -0.03 0.20 0.00 -0.04 2.99 3.11 1ztsA11 LYS 79 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.90 1ztsA11 GLY 80 H -0.22 -0.12 -0.71 -0.55 8.43 6.83 1ztsA11 GLY 80 HA2 -0.12 -0.02 0.18 -0.51 4.01 3.55 1ztsA11 GLY 80 HA3 -0.16 -0.07 0.29 -0.51 4.01 3.56 1ztsA11 TYR 81 H -0.19 0.05 0.33 -0.55 8.29 7.93 1ztsA11 TYR 81 HA -0.01 -0.04 0.32 -0.75 4.56 4.07 1ztsA11 TYR 81 HB2 -0.01 -0.06 0.04 -0.04 3.06 2.99 1ztsA11 TYR 81 HB3 -0.01 -0.05 0.14 -0.04 2.98 3.02 1ztsA11 TYR 81 HD2 -0.01 -0.12 -0.06 -0.04 7.15 6.92 1ztsA11 TYR 81 HE2 -0.02 -0.06 0.00 -0.04 6.85 6.73 1ztsA11 THR 82 H 0.13 0.02 0.03 -0.55 8.28 7.91 1ztsA11 THR 82 HA 0.07 0.30 0.78 -0.75 4.39 4.79 1ztsA11 THR 82 HB 0.03 0.21 0.16 -0.04 4.32 4.68 1ztsA11 THR 82 HG23 -0.00 0.03 -0.75 -0.04 1.22 0.45 1ztsA11 THR 83 H 0.25 0.11 -0.18 -0.55 8.28 7.92 1ztsA11 THR 83 HA 0.05 0.04 0.55 -0.75 4.39 4.29 1ztsA11 THR 83 HB 0.05 0.06 0.01 -0.04 4.32 4.40 1ztsA11 THR 83 HG23 -0.02 -0.03 0.03 -0.04 1.22 1.16 1ztsA11 GLU 84 H 0.01 -0.02 0.07 -0.55 8.60 8.12 1ztsA11 GLU 84 HA -0.01 0.09 0.28 -0.75 4.29 3.90 1ztsA11 GLU 84 HB2 -0.05 -0.08 0.12 -0.04 2.09 2.04 1ztsA11 GLU 84 HB3 -0.02 -0.03 0.10 -0.04 1.99 2.00 1ztsA11 GLU 84 HG2 -0.02 -0.04 -0.28 -0.04 2.34 1.96 1ztsA11 GLU 84 HG3 -0.07 0.13 -0.08 -0.04 2.34 2.29 1ztsA11 LYS 85 H -0.14 0.03 0.06 -0.55 8.42 7.82 1ztsA11 LYS 85 HA -0.19 0.15 0.45 -0.75 4.32 3.97 1ztsA11 LYS 85 HB2 -2.00 0.04 -0.05 -0.04 1.87 -0.18 1ztsA11 LYS 85 HB3 -0.70 -0.04 0.03 -0.04 1.79 1.05 1ztsA11 LYS 85 HG2 -0.34 -0.00 0.01 -0.04 1.46 1.09 1ztsA11 LYS 85 HG3 -0.25 -0.07 0.13 -0.04 1.46 1.23 1ztsA11 LYS 85 HD2 -0.19 -0.01 -0.02 -0.04 1.69 1.43 1ztsA11 LYS 85 HD3 -0.35 -0.00 -0.32 -0.04 1.68 0.97 1ztsA11 LYS 85 HE2 -0.92 -0.04 -0.14 -0.04 2.99 1.85 1ztsA11 LYS 85 HE3 -0.17 0.21 -0.14 -0.04 2.99 2.86 1ztsA11 ILE 86 H 0.10 0.27 0.19 -0.55 8.25 8.26 1ztsA11 ILE 86 HA 0.02 0.16 0.86 -0.75 4.18 4.47 1ztsA11 ILE 86 HB 0.24 -0.01 -0.02 -0.04 1.89 2.05 1ztsA11 ILE 86 HG12 0.04 0.01 -0.36 -0.04 1.49 1.14 1ztsA11 ILE 86 HG13 0.10 0.33 -0.44 -0.04 1.21 1.16 1ztsA11 ILE 86 HG23 0.09 -0.06 -0.07 -0.04 0.93 0.85 1ztsA11 ILE 86 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.84 1ztsA11 GLY 87 H 0.09 0.16 0.05 -0.55 8.43 8.18 1ztsA11 GLY 87 HA2 0.20 0.15 0.50 -0.51 4.01 4.35 1ztsA11 GLY 87 HA3 0.12 0.01 0.40 -0.51 4.01 4.03 1ztsA11 ASP 88 H 0.36 0.63 -0.18 -0.55 8.40 8.66 1ztsA11 ASP 88 HA 0.18 0.21 0.84 -0.75 4.63 5.12 1ztsA11 ASP 88 HB2 0.17 0.02 -0.13 -0.04 2.71 2.73 1ztsA11 ASP 88 HB3 0.03 -0.06 0.02 -0.04 2.70 2.64 1ztsA11 TYR 89 H 0.14 0.11 0.10 -0.55 8.29 8.09 1ztsA11 TYR 89 HA 0.23 0.27 0.78 -0.75 4.56 5.09 1ztsA11 TYR 89 HB2 0.06 -0.00 -0.11 -0.04 3.06 2.97 1ztsA11 TYR 89 HB3 0.03 -0.02 0.06 -0.04 2.98 3.01 1ztsA11 TYR 89 HD2 0.07 0.03 -0.01 -0.04 7.15 7.19 1ztsA11 TYR 89 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.83 1ztsA11 SER 90 H -0.34 0.09 -0.06 -0.55 8.46 7.60 1ztsA11 SER 90 HA -0.16 0.13 0.74 -0.75 4.49 4.44 1ztsA11 SER 90 HB2 -0.35 -0.00 0.14 -0.04 3.95 3.70 1ztsA11 SER 90 HB3 -0.35 0.03 0.05 -0.04 3.93 3.62 1ztsA11 TYR 91 H -0.11 0.29 -0.35 -0.55 8.29 7.57 1ztsA11 TYR 91 HA -0.10 0.58 0.77 -0.75 4.56 5.06 1ztsA11 TYR 91 HB2 -0.16 -0.02 0.06 -0.04 3.06 2.89 1ztsA11 TYR 91 HB3 -0.16 -0.00 0.16 -0.04 2.98 2.93 1ztsA11 TYR 91 HD2 -0.12 0.06 -0.13 -0.04 7.15 6.92 1ztsA11 TYR 91 HE2 0.04 0.10 -0.20 -0.04 6.85 6.75 1ztsA11 THR 92 H -0.06 0.12 -0.19 -0.55 8.28 7.61 1ztsA11 THR 92 HA -0.01 0.11 0.56 -0.75 4.39 4.29 1ztsA11 THR 92 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 1ztsA11 THR 92 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.08 1ztsA11 LEU 93 H -0.01 0.37 0.26 -0.55 8.37 8.45 1ztsA11 LEU 93 HA -0.02 0.13 0.39 -0.75 4.35 4.10 1ztsA11 LEU 93 HB2 0.00 -0.21 0.08 -0.04 1.64 1.47 1ztsA11 LEU 93 HB3 0.00 -0.04 0.17 -0.04 1.64 1.73 1ztsA11 LEU 93 HG -0.01 0.30 0.28 -0.04 1.64 2.17 1ztsA11 LEU 93 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1ztsA11 LEU 93 HD23 -0.05 0.06 0.03 -0.04 0.89 0.89 1ztsA11 GLY 94 H -0.00 0.17 0.19 -0.55 8.43 8.24 1ztsA11 GLY 94 HA2 -0.01 0.15 0.43 -0.51 4.01 4.08 1ztsA11 GLY 94 HA3 0.00 0.05 0.37 -0.51 4.01 3.92 1ztsA11 ASP 95 H 0.01 -0.01 -0.50 -0.55 8.40 7.34 1ztsA11 ASP 95 HA 0.00 0.22 0.67 -0.75 4.63 4.77 1ztsA11 ASP 95 HB2 0.01 -0.06 0.04 -0.04 2.71 2.66 1ztsA11 ASP 95 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 1ztsA11 GLY 96 H -0.00 0.49 -0.60 -0.55 8.43 7.77 1ztsA11 GLY 96 HA2 0.00 0.06 0.20 -0.51 4.01 3.76 1ztsA11 GLY 96 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1ztsA11 SER 97 H 0.00 -0.07 -0.54 -0.55 8.46 7.31 1ztsA11 SER 97 HA 0.00 0.18 0.73 -0.75 4.49 4.64 1ztsA11 SER 97 HB2 0.01 -0.07 -0.02 -0.04 3.95 3.84 1ztsA11 SER 97 HB3 0.01 0.05 -0.02 -0.04 3.93 3.93 1ztsA11 SER 98 H 0.01 0.20 0.09 -0.55 8.46 8.21 1ztsA11 SER 98 HA -0.03 0.14 0.49 -0.75 4.49 4.33 1ztsA11 SER 98 HB2 0.02 -0.03 0.19 -0.04 3.95 4.09 1ztsA11 SER 98 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 1ztsA11 LEU 99 H -0.01 0.44 0.16 -0.55 8.37 8.42 1ztsA11 LEU 99 HA 0.06 -0.05 0.33 -0.75 4.35 3.93 1ztsA11 LEU 99 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.75 1ztsA11 LEU 99 HB3 -0.04 0.05 0.20 -0.04 1.64 1.81 1ztsA11 LEU 99 HG 0.27 0.09 -0.07 -0.04 1.64 1.89 1ztsA11 LEU 99 HD13 0.03 -0.03 0.01 -0.04 0.93 0.90 1ztsA11 LEU 99 HD23 -0.33 -0.01 -0.02 -0.04 0.89 0.50 1ztsA11 GLN 100 H 0.02 0.07 0.30 -0.55 8.47 8.31 1ztsA11 GLN 100 HA -0.02 0.14 0.80 -0.75 4.36 4.53 1ztsA11 GLN 100 HB2 -0.11 -0.05 0.10 -0.04 2.15 2.04 1ztsA11 GLN 100 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 1ztsA11 GLN 100 HG2 -0.03 0.03 0.12 -0.04 2.40 2.48 1ztsA11 GLN 100 HG3 -0.10 0.01 0.02 -0.04 2.39 2.27 1ztsA11 GLN 100 HE21 -0.13 0.37 -0.10 -0.04 6.97 7.07 1ztsA11 GLN 100 HE22 -0.06 -0.10 -0.04 -0.04 7.69 7.45 1ztsA11 LYS 101 H -0.42 0.09 0.12 -0.55 8.42 7.65 1ztsA11 LYS 101 HA -2.46 0.06 0.33 -0.75 4.32 1.49 1ztsA11 LYS 101 HB2 -0.31 -0.04 0.09 -0.04 1.87 1.57 1ztsA11 LYS 101 HB3 -0.36 0.05 0.05 -0.04 1.79 1.49 1ztsA11 LYS 101 HG2 -0.55 0.00 0.07 -0.04 1.46 0.94 1ztsA11 LYS 101 HG3 -0.25 0.02 0.06 -0.04 1.46 1.26 1ztsA11 LYS 101 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.58 1ztsA11 LYS 101 HD3 0.05 -0.02 0.04 -0.04 1.68 1.71 1ztsA11 LYS 101 HE2 0.13 -0.00 -0.00 -0.04 2.99 3.08 1ztsA11 LYS 101 HE3 0.10 0.03 0.00 -0.04 2.99 3.08 1ztsA11 PRO 102 HA -0.14 0.11 0.45 -0.51 4.44 4.34 1ztsA11 PRO 102 HB2 -0.03 -0.03 -0.08 -0.04 2.28 2.10 1ztsA11 PRO 102 HB3 -0.05 0.09 0.02 -0.04 2.02 2.04 1ztsA11 PRO 102 HG2 -0.07 -0.02 0.10 -0.04 2.03 1.99 1ztsA11 PRO 102 HG3 -0.02 0.02 -0.32 -0.04 2.03 1.67 1ztsA11 PRO 102 HD2 -0.41 0.07 0.23 -0.04 3.68 3.53 1ztsA11 PRO 102 HD3 -0.59 0.18 0.16 -0.04 3.65 3.36 1ztsA11 ASP 103 H -0.05 0.21 0.11 -0.55 8.40 8.12 1ztsA11 ASP 103 HA -0.01 0.14 0.52 -0.75 4.63 4.52 1ztsA11 ASP 103 HB2 -0.00 0.04 0.20 -0.04 2.71 2.90 1ztsA11 ASP 103 HB3 0.03 -0.06 0.22 -0.04 2.70 2.85 1ztsA11 VAL 104 H 0.01 0.77 -0.11 -0.55 8.24 8.37 1ztsA11 VAL 104 HA 0.03 0.12 0.50 -0.75 4.13 4.02 1ztsA11 VAL 104 HB 0.02 -0.09 0.16 -0.04 2.12 2.17 1ztsA11 VAL 104 HG13 0.01 0.07 -0.01 -0.04 0.97 1.01 1ztsA11 VAL 104 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 1ztsA11 TYR 105 H 0.15 0.12 -0.44 -0.55 8.29 7.57 1ztsA11 TYR 105 HA 0.02 0.11 0.28 -0.75 4.56 4.21 1ztsA11 TYR 105 HB2 -0.00 0.03 0.04 -0.04 3.06 3.08 1ztsA11 TYR 105 HB3 0.00 0.01 -0.04 -0.04 2.98 2.91 1ztsA11 TYR 105 HD2 0.01 -0.02 -0.11 -0.04 7.15 6.99 1ztsA11 TYR 105 HE2 0.02 0.05 -0.06 -0.04 6.85 6.81 1ztsA11 ALA 106 H 0.12 0.21 -0.32 -0.55 8.40 7.87 1ztsA11 ALA 106 HA 0.02 0.13 0.42 -0.75 4.34 4.16 1ztsA11 ALA 106 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 1ztsA11 LEU 107 H 0.02 0.15 -0.49 -0.55 8.37 7.51 1ztsA11 LEU 107 HA 0.01 0.11 0.54 -0.75 4.35 4.25 1ztsA11 LEU 107 HB2 0.01 0.12 0.21 -0.04 1.64 1.94 1ztsA11 LEU 107 HB3 0.01 0.01 0.00 -0.04 1.64 1.62 1ztsA11 LEU 107 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 1ztsA11 LEU 107 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1ztsA11 LEU 107 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1ztsA11 ILE 108 H -0.01 0.66 0.03 -0.55 8.25 8.38 1ztsA11 ILE 108 HA 0.04 0.01 0.42 -0.75 4.18 3.90 1ztsA11 ILE 108 HB 0.03 0.06 0.01 -0.04 1.89 1.95 1ztsA11 ILE 108 HG12 -0.00 0.03 -0.14 -0.04 1.49 1.34 1ztsA11 ILE 108 HG13 -0.14 0.19 -0.18 -0.04 1.21 1.04 1ztsA11 ILE 108 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.81 1ztsA11 ILE 108 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 1ztsA11 LYS 109 H -0.07 0.10 -0.91 -0.55 8.42 6.98 1ztsA11 LYS 109 HA -0.22 0.06 0.30 -0.75 4.32 3.70 1ztsA11 LYS 109 HB2 -0.10 -0.04 0.06 -0.04 1.87 1.75 1ztsA11 LYS 109 HB3 -0.12 0.07 0.17 -0.04 1.79 1.88 1ztsA11 LYS 109 HG2 -0.01 0.07 -0.06 -0.04 1.46 1.42 1ztsA11 LYS 109 HG3 -0.02 -0.03 -0.35 -0.04 1.46 1.02 1ztsA11 LYS 109 HD2 0.00 -0.11 0.07 -0.04 1.69 1.60 1ztsA11 LYS 109 HD3 0.01 0.07 0.09 -0.04 1.68 1.81 1ztsA11 LYS 109 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.91 1ztsA11 LYS 109 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1ztsA11 ASP 110 H 0.04 0.17 -0.59 -0.55 8.40 7.47 1ztsA11 ASP 110 HA -0.04 0.06 0.36 -0.75 4.63 4.26 1ztsA11 ASP 110 HB2 0.24 -0.03 0.04 -0.04 2.71 2.91 1ztsA11 ASP 110 HB3 0.04 -0.01 0.00 -0.04 2.70 2.69 1ztsA11 TYR 111 H 0.22 0.44 -0.38 -0.55 8.29 8.02 1ztsA11 TYR 111 HA 0.03 0.19 0.84 -0.75 4.56 4.87 1ztsA11 TYR 111 HB2 0.07 -0.04 0.10 -0.04 3.06 3.15 1ztsA11 TYR 111 HB3 0.10 0.01 0.17 -0.04 2.98 3.22 1ztsA11 TYR 111 HD2 0.00 -0.04 -0.11 -0.04 7.15 6.95 1ztsA11 TYR 111 HE2 -0.05 -0.05 -0.05 -0.04 6.85 6.66 1ztsA11 VAL 112 H 0.01 0.42 -0.33 -0.55 8.24 7.78 1ztsA11 VAL 112 HA 0.06 0.14 0.98 -0.75 4.13 4.55 1ztsA11 VAL 112 HB -0.14 0.04 0.15 -0.04 2.12 2.13 1ztsA11 VAL 112 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.66 1ztsA11 VAL 112 HG23 -0.15 -0.02 -0.46 -0.04 0.95 0.29 1ztsA11 LYS 113 H 0.10 0.34 0.09 -0.55 8.42 8.40 1ztsA11 LYS 113 HA 0.04 0.17 0.95 -0.75 4.32 4.73 1ztsA11 LYS 113 HB2 0.08 -0.06 -0.01 -0.04 1.87 1.85 1ztsA11 LYS 113 HB3 0.16 0.05 0.20 -0.04 1.79 2.17 1ztsA11 LYS 113 HG2 0.05 0.17 -0.05 -0.04 1.46 1.59 1ztsA11 LYS 113 HG3 0.06 -0.09 0.03 -0.04 1.46 1.43 1ztsA11 LYS 113 HD2 0.17 -0.00 0.09 -0.04 1.69 1.91 1ztsA11 LYS 113 HD3 0.07 0.03 0.05 -0.04 1.68 1.79 1ztsA11 LYS 113 HE2 0.08 -0.05 0.02 -0.04 2.99 3.00 1ztsA11 LYS 113 HE3 0.07 -0.04 0.02 -0.04 2.99 3.00 1ztsA11 PRO 114 HA 0.05 0.14 0.40 -0.51 4.44 4.52 1ztsA11 PRO 114 HB2 0.06 -0.11 0.06 -0.04 2.28 2.25 1ztsA11 PRO 114 HB3 0.11 0.05 0.07 -0.04 2.02 2.21 1ztsA11 PRO 114 HG2 0.05 -0.00 0.01 -0.04 2.03 2.05 1ztsA11 PRO 114 HG3 0.08 0.01 0.02 -0.04 2.03 2.10 1ztsA11 PRO 114 HD2 0.03 0.13 0.25 -0.04 3.68 4.05 1ztsA11 PRO 114 HD3 0.03 0.15 -0.33 -0.04 3.65 3.47 1ztsA11 ALA 115 H 0.04 0.12 0.06 -0.55 8.40 8.07 1ztsA11 ALA 115 HA 0.02 0.24 0.85 -0.75 4.34 4.70 1ztsA11 ALA 115 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1ztsA11 ASP 116 H 0.03 0.22 -0.09 -0.55 8.40 8.01 1ztsA11 ASP 116 HA 0.02 0.21 0.97 -0.75 4.63 5.07 1ztsA11 ASP 116 HB2 0.03 -0.08 0.02 -0.04 2.71 2.65 1ztsA11 ASP 116 HB3 0.02 0.07 -0.02 -0.04 2.70 2.73 1ztsA11 PRO 117 HA 0.01 0.16 0.39 -0.51 4.44 4.50 1ztsA11 PRO 117 HB2 0.01 -0.11 0.19 -0.04 2.28 2.32 1ztsA11 PRO 117 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 1ztsA11 PRO 117 HG2 0.01 -0.08 0.04 -0.04 2.03 1.95 1ztsA11 PRO 117 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 1ztsA11 PRO 117 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1ztsA11 PRO 117 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 1ztsA11 ASP 118 H 0.01 0.16 0.12 -0.55 8.40 8.15 1ztsA11 ASP 118 HA 0.01 0.19 0.59 -0.75 4.63 4.68 1ztsA11 ASP 118 HB2 0.01 -0.04 0.13 -0.04 2.71 2.76 1ztsA11 ASP 118 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 1ztsA11 LEU 119 H 0.01 0.01 -0.70 -0.55 8.37 7.15 1ztsA11 LEU 119 HA 0.01 0.04 0.30 -0.75 4.35 3.94 1ztsA11 LEU 119 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 1ztsA11 LEU 119 HB3 0.01 -0.03 0.05 -0.04 1.64 1.62 1ztsA11 LEU 119 HG 0.01 0.02 -0.12 -0.04 1.64 1.51 1ztsA11 LEU 119 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.63 1ztsA11 LEU 119 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1ztsA11 GLU 120 H 0.02 0.07 -0.55 -0.55 8.60 7.59 1ztsA11 GLU 120 HA 0.01 0.08 0.54 -0.75 4.29 4.18 1ztsA11 GLU 120 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1ztsA11 GLU 120 HB3 0.03 0.03 -0.02 -0.04 1.99 1.99 1ztsA11 GLU 120 HG2 0.02 -0.05 0.09 -0.04 2.34 2.36 1ztsA11 GLU 120 HG3 0.02 0.02 -0.02 -0.04 2.34 2.31 1ztsA11 GLY 121 H 0.02 0.12 0.13 -0.55 8.43 8.15 1ztsA11 GLY 121 HA2 0.02 -0.03 0.32 -0.51 4.01 3.81 1ztsA11 GLY 121 HA3 0.02 0.15 0.47 -0.51 4.01 4.14 1ztsA11 ILE 122 H 0.01 0.13 -0.12 -0.55 8.25 7.72 1ztsA11 ILE 122 HA 0.01 0.13 0.96 -0.75 4.18 4.52 1ztsA11 ILE 122 HB 0.01 0.07 0.01 -0.04 1.89 1.93 1ztsA11 ILE 122 HG12 0.01 -0.02 -0.15 -0.04 1.49 1.29 1ztsA11 ILE 122 HG13 0.01 0.23 -0.55 -0.04 1.21 0.86 1ztsA11 ILE 122 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.86 1ztsA11 ILE 122 HD13 0.01 0.01 -0.03 -0.04 0.88 0.82 1ztsA11 GLU 123 H 0.00 0.20 0.17 -0.55 8.60 8.42 1ztsA11 GLU 123 HA -0.00 -0.02 0.34 -0.75 4.29 3.86 1ztsA11 GLU 123 HB2 -0.00 0.09 -0.47 -0.04 2.09 1.67 1ztsA11 GLU 123 HB3 -0.01 0.05 0.22 -0.04 1.99 2.21 1ztsA11 GLU 123 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 1ztsA11 GLU 123 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.31 1ztsA11 ALA 124 H 0.01 0.00 -0.57 -0.55 8.40 7.30 1ztsA11 ALA 124 HA 0.01 0.26 0.72 -0.75 4.34 4.58 1ztsA11 ALA 124 HB3 0.02 0.03 -0.11 -0.04 1.41 1.31 1ztsA11 LYS 125 H 0.01 0.03 0.02 -0.55 8.42 7.93 1ztsA11 LYS 125 HA 0.01 0.21 0.60 -0.75 4.32 4.39 1ztsA11 LYS 125 HB2 0.01 0.05 0.08 -0.04 1.87 1.97 1ztsA11 LYS 125 HB3 0.01 -0.00 0.05 -0.04 1.79 1.80 1ztsA11 LYS 125 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1ztsA11 LYS 125 HG3 0.01 0.04 0.04 -0.04 1.46 1.52 1ztsA11 LYS 125 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1ztsA11 LYS 125 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1ztsA11 LYS 125 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1ztsA11 LYS 125 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1ztsA11 VAL 126 H 0.01 -0.03 -0.11 -0.55 8.24 7.56 1ztsA11 VAL 126 HA 0.00 0.13 0.36 -0.75 4.13 3.87 1ztsA11 VAL 126 HB 0.00 -0.04 0.01 -0.04 2.12 2.05 1ztsA11 VAL 126 HG13 0.00 0.04 -0.08 -0.04 0.97 0.89 1ztsA11 VAL 126 HG23 0.00 -0.01 0.04 -0.04 0.95 0.95 1ztsA11 ARG 127 H -0.00 0.05 -0.51 -0.55 8.46 7.44 1ztsA11 ARG 127 HA -0.01 0.14 0.25 -0.75 4.34 3.97 1ztsA11 ARG 127 HB2 -0.01 0.08 -0.02 -0.04 1.90 1.91 1ztsA11 ARG 127 HB3 -0.02 -0.01 -0.08 -0.04 1.80 1.64 1ztsA11 ARG 127 HG2 -0.02 -0.09 0.01 -0.04 1.67 1.53 1ztsA11 ARG 127 HG3 -0.02 0.26 0.12 -0.04 1.67 1.99 1ztsA11 ARG 127 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 1ztsA11 ARG 127 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.16 1ztsA11 MET 128 H 0.01 0.08 -0.69 -0.55 8.47 7.32 1ztsA11 MET 128 HA 0.02 0.05 0.38 -0.75 4.52 4.21 1ztsA11 MET 128 HB2 0.02 0.05 0.09 -0.04 2.15 2.27 1ztsA11 MET 128 HB3 0.02 0.06 0.19 -0.04 2.03 2.25 1ztsA11 MET 128 HG2 0.02 -0.02 -0.06 -0.04 2.63 2.53 1ztsA11 MET 128 HG3 0.03 0.01 -0.17 -0.04 2.56 2.39 1ztsA11 MET 128 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.08 1ztsA11 ARG 129 H 0.01 0.45 0.04 -0.55 8.46 8.41 1ztsA11 ARG 129 HA 0.01 0.03 0.38 -0.75 4.34 4.01 1ztsA11 ARG 129 HB2 0.01 0.02 0.06 -0.04 1.90 1.94 1ztsA11 ARG 129 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 1ztsA11 ARG 129 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 1ztsA11 ARG 129 HG3 0.01 0.13 0.12 -0.04 1.67 1.89 1ztsA11 ARG 129 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1ztsA11 ARG 129 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1ztsA11 SER 130 H 0.01 0.31 -0.76 -0.55 8.46 7.47 1ztsA11 SER 130 HA 0.01 0.15 0.82 -0.75 4.49 4.72 1ztsA11 SER 130 HB2 0.00 -0.05 0.02 -0.04 3.95 3.88 1ztsA11 SER 130 HB3 0.00 -0.06 0.13 -0.04 3.93 3.97 1ztsA11 ILE 131 H 0.02 0.31 -0.32 -0.55 8.25 7.70 1ztsA11 ILE 131 HA 0.02 0.08 0.96 -0.75 4.18 4.49 1ztsA11 ILE 131 HB 0.02 0.30 0.15 -0.04 1.89 2.31 1ztsA11 ILE 131 HG12 0.06 -0.10 -0.16 -0.04 1.49 1.25 1ztsA11 ILE 131 HG13 0.03 -0.20 0.18 -0.04 1.21 1.18 1ztsA11 ILE 131 HG23 0.04 0.00 -0.04 -0.04 0.93 0.89 1ztsA11 ILE 131 HD13 -0.01 0.01 0.01 -0.04 0.88 0.84 1ztsA11 LEU 132 H 0.05 0.01 0.15 -0.55 8.37 8.02 1ztsA11 LEU 132 HA 0.04 0.26 0.84 -0.75 4.35 4.73 1ztsA11 LEU 132 HB2 0.07 -0.14 0.20 -0.04 1.64 1.72 1ztsA11 LEU 132 HB3 0.06 0.06 0.02 -0.04 1.64 1.73 1ztsA11 LEU 132 HG 0.02 0.05 -0.18 -0.04 1.64 1.49 1ztsA11 LEU 132 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1ztsA11 LEU 132 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1ztsA11 GLU 133 H 0.10 0.04 0.08 -0.55 8.60 8.28 1ztsA11 GLU 133 HA 0.07 0.24 0.72 -0.75 4.29 4.58 1ztsA11 GLU 133 HB2 0.13 -0.03 -0.01 -0.04 2.09 2.13 1ztsA11 GLU 133 HB3 0.05 0.04 0.17 -0.04 1.99 2.22 1ztsA11 GLU 133 HG2 0.05 0.13 -0.01 -0.04 2.34 2.47 1ztsA11 GLU 133 HG3 0.06 -0.07 -0.34 -0.04 2.34 1.95 1ztsA11 HIS 134 H 0.11 0.01 -0.04 -0.55 8.41 7.95 1ztsA11 HIS 134 HA 0.08 -0.01 0.34 -0.75 4.63 4.29 1ztsA11 HIS 134 HB2 0.02 -0.00 -0.12 -0.04 3.26 3.12 1ztsA11 HIS 134 HB3 -0.02 0.22 0.13 -0.04 3.20 3.49 1ztsA11 HIS 134 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 1ztsA11 HIS 134 HE1 -0.20 -0.01 -0.03 -0.04 7.75 7.47 1ztsA11 HIS 135 H 0.13 0.08 0.01 -0.55 8.41 8.08 1ztsA11 HIS 135 HA 0.17 0.24 0.91 -0.75 4.63 5.20 1ztsA11 HIS 135 HB2 0.07 -0.17 -0.05 -0.04 3.26 3.07 1ztsA11 HIS 135 HB3 0.07 0.04 0.08 -0.04 3.20 3.35 1ztsA11 HIS 135 HD2 0.06 -0.07 -0.10 -0.04 6.97 6.81 1ztsA11 HIS 135 HE1 0.06 0.01 0.01 -0.04 7.75 7.79 1ztsA11 HIS 136 H 0.31 0.20 -0.00 -0.55 8.41 8.37 1ztsA11 HIS 136 HA 0.08 0.00 0.54 -0.75 4.63 4.50 1ztsA11 HIS 136 HB2 0.11 0.01 0.15 -0.04 3.26 3.49 1ztsA11 HIS 136 HB3 0.10 0.02 0.06 -0.04 3.20 3.34 1ztsA11 HIS 136 HD2 0.03 0.00 -0.02 -0.04 6.97 6.94 1ztsA11 HIS 136 HE1 -0.12 0.00 -0.04 -0.04 7.75 7.55 1ztsA11 HIS 137 H 0.11 0.14 0.26 -0.55 8.41 8.38 1ztsA11 HIS 137 HA 0.05 -0.00 0.34 -0.75 4.63 4.26 1ztsA11 HIS 137 HB2 0.08 -0.07 -0.36 -0.04 3.26 2.87 1ztsA11 HIS 137 HB3 0.13 0.13 0.02 -0.04 3.20 3.43 1ztsA11 HIS 137 HD2 0.10 0.13 0.06 -0.04 6.97 7.21 1ztsA11 HIS 137 HE1 0.01 -0.00 0.03 -0.04 7.75 7.74 1ztsA11 HIS 138 H -0.17 0.13 0.13 -0.55 8.41 7.95 1ztsA11 HIS 138 HA -0.01 0.21 0.90 -0.75 4.63 4.98 1ztsA11 HIS 138 HB2 -0.16 0.01 -0.05 -0.04 3.26 3.02 1ztsA11 HIS 138 HB3 -0.20 -0.03 0.12 -0.04 3.20 3.04 1ztsA11 HIS 138 HD2 -0.13 0.03 0.01 -0.04 6.97 6.84 1ztsA11 HIS 138 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.57 1ztsA11 HIS 139 H -0.22 0.32 0.02 -0.55 8.41 7.99 1ztsA11 HIS 139 HA -0.23 0.11 0.27 -0.75 4.63 4.02 1ztsA11 HIS 139 HB2 0.04 0.01 -0.47 -0.04 3.26 2.80 1ztsA11 HIS 139 HB3 -0.01 0.00 0.01 -0.04 3.20 3.16 1ztsA11 HIS 139 HD2 0.12 -0.03 -0.03 -0.04 6.97 6.99 1ztsA11 HIS 139 HE1 0.02 -0.02 0.03 -0.04 7.75 7.73