============================================================================= 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 19.490 -5.942 -6.953 -99.200 -91.000 PHE 15 1.000 16.774 -10.877 -18.042 -99.200 -91.000 HIS 43 0.900 1.944 -8.648 7.513 -99.200 -91.000 PHE 45 1.000 4.447 -4.370 4.803 -99.200 -91.000 TYR 50 0.840 2.479 -3.243 11.028 -99.200 -91.000 PHE 67 1.000 8.540 -13.937 -12.015 -99.200 -91.000 TYR 68 0.840 4.815 -10.045 -11.377 -99.200 -91.000 TYR 81 0.840 -2.398 -11.551 -29.210 -99.200 -91.000 TYR 89 0.840 2.973 -19.105 -12.561 -99.200 -91.000 TYR 91 0.840 3.352 -12.980 -17.773 -99.200 -91.000 TYR 105 0.840 7.826 -18.548 3.114 -99.200 -91.000 TYR 111 0.840 9.260 -7.211 9.308 -99.200 -91.000 HIS 134 0.900 4.753 23.663 21.186 -99.200 -91.000 HIS 135 0.900 2.588 21.238 29.297 -99.200 -91.000 HIS 136 0.900 8.527 27.165 28.691 -99.200 -91.000 HIS 137 0.900 7.018 31.692 23.006 -99.200 -91.000 HIS 138 0.900 -0.041 28.952 25.534 -99.200 -91.000 HIS 139 0.900 -1.600 31.729 16.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ztsA12 MET 1 HA 0.01 -0.14 0.16 -0.75 4.52 3.80 1ztsA12 MET 1 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 1ztsA12 MET 1 HB3 0.01 0.06 0.02 -0.04 2.03 2.08 1ztsA12 MET 1 HG2 0.01 -0.02 -0.05 -0.04 2.63 2.53 1ztsA12 MET 1 HG3 0.00 -0.03 0.00 -0.04 2.56 2.50 1ztsA12 MET 1 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99 1ztsA12 LEU 2 H 0.01 0.02 0.03 -0.55 8.37 7.89 1ztsA12 LEU 2 HA 0.04 0.16 0.48 -0.75 4.35 4.28 1ztsA12 LEU 2 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 1ztsA12 LEU 2 HB3 0.01 -0.27 0.16 -0.04 1.64 1.50 1ztsA12 LEU 2 HG 0.04 -0.06 -0.01 -0.04 1.64 1.57 1ztsA12 LEU 2 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.73 1ztsA12 LEU 2 HD23 0.12 0.03 0.01 -0.04 0.89 1.01 1ztsA12 LEU 3 H 0.00 -0.06 0.07 -0.55 8.37 7.84 1ztsA12 LEU 3 HA -0.01 0.12 0.31 -0.75 4.35 4.02 1ztsA12 LEU 3 HB2 -0.03 -0.04 -0.49 -0.04 1.64 1.03 1ztsA12 LEU 3 HB3 -0.03 -0.07 -0.11 -0.04 1.64 1.39 1ztsA12 LEU 3 HG -0.02 0.01 0.19 -0.04 1.64 1.78 1ztsA12 LEU 3 HD13 -0.05 0.02 0.03 -0.04 0.93 0.89 1ztsA12 LEU 3 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 1ztsA12 ILE 4 H -0.01 -0.05 0.12 -0.55 8.25 7.76 1ztsA12 ILE 4 HA -0.01 0.17 0.52 -0.75 4.18 4.10 1ztsA12 ILE 4 HB -0.00 -0.08 0.18 -0.04 1.89 1.94 1ztsA12 ILE 4 HG12 0.00 -0.11 0.04 -0.04 1.49 1.38 1ztsA12 ILE 4 HG13 0.01 0.02 -0.28 -0.04 1.21 0.92 1ztsA12 ILE 4 HG23 -0.03 0.03 0.01 -0.04 0.93 0.90 1ztsA12 ILE 4 HD13 0.01 0.02 -0.07 -0.04 0.88 0.79 1ztsA12 THR 5 H 0.00 0.13 0.20 -0.55 8.28 8.06 1ztsA12 THR 5 HA 0.01 0.32 0.92 -0.75 4.39 4.89 1ztsA12 THR 5 HB 0.01 -0.18 0.11 -0.04 4.32 4.21 1ztsA12 THR 5 HG23 0.00 0.07 -0.02 -0.04 1.22 1.24 1ztsA12 PRO 6 HA 0.02 0.14 0.35 -0.51 4.44 4.44 1ztsA12 PRO 6 HB2 0.02 0.06 0.13 -0.04 2.28 2.44 1ztsA12 PRO 6 HB3 0.01 -0.01 0.07 -0.04 2.02 2.06 1ztsA12 PRO 6 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1ztsA12 PRO 6 HG3 0.01 0.14 0.09 -0.04 2.03 2.23 1ztsA12 PRO 6 HD2 0.01 0.12 0.25 -0.04 3.68 4.02 1ztsA12 PRO 6 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 1ztsA12 ASP 7 H 0.02 0.09 -0.23 -0.55 8.40 7.73 1ztsA12 ASP 7 HA 0.02 0.23 0.54 -0.75 4.63 4.67 1ztsA12 ASP 7 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 1ztsA12 ASP 7 HB3 0.02 0.05 -0.07 -0.04 2.70 2.65 1ztsA12 GLU 8 H 0.02 0.06 -0.26 -0.55 8.60 7.88 1ztsA12 GLU 8 HA 0.04 0.15 0.48 -0.75 4.29 4.20 1ztsA12 GLU 8 HB2 0.01 -0.10 0.16 -0.04 2.09 2.12 1ztsA12 GLU 8 HB3 0.02 0.06 -0.03 -0.04 1.99 1.99 1ztsA12 GLU 8 HG2 0.01 0.01 0.01 -0.04 2.34 2.34 1ztsA12 GLU 8 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1ztsA12 LEU 9 H 0.04 0.22 -0.22 -0.55 8.37 7.87 1ztsA12 LEU 9 HA 0.10 0.04 0.37 -0.75 4.35 4.11 1ztsA12 LEU 9 HB2 0.06 -0.02 0.07 -0.04 1.64 1.70 1ztsA12 LEU 9 HB3 0.05 0.11 0.10 -0.04 1.64 1.86 1ztsA12 LEU 9 HG 0.07 0.06 -0.40 -0.04 1.64 1.33 1ztsA12 LEU 9 HD13 0.11 -0.04 -0.14 -0.04 0.93 0.82 1ztsA12 LEU 9 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.86 1ztsA12 LYS 10 H 0.05 0.26 -0.31 -0.55 8.42 7.87 1ztsA12 LYS 10 HA 0.06 -0.01 0.25 -0.75 4.32 3.86 1ztsA12 LYS 10 HB2 0.03 -0.03 -0.07 -0.04 1.87 1.76 1ztsA12 LYS 10 HB3 0.04 0.17 -0.04 -0.04 1.79 1.91 1ztsA12 LYS 10 HG2 0.03 0.01 0.13 -0.04 1.46 1.59 1ztsA12 LYS 10 HG3 0.04 0.09 0.00 -0.04 1.46 1.55 1ztsA12 LYS 10 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 1ztsA12 LYS 10 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1ztsA12 LYS 10 HE2 0.02 0.30 0.05 -0.04 2.99 3.32 1ztsA12 LYS 10 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1ztsA12 SER 11 H 0.06 0.16 -0.42 -0.55 8.46 7.71 1ztsA12 SER 11 HA 0.04 0.02 0.34 -0.75 4.49 4.14 1ztsA12 SER 11 HB2 0.05 0.06 0.22 -0.04 3.95 4.24 1ztsA12 SER 11 HB3 0.07 -0.01 -0.01 -0.04 3.93 3.94 1ztsA12 TYR 12 H 0.17 0.32 -0.32 -0.55 8.29 7.90 1ztsA12 TYR 12 HA 0.01 0.07 0.65 -0.75 4.56 4.54 1ztsA12 TYR 12 HB2 0.01 -0.07 0.04 -0.04 3.06 3.01 1ztsA12 TYR 12 HB3 0.02 0.04 0.15 -0.04 2.98 3.15 1ztsA12 TYR 12 HD2 0.02 0.04 -0.05 -0.04 7.15 7.12 1ztsA12 TYR 12 HE2 0.02 -0.03 -0.10 -0.04 6.85 6.70 1ztsA12 SER 13 H 0.13 0.60 0.11 -0.55 8.46 8.75 1ztsA12 SER 13 HA -0.11 -0.07 0.36 -0.75 4.49 3.92 1ztsA12 SER 13 HB2 0.09 -0.20 0.15 -0.04 3.95 3.94 1ztsA12 SER 13 HB3 0.10 0.20 0.12 -0.04 3.93 4.31 1ztsA12 VAL 14 H -0.02 -0.08 0.21 -0.55 8.24 7.81 1ztsA12 VAL 14 HA -0.07 0.34 0.88 -0.75 4.13 4.52 1ztsA12 VAL 14 HB -0.14 -0.01 0.09 -0.04 2.12 2.02 1ztsA12 VAL 14 HG13 -0.16 0.07 -0.11 -0.04 0.97 0.73 1ztsA12 VAL 14 HG23 -0.17 -0.06 -0.00 -0.04 0.95 0.68 1ztsA12 PHE 15 H 0.13 -0.07 0.15 -0.55 8.34 8.00 1ztsA12 PHE 15 HA -0.03 0.10 0.54 -0.75 4.62 4.48 1ztsA12 PHE 15 HB2 -0.02 0.04 0.18 -0.04 3.15 3.31 1ztsA12 PHE 15 HB3 -0.02 -0.19 0.03 -0.04 3.06 2.84 1ztsA12 PHE 15 HD2 -0.03 -0.08 0.07 -0.04 7.28 7.21 1ztsA12 PHE 15 HE2 -0.03 0.02 0.02 -0.04 7.38 7.35 1ztsA12 PHE 15 HZ -0.03 0.01 0.02 -0.04 7.32 7.28 1ztsA12 GLU 16 H 0.11 0.21 0.24 -0.55 8.60 8.61 1ztsA12 GLU 16 HA 0.05 0.18 0.43 -0.75 4.29 4.19 1ztsA12 GLU 16 HB2 0.02 0.10 0.14 -0.04 2.09 2.31 1ztsA12 GLU 16 HB3 0.06 -0.02 0.11 -0.04 1.99 2.10 1ztsA12 GLU 16 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 1ztsA12 GLU 16 HG3 0.03 -0.05 0.16 -0.04 2.34 2.44 1ztsA12 SER 17 H 0.21 0.02 -0.32 -0.55 8.46 7.82 1ztsA12 SER 17 HA 0.03 0.12 0.45 -0.75 4.49 4.34 1ztsA12 SER 17 HB2 -0.08 0.13 -0.09 -0.04 3.95 3.86 1ztsA12 SER 17 HB3 -0.03 0.01 0.06 -0.04 3.93 3.93 1ztsA12 VAL 18 H 0.09 0.10 -0.32 -0.55 8.24 7.56 1ztsA12 VAL 18 HA 0.02 0.12 0.43 -0.75 4.13 3.94 1ztsA12 VAL 18 HB 0.08 0.12 -0.01 -0.04 2.12 2.27 1ztsA12 VAL 18 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 1ztsA12 VAL 18 HG23 0.03 -0.03 -0.06 -0.04 0.95 0.86 1ztsA12 LYS 19 H 0.05 0.13 -0.31 -0.55 8.42 7.74 1ztsA12 LYS 19 HA 0.03 0.11 0.57 -0.75 4.32 4.27 1ztsA12 LYS 19 HB2 0.03 -0.05 0.06 -0.04 1.87 1.88 1ztsA12 LYS 19 HB3 0.02 -0.00 -0.05 -0.04 1.79 1.73 1ztsA12 LYS 19 HG2 0.03 0.10 -0.11 -0.04 1.46 1.43 1ztsA12 LYS 19 HG3 0.04 -0.14 -0.12 -0.04 1.46 1.21 1ztsA12 LYS 19 HD2 0.03 0.00 -0.47 -0.04 1.69 1.21 1ztsA12 LYS 19 HD3 0.03 -0.16 -0.17 -0.04 1.68 1.34 1ztsA12 LYS 19 HE2 -0.00 -0.09 -0.10 -0.04 2.99 2.75 1ztsA12 LYS 19 HE3 0.01 -0.06 -0.10 -0.04 2.99 2.80 1ztsA12 THR 20 H 0.03 0.49 -0.01 -0.55 8.28 8.24 1ztsA12 THR 20 HA 0.02 -0.03 0.33 -0.75 4.39 3.96 1ztsA12 THR 20 HB 0.02 0.05 0.17 -0.04 4.32 4.53 1ztsA12 THR 20 HG23 0.02 -0.05 -0.02 -0.04 1.22 1.13 1ztsA12 ARG 21 H 0.02 0.07 -0.82 -0.55 8.46 7.18 1ztsA12 ARG 21 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 1ztsA12 ARG 21 HB2 0.01 0.16 0.05 -0.04 1.90 2.07 1ztsA12 ARG 21 HB3 0.01 -0.04 -0.05 -0.04 1.80 1.68 1ztsA12 ARG 21 HG2 0.00 -0.11 0.01 -0.04 1.67 1.54 1ztsA12 ARG 21 HG3 0.00 -0.04 -0.00 -0.04 1.67 1.59 1ztsA12 ARG 21 HD2 -0.01 0.25 0.02 -0.04 3.22 3.44 1ztsA12 ARG 21 HD3 -0.00 -0.08 -0.05 -0.04 3.22 3.05 1ztsA12 PRO 22 HA 0.01 0.20 0.42 -0.51 4.44 4.56 1ztsA12 PRO 22 HB2 0.01 -0.29 0.21 -0.04 2.28 2.16 1ztsA12 PRO 22 HB3 0.01 0.14 0.17 -0.04 2.02 2.30 1ztsA12 PRO 22 HG2 0.01 -0.21 0.03 -0.04 2.03 1.81 1ztsA12 PRO 22 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 1ztsA12 PRO 22 HD2 0.01 0.09 0.18 -0.04 3.68 3.91 1ztsA12 PRO 22 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 1ztsA12 ASP 23 H 0.01 0.14 0.21 -0.55 8.40 8.22 1ztsA12 ASP 23 HA 0.01 0.25 0.75 -0.75 4.63 4.89 1ztsA12 ASP 23 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 1ztsA12 ASP 23 HB3 0.01 0.10 0.04 -0.04 2.70 2.81 1ztsA12 GLU 24 H 0.01 0.09 0.13 -0.55 8.60 8.27 1ztsA12 GLU 24 HA 0.00 0.13 0.44 -0.75 4.29 4.11 1ztsA12 GLU 24 HB2 0.00 0.09 0.06 -0.04 2.09 2.20 1ztsA12 GLU 24 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 1ztsA12 GLU 24 HG2 0.01 -0.24 0.10 -0.04 2.34 2.16 1ztsA12 GLU 24 HG3 0.00 0.09 -0.08 -0.04 2.34 2.31 1ztsA12 LEU 25 H 0.01 0.02 -0.43 -0.55 8.37 7.41 1ztsA12 LEU 25 HA 0.00 0.19 0.67 -0.75 4.35 4.45 1ztsA12 LEU 25 HB2 0.01 0.03 -0.01 -0.04 1.64 1.62 1ztsA12 LEU 25 HB3 0.00 0.08 -0.04 -0.04 1.64 1.64 1ztsA12 LEU 25 HG 0.00 -0.10 -0.08 -0.04 1.64 1.42 1ztsA12 LEU 25 HD13 0.01 0.03 0.00 -0.04 0.93 0.92 1ztsA12 LEU 25 HD23 0.00 0.02 -0.01 -0.04 0.89 0.87 1ztsA12 LEU 26 H 0.01 0.13 -0.32 -0.55 8.37 7.64 1ztsA12 LEU 26 HA 0.02 0.09 0.40 -0.75 4.35 4.11 1ztsA12 LEU 26 HB2 0.02 -0.04 0.32 -0.04 1.64 1.89 1ztsA12 LEU 26 HB3 0.02 -0.11 0.11 -0.04 1.64 1.62 1ztsA12 LEU 26 HG 0.02 0.11 0.04 -0.04 1.64 1.77 1ztsA12 LEU 26 HD13 0.03 -0.04 0.07 -0.04 0.93 0.94 1ztsA12 LEU 26 HD23 0.03 -0.07 0.10 -0.04 0.89 0.91 1ztsA12 LYS 27 H 0.01 0.44 -0.30 -0.55 8.42 8.02 1ztsA12 LYS 27 HA 0.01 0.00 0.44 -0.75 4.32 4.02 1ztsA12 LYS 27 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1ztsA12 LYS 27 HB3 0.01 0.05 0.14 -0.04 1.79 1.94 1ztsA12 LYS 27 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 1ztsA12 LYS 27 HG3 0.00 -0.01 -0.15 -0.04 1.46 1.26 1ztsA12 LYS 27 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1ztsA12 LYS 27 HD3 0.00 0.01 0.07 -0.04 1.68 1.73 1ztsA12 LYS 27 HE2 0.00 -0.15 0.12 -0.04 2.99 2.92 1ztsA12 LYS 27 HE3 0.00 0.21 0.14 -0.04 2.99 3.30 1ztsA12 GLN 28 H -0.00 0.22 -0.42 -0.55 8.47 7.73 1ztsA12 GLN 28 HA -0.02 0.04 0.39 -0.75 4.36 4.01 1ztsA12 GLN 28 HB2 -0.01 0.18 0.22 -0.04 2.15 2.49 1ztsA12 GLN 28 HB3 -0.02 0.00 -0.02 -0.04 2.02 1.94 1ztsA12 GLN 28 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.38 1ztsA12 GLN 28 HG3 -0.01 0.13 0.13 -0.04 2.39 2.61 1ztsA12 GLN 28 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 1ztsA12 GLN 28 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 1ztsA12 ASP 29 H -0.00 0.36 -0.37 -0.55 8.40 7.84 1ztsA12 ASP 29 HA -0.08 0.09 0.48 -0.75 4.63 4.37 1ztsA12 ASP 29 HB2 0.04 0.16 0.13 -0.04 2.71 3.00 1ztsA12 ASP 29 HB3 0.09 -0.05 0.09 -0.04 2.70 2.79 1ztsA12 ILE 30 H 0.01 0.29 -0.26 -0.55 8.25 7.75 1ztsA12 ILE 30 HA 0.05 0.07 0.54 -0.75 4.18 4.09 1ztsA12 ILE 30 HB 0.02 0.10 0.17 -0.04 1.89 2.14 1ztsA12 ILE 30 HG12 0.04 -0.05 -0.02 -0.04 1.49 1.43 1ztsA12 ILE 30 HG13 0.04 0.12 0.07 -0.04 1.21 1.41 1ztsA12 ILE 30 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1ztsA12 ILE 30 HD13 0.03 0.02 -0.23 -0.04 0.88 0.65 1ztsA12 LEU 31 H -0.00 0.73 0.07 -0.55 8.37 8.62 1ztsA12 LEU 31 HA 0.00 -0.02 0.41 -0.75 4.35 3.99 1ztsA12 LEU 31 HB2 -0.02 0.08 0.07 -0.04 1.64 1.72 1ztsA12 LEU 31 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 1ztsA12 LEU 31 HG -0.00 0.18 0.06 -0.04 1.64 1.84 1ztsA12 LEU 31 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1ztsA12 LEU 31 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 1ztsA12 GLU 32 H -0.06 0.25 -0.61 -0.55 8.60 7.63 1ztsA12 GLU 32 HA -0.08 0.08 0.53 -0.75 4.29 4.07 1ztsA12 GLU 32 HB2 -0.16 0.22 0.15 -0.04 2.09 2.27 1ztsA12 GLU 32 HB3 -0.39 0.05 0.04 -0.04 1.99 1.64 1ztsA12 GLU 32 HG2 -0.28 -0.03 0.09 -0.04 2.34 2.09 1ztsA12 GLU 32 HG3 -0.13 -0.04 0.07 -0.04 2.34 2.20 1ztsA12 ALA 33 H -0.02 0.29 -0.38 -0.55 8.40 7.75 1ztsA12 ALA 33 HA 0.22 0.08 0.53 -0.75 4.34 4.42 1ztsA12 ALA 33 HB3 0.16 0.03 0.07 -0.04 1.41 1.64 1ztsA12 THR 34 H 0.03 0.50 -0.07 -0.55 8.28 8.18 1ztsA12 THR 34 HA 0.03 -0.03 0.37 -0.75 4.39 4.00 1ztsA12 THR 34 HB 0.03 -0.00 0.11 -0.04 4.32 4.42 1ztsA12 THR 34 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1ztsA12 ALA 35 H 0.00 0.23 -0.87 -0.55 8.40 7.22 1ztsA12 ALA 35 HA -0.03 0.03 0.38 -0.75 4.34 3.97 1ztsA12 ALA 35 HB3 -0.01 0.08 0.06 -0.04 1.41 1.50 1ztsA12 ASP 36 H 0.04 0.50 -0.22 -0.55 8.40 8.18 1ztsA12 ASP 36 HA 0.02 0.11 0.55 -0.75 4.63 4.55 1ztsA12 ASP 36 HB2 0.12 0.08 0.17 -0.04 2.71 3.04 1ztsA12 ASP 36 HB3 0.03 -0.02 0.10 -0.04 2.70 2.78 1ztsA12 ILE 37 H 0.02 0.34 -0.01 -0.55 8.25 8.04 1ztsA12 ILE 37 HA 0.01 0.03 0.37 -0.75 4.18 3.84 1ztsA12 ILE 37 HB 0.01 0.09 0.09 -0.04 1.89 2.05 1ztsA12 ILE 37 HG12 0.02 -0.02 -0.02 -0.04 1.49 1.43 1ztsA12 ILE 37 HG13 0.03 0.11 0.02 -0.04 1.21 1.32 1ztsA12 ILE 37 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.91 1ztsA12 ILE 37 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 1ztsA12 ILE 38 H -0.06 0.44 -0.33 -0.55 8.25 7.75 1ztsA12 ILE 38 HA -0.24 0.14 0.51 -0.75 4.18 3.84 1ztsA12 ILE 38 HB -0.10 0.11 0.04 -0.04 1.89 1.89 1ztsA12 ILE 38 HG12 -0.43 0.01 0.11 -0.04 1.49 1.15 1ztsA12 ILE 38 HG13 -0.14 0.04 0.12 -0.04 1.21 1.18 1ztsA12 ILE 38 HG23 -0.18 -0.07 -0.29 -0.04 0.93 0.34 1ztsA12 ILE 38 HD13 -0.11 -0.07 -0.06 -0.04 0.88 0.60 1ztsA12 LEU 39 H -0.05 0.30 -0.39 -0.55 8.37 7.69 1ztsA12 LEU 39 HA -0.04 0.01 0.41 -0.75 4.35 3.97 1ztsA12 LEU 39 HB2 -0.02 0.16 0.27 -0.04 1.64 2.01 1ztsA12 LEU 39 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1ztsA12 LEU 39 HG -0.02 -0.03 0.05 -0.04 1.64 1.60 1ztsA12 LEU 39 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1ztsA12 LEU 39 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.87 1ztsA12 LYS 40 H -0.03 0.23 -0.53 -0.55 8.42 7.55 1ztsA12 LYS 40 HA 0.02 0.09 0.58 -0.75 4.32 4.26 1ztsA12 LYS 40 HB2 0.05 0.11 0.16 -0.04 1.87 2.15 1ztsA12 LYS 40 HB3 0.19 -0.02 -0.07 -0.04 1.79 1.86 1ztsA12 LYS 40 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.38 1ztsA12 LYS 40 HG3 -0.01 0.02 -0.07 -0.04 1.46 1.35 1ztsA12 LYS 40 HD2 0.01 0.05 -0.14 -0.04 1.69 1.56 1ztsA12 LYS 40 HD3 0.13 -0.04 -0.08 -0.04 1.68 1.64 1ztsA12 LYS 40 HE2 -0.03 -0.05 -0.08 -0.04 2.99 2.78 1ztsA12 LYS 40 HE3 -0.06 -0.06 -0.06 -0.04 2.99 2.77 1ztsA12 VAL 41 H -0.08 0.36 0.07 -0.55 8.24 8.05 1ztsA12 VAL 41 HA -0.01 0.03 0.54 -0.75 4.13 3.95 1ztsA12 VAL 41 HB -0.42 0.10 0.28 -0.04 2.12 2.04 1ztsA12 VAL 41 HG13 0.01 0.01 0.05 -0.04 0.97 1.01 1ztsA12 VAL 41 HG23 -0.61 -0.05 0.22 -0.04 0.95 0.47 1ztsA12 GLY 42 H -0.15 0.50 -0.09 -0.55 8.43 8.14 1ztsA12 GLY 42 HA2 -0.03 0.01 0.25 -0.51 4.01 3.73 1ztsA12 GLY 42 HA3 0.02 0.12 0.67 -0.51 4.01 4.30 1ztsA12 HIS 43 H -0.31 0.30 0.15 -0.55 8.41 8.01 1ztsA12 HIS 43 HA -0.04 -0.03 0.45 -0.75 4.63 4.26 1ztsA12 HIS 43 HB2 0.05 -0.00 0.10 -0.04 3.26 3.37 1ztsA12 HIS 43 HB3 0.04 0.23 0.03 -0.04 3.20 3.46 1ztsA12 HIS 43 HD2 0.08 0.10 -0.19 -0.04 6.97 6.90 1ztsA12 HIS 43 HE1 0.43 -0.06 0.01 -0.04 7.75 8.08 1ztsA12 ASP 44 H -0.01 0.08 0.15 -0.55 8.40 8.07 1ztsA12 ASP 44 HA -0.58 0.23 0.85 -0.75 4.63 4.38 1ztsA12 ASP 44 HB2 -0.14 -0.07 0.16 -0.04 2.71 2.61 1ztsA12 ASP 44 HB3 -0.13 0.06 0.03 -0.04 2.70 2.62 1ztsA12 PHE 45 H -0.19 0.15 0.07 -0.55 8.34 7.82 1ztsA12 PHE 45 HA -0.05 0.33 0.95 -0.75 4.62 5.09 1ztsA12 PHE 45 HB2 -0.05 -0.00 0.17 -0.04 3.15 3.23 1ztsA12 PHE 45 HB3 -0.12 0.05 0.27 -0.04 3.06 3.23 1ztsA12 PHE 45 HD2 -0.16 0.06 -0.00 -0.04 7.28 7.14 1ztsA12 PHE 45 HE2 0.06 -0.05 -0.04 -0.04 7.38 7.30 1ztsA12 PHE 45 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.23 1ztsA12 SER 46 H 0.06 0.05 -0.15 -0.55 8.46 7.87 1ztsA12 SER 46 HA 0.06 0.19 0.51 -0.75 4.49 4.49 1ztsA12 SER 46 HB2 0.04 -0.06 0.09 -0.04 3.95 3.98 1ztsA12 SER 46 HB3 0.04 0.01 -0.05 -0.04 3.93 3.88 1ztsA12 ASP 47 H 0.10 0.04 -0.07 -0.55 8.40 7.93 1ztsA12 ASP 47 HA 0.07 -0.01 0.35 -0.75 4.63 4.29 1ztsA12 ASP 47 HB2 0.17 0.07 0.07 -0.04 2.71 2.98 1ztsA12 ASP 47 HB3 0.15 -0.07 -0.14 -0.04 2.70 2.60 1ztsA12 ALA 48 H 0.05 0.13 0.21 -0.55 8.40 8.25 1ztsA12 ALA 48 HA 0.04 0.20 0.37 -0.75 4.34 4.20 1ztsA12 ALA 48 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 1ztsA12 GLU 49 H 0.08 -0.01 -0.57 -0.55 8.60 7.56 1ztsA12 GLU 49 HA 0.06 0.18 0.67 -0.75 4.29 4.45 1ztsA12 GLU 49 HB2 0.05 -0.01 0.15 -0.04 2.09 2.23 1ztsA12 GLU 49 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 1ztsA12 GLU 49 HG2 0.09 0.05 -0.23 -0.04 2.34 2.22 1ztsA12 GLU 49 HG3 0.04 -0.00 -0.01 -0.04 2.34 2.32 1ztsA12 TYR 50 H 0.13 0.40 -0.75 -0.55 8.29 7.52 1ztsA12 TYR 50 HA 0.03 0.01 0.33 -0.75 4.56 4.18 1ztsA12 TYR 50 HB2 0.03 0.14 -0.09 -0.04 3.06 3.10 1ztsA12 TYR 50 HB3 0.07 -0.07 -0.00 -0.04 2.98 2.94 1ztsA12 TYR 50 HD2 0.06 -0.03 0.06 -0.04 7.15 7.19 1ztsA12 TYR 50 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.79 1ztsA12 ILE 51 H 0.01 0.10 -0.07 -0.55 8.25 7.74 1ztsA12 ILE 51 HA -0.11 0.23 0.95 -0.75 4.18 4.50 1ztsA12 ILE 51 HB -0.03 -0.08 0.19 -0.04 1.89 1.92 1ztsA12 ILE 51 HG12 0.06 0.28 -0.30 -0.04 1.49 1.49 1ztsA12 ILE 51 HG13 0.04 -0.16 -0.19 -0.04 1.21 0.87 1ztsA12 ILE 51 HG23 -0.05 0.03 0.04 -0.04 0.93 0.91 1ztsA12 ILE 51 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.82 1ztsA12 PRO 52 HA -0.16 0.01 0.40 -0.51 4.44 4.18 1ztsA12 PRO 52 HB2 -0.16 -0.03 -0.06 -0.04 2.28 1.99 1ztsA12 PRO 52 HB3 -0.01 0.00 0.03 -0.04 2.02 2.01 1ztsA12 PRO 52 HG2 -0.85 0.03 0.02 -0.04 2.03 1.18 1ztsA12 PRO 52 HG3 -0.40 0.05 -0.02 -0.04 2.03 1.61 1ztsA12 PRO 52 HD2 -0.54 0.26 0.07 -0.04 3.68 3.43 1ztsA12 PRO 52 HD3 -0.67 -0.01 -0.51 -0.04 3.65 2.42 1ztsA12 LEU 53 H -0.19 0.09 0.03 -0.55 8.37 7.75 1ztsA12 LEU 53 HA -0.36 0.09 0.63 -0.75 4.35 3.95 1ztsA12 LEU 53 HB2 -0.19 0.15 -0.28 -0.04 1.64 1.28 1ztsA12 LEU 53 HB3 -0.13 -0.04 0.19 -0.04 1.64 1.62 1ztsA12 LEU 53 HG -0.14 -0.05 -0.03 -0.04 1.64 1.38 1ztsA12 LEU 53 HD13 -0.20 0.05 0.00 -0.04 0.93 0.75 1ztsA12 LEU 53 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 1ztsA12 PRO 54 HA -0.09 0.18 0.43 -0.51 4.44 4.45 1ztsA12 PRO 54 HB2 -0.11 -0.22 0.20 -0.04 2.28 2.11 1ztsA12 PRO 54 HB3 -0.07 0.15 0.14 -0.04 2.02 2.19 1ztsA12 PRO 54 HG2 -0.39 -0.32 0.03 -0.04 2.03 1.30 1ztsA12 PRO 54 HG3 -1.23 0.18 0.03 -0.04 2.03 0.97 1ztsA12 PRO 54 HD2 -0.50 0.17 0.04 -0.04 3.68 3.34 1ztsA12 PRO 54 HD3 -0.62 0.16 -0.06 -0.04 3.65 3.10 1ztsA12 GLU 55 H -0.05 0.19 0.18 -0.55 8.60 8.37 1ztsA12 GLU 55 HA -0.07 0.21 0.60 -0.75 4.29 4.28 1ztsA12 GLU 55 HB2 -0.03 0.07 0.10 -0.04 2.09 2.18 1ztsA12 GLU 55 HB3 -0.03 0.00 0.11 -0.04 1.99 2.03 1ztsA12 GLU 55 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.13 1ztsA12 GLU 55 HG3 -0.04 0.01 0.09 -0.04 2.34 2.36 1ztsA12 THR 56 H -0.07 0.05 -0.05 -0.55 8.28 7.66 1ztsA12 THR 56 HA -0.04 0.14 0.51 -0.75 4.39 4.25 1ztsA12 THR 56 HB -0.03 -0.07 0.06 -0.04 4.32 4.24 1ztsA12 THR 56 HG23 -0.00 0.00 0.08 -0.04 1.22 1.26 1ztsA12 VAL 57 H -0.16 0.10 -0.18 -0.55 8.24 7.45 1ztsA12 VAL 57 HA -0.06 0.07 0.31 -0.75 4.13 3.69 1ztsA12 VAL 57 HB -0.21 0.05 -0.01 -0.04 2.12 1.91 1ztsA12 VAL 57 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.82 1ztsA12 VAL 57 HG23 -0.28 0.02 -0.00 -0.04 0.95 0.65 1ztsA12 ARG 58 H -0.11 0.28 -0.42 -0.55 8.46 7.66 1ztsA12 ARG 58 HA -0.07 0.03 0.29 -0.75 4.34 3.83 1ztsA12 ARG 58 HB2 -0.09 0.16 0.07 -0.04 1.90 2.00 1ztsA12 ARG 58 HB3 -0.09 0.04 -0.09 -0.04 1.80 1.61 1ztsA12 ARG 58 HG2 -0.07 -0.05 -0.01 -0.04 1.67 1.49 1ztsA12 ARG 58 HG3 -0.08 -0.03 -0.01 -0.04 1.67 1.51 1ztsA12 ARG 58 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.07 1ztsA12 ARG 58 HD3 -0.08 0.18 -0.03 -0.04 3.22 3.25 1ztsA12 LEU 59 H -0.08 0.30 -0.44 -0.55 8.37 7.60 1ztsA12 LEU 59 HA -0.17 0.06 0.48 -0.75 4.35 3.97 1ztsA12 LEU 59 HB2 -0.09 0.09 0.12 -0.04 1.64 1.72 1ztsA12 LEU 59 HB3 -0.05 0.08 0.13 -0.04 1.64 1.76 1ztsA12 LEU 59 HG -0.02 -0.05 -0.13 -0.04 1.64 1.40 1ztsA12 LEU 59 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.72 1ztsA12 LEU 59 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1ztsA12 ALA 60 H -0.04 0.67 -0.05 -0.55 8.40 8.44 1ztsA12 ALA 60 HA 0.00 -0.03 0.40 -0.75 4.34 3.96 1ztsA12 ALA 60 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1ztsA12 LEU 61 H -0.02 0.73 -0.17 -0.55 8.37 8.36 1ztsA12 LEU 61 HA 0.03 0.02 0.44 -0.75 4.35 4.09 1ztsA12 LEU 61 HB2 0.00 0.14 0.07 -0.04 1.64 1.82 1ztsA12 LEU 61 HB3 -0.00 0.05 -0.02 -0.04 1.64 1.63 1ztsA12 LEU 61 HG 0.02 -0.03 -0.02 -0.04 1.64 1.58 1ztsA12 LEU 61 HD13 0.05 0.03 0.04 -0.04 0.93 1.01 1ztsA12 LEU 61 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.82 1ztsA12 LEU 62 H -0.04 0.40 -0.26 -0.55 8.37 7.93 1ztsA12 LEU 62 HA 0.03 -0.02 0.40 -0.75 4.35 4.01 1ztsA12 LEU 62 HB2 -0.20 0.13 0.22 -0.04 1.64 1.74 1ztsA12 LEU 62 HB3 -0.22 -0.03 0.01 -0.04 1.64 1.37 1ztsA12 LEU 62 HG -0.10 0.11 0.11 -0.04 1.64 1.71 1ztsA12 LEU 62 HD13 -0.36 -0.02 -0.13 -0.04 0.93 0.39 1ztsA12 LEU 62 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.74 1ztsA12 LYS 63 H 0.04 0.47 -0.33 -0.55 8.42 8.04 1ztsA12 LYS 63 HA 0.19 0.06 0.50 -0.75 4.32 4.31 1ztsA12 LYS 63 HB2 0.05 0.13 0.17 -0.04 1.87 2.18 1ztsA12 LYS 63 HB3 0.08 -0.07 -0.01 -0.04 1.79 1.75 1ztsA12 LYS 63 HG2 0.19 -0.02 -0.02 -0.04 1.46 1.57 1ztsA12 LYS 63 HG3 0.07 0.22 -0.00 -0.04 1.46 1.70 1ztsA12 LYS 63 HD2 0.05 -0.02 -0.10 -0.04 1.69 1.59 1ztsA12 LYS 63 HD3 0.07 -0.07 -0.06 -0.04 1.68 1.57 1ztsA12 LYS 63 HE2 0.16 0.03 -0.04 -0.04 2.99 3.10 1ztsA12 LYS 63 HE3 0.08 -0.00 -0.05 -0.04 2.99 2.98 1ztsA12 LEU 64 H 0.06 0.52 0.03 -0.55 8.37 8.44 1ztsA12 LEU 64 HA 0.06 0.02 0.47 -0.75 4.35 4.14 1ztsA12 LEU 64 HB2 0.06 0.13 0.22 -0.04 1.64 2.01 1ztsA12 LEU 64 HB3 0.14 -0.00 0.03 -0.04 1.64 1.77 1ztsA12 LEU 64 HG -0.09 -0.04 0.10 -0.04 1.64 1.57 1ztsA12 LEU 64 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1ztsA12 LEU 64 HD23 -0.15 -0.00 0.08 -0.04 0.89 0.78 1ztsA12 SER 65 H 0.11 0.55 -0.35 -0.55 8.46 8.23 1ztsA12 SER 65 HA 0.16 0.07 0.30 -0.75 4.49 4.27 1ztsA12 SER 65 HB2 0.10 0.15 0.13 -0.04 3.95 4.29 1ztsA12 SER 65 HB3 0.09 -0.07 -0.03 -0.04 3.93 3.87 1ztsA12 GLN 66 H 0.14 0.40 -0.33 -0.55 8.47 8.14 1ztsA12 GLN 66 HA 0.07 0.03 0.49 -0.75 4.36 4.20 1ztsA12 GLN 66 HB2 0.13 0.03 0.13 -0.04 2.15 2.39 1ztsA12 GLN 66 HB3 0.14 0.20 0.17 -0.04 2.02 2.49 1ztsA12 GLN 66 HG2 0.08 -0.07 0.06 -0.04 2.40 2.43 1ztsA12 GLN 66 HG3 0.17 -0.16 0.09 -0.04 2.39 2.44 1ztsA12 GLN 66 HE21 0.14 0.02 0.03 -0.04 6.97 7.11 1ztsA12 GLN 66 HE22 0.16 -0.00 -0.04 -0.04 7.69 7.77 1ztsA12 PHE 67 H 0.20 0.34 -0.22 -0.55 8.34 8.11 1ztsA12 PHE 67 HA -0.09 0.01 0.35 -0.75 4.62 4.13 1ztsA12 PHE 67 HB2 -0.07 -0.02 0.11 -0.04 3.15 3.14 1ztsA12 PHE 67 HB3 -0.12 0.17 0.25 -0.04 3.06 3.32 1ztsA12 PHE 67 HD2 -0.49 0.01 -0.13 -0.04 7.28 6.63 1ztsA12 PHE 67 HE2 -0.32 0.01 -0.58 -0.04 7.38 6.45 1ztsA12 PHE 67 HZ -0.00 0.23 -0.02 -0.04 7.32 7.49 1ztsA12 TYR 68 H 0.26 0.53 -0.09 -0.55 8.29 8.44 1ztsA12 TYR 68 HA -0.23 0.09 0.38 -0.75 4.56 4.04 1ztsA12 TYR 68 HB2 0.07 0.12 0.14 -0.04 3.06 3.35 1ztsA12 TYR 68 HB3 -0.01 -0.02 -0.04 -0.04 2.98 2.86 1ztsA12 TYR 68 HD2 0.06 0.02 -0.01 -0.04 7.15 7.18 1ztsA12 TYR 68 HE2 0.15 0.02 -0.06 -0.04 6.85 6.92 1ztsA12 ALA 69 H 0.08 0.43 -0.18 -0.55 8.40 8.18 1ztsA12 ALA 69 HA -0.02 0.02 0.35 -0.75 4.34 3.93 1ztsA12 ALA 69 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1ztsA12 LEU 70 H -0.22 0.42 -0.73 -0.55 8.37 7.29 1ztsA12 LEU 70 HA -0.43 -0.09 0.42 -0.75 4.35 3.50 1ztsA12 LEU 70 HB2 -0.47 0.04 0.10 -0.04 1.64 1.27 1ztsA12 LEU 70 HB3 -0.49 0.30 0.09 -0.04 1.64 1.50 1ztsA12 LEU 70 HG -0.50 0.00 -0.08 -0.04 1.64 1.02 1ztsA12 LEU 70 HD13 -1.62 -0.04 0.09 -0.04 0.93 -0.69 1ztsA12 LEU 70 HD23 -0.35 -0.02 -0.02 -0.04 0.89 0.46 1ztsA12 ILE 71 H -0.35 0.53 -0.33 -0.55 8.25 7.55 1ztsA12 ILE 71 HA -0.26 0.13 0.76 -0.75 4.18 4.06 1ztsA12 ILE 71 HB -0.98 -0.04 0.06 -0.04 1.89 0.89 1ztsA12 ILE 71 HG12 -0.74 0.17 0.12 -0.04 1.49 1.00 1ztsA12 ILE 71 HG13 -0.59 0.14 -0.03 -0.04 1.21 0.69 1ztsA12 ILE 71 HG23 -0.46 -0.02 -0.18 -0.04 0.93 0.23 1ztsA12 ILE 71 HD13 -1.10 -0.02 -0.09 -0.04 0.88 -0.38 1ztsA12 ASN 72 H -0.16 0.19 -0.28 -0.55 8.53 7.73 1ztsA12 ASN 72 HA -0.01 0.04 0.34 -0.75 4.76 4.38 1ztsA12 ASN 72 HB2 -0.05 0.08 0.14 -0.04 2.88 3.01 1ztsA12 ASN 72 HB3 -0.02 -0.04 -0.07 -0.04 2.79 2.62 1ztsA12 ASN 72 HD21 0.01 0.25 -0.31 -0.04 7.03 6.94 1ztsA12 ASN 72 HD22 0.02 -0.05 -0.15 -0.04 7.74 7.51 1ztsA12 GLY 73 H -0.07 0.02 -0.75 -0.55 8.43 7.08 1ztsA12 GLY 73 HA2 0.02 0.16 0.60 -0.51 4.01 4.27 1ztsA12 GLY 73 HA3 -0.01 -0.08 0.28 -0.51 4.01 3.69 1ztsA12 ASP 74 H -0.03 0.06 0.04 -0.55 8.40 7.93 1ztsA12 ASP 74 HA -0.03 -0.02 0.36 -0.75 4.63 4.19 1ztsA12 ASP 74 HB2 -0.10 0.16 -0.09 -0.04 2.71 2.64 1ztsA12 ASP 74 HB3 -0.04 0.22 0.01 -0.04 2.70 2.85 1ztsA12 GLU 75 H -0.01 0.13 0.07 -0.55 8.60 8.24 1ztsA12 GLU 75 HA -0.01 0.27 0.87 -0.75 4.29 4.67 1ztsA12 GLU 75 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.04 1ztsA12 GLU 75 HB3 -0.00 -0.01 0.17 -0.04 1.99 2.11 1ztsA12 GLU 75 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.38 1ztsA12 GLU 75 HG3 -0.01 0.03 0.12 -0.04 2.34 2.44 1ztsA12 SER 76 H -0.01 0.22 -0.32 -0.55 8.46 7.80 1ztsA12 SER 76 HA -0.02 0.08 0.30 -0.75 4.49 4.10 1ztsA12 SER 76 HB2 -0.01 0.06 -0.40 -0.04 3.95 3.56 1ztsA12 SER 76 HB3 -0.01 -0.08 0.11 -0.04 3.93 3.91 1ztsA12 ILE 77 H -0.00 0.23 0.07 -0.55 8.25 8.00 1ztsA12 ILE 77 HA 0.01 0.19 0.84 -0.75 4.18 4.47 1ztsA12 ILE 77 HB 0.03 0.21 0.11 -0.04 1.89 2.20 1ztsA12 ILE 77 HG12 -0.02 0.28 0.10 -0.04 1.49 1.80 1ztsA12 ILE 77 HG13 -0.03 -0.31 -0.48 -0.04 1.21 0.36 1ztsA12 ILE 77 HG23 0.15 -0.02 0.00 -0.04 0.93 1.03 1ztsA12 ILE 77 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.71 1ztsA12 ILE 78 H 0.01 0.22 0.09 -0.55 8.25 8.03 1ztsA12 ILE 78 HA 0.03 0.20 0.92 -0.75 4.18 4.57 1ztsA12 ILE 78 HB -0.01 0.03 0.09 -0.04 1.89 1.96 1ztsA12 ILE 78 HG12 -0.02 -0.09 -0.51 -0.04 1.49 0.83 1ztsA12 ILE 78 HG13 -0.05 0.01 -0.11 -0.04 1.21 1.02 1ztsA12 ILE 78 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 1ztsA12 ILE 78 HD13 -0.06 0.07 -0.01 -0.04 0.88 0.83 1ztsA12 LYS 79 H -0.03 0.21 0.03 -0.55 8.42 8.08 1ztsA12 LYS 79 HA -0.22 0.21 0.73 -0.75 4.32 4.28 1ztsA12 LYS 79 HB2 -0.51 0.18 0.29 -0.04 1.87 1.79 1ztsA12 LYS 79 HB3 -0.74 -0.07 0.13 -0.04 1.79 1.06 1ztsA12 LYS 79 HG2 -0.08 -0.13 -0.10 -0.04 1.46 1.11 1ztsA12 LYS 79 HG3 -0.17 0.09 -0.04 -0.04 1.46 1.30 1ztsA12 LYS 79 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 1ztsA12 LYS 79 HD3 -0.28 0.02 0.01 -0.04 1.68 1.38 1ztsA12 LYS 79 HE2 0.23 0.13 -0.03 -0.04 2.99 3.28 1ztsA12 LYS 79 HE3 0.03 -0.14 -0.00 -0.04 2.99 2.83 1ztsA12 GLY 80 H -0.02 -0.07 -0.66 -0.55 8.43 7.14 1ztsA12 GLY 80 HA2 0.01 -0.06 0.25 -0.51 4.01 3.70 1ztsA12 GLY 80 HA3 -0.03 0.22 0.68 -0.51 4.01 4.37 1ztsA12 TYR 81 H 0.14 0.00 0.02 -0.55 8.29 7.90 1ztsA12 TYR 81 HA -0.03 0.06 0.28 -0.75 4.56 4.11 1ztsA12 TYR 81 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.09 1ztsA12 TYR 81 HB3 -0.02 0.07 0.02 -0.04 2.98 3.01 1ztsA12 TYR 81 HD2 -0.02 0.02 0.03 -0.04 7.15 7.14 1ztsA12 TYR 81 HE2 -0.01 0.04 0.02 -0.04 6.85 6.86 1ztsA12 THR 82 H -0.37 0.06 0.12 -0.55 8.28 7.54 1ztsA12 THR 82 HA -0.09 -0.04 0.33 -0.75 4.39 3.83 1ztsA12 THR 82 HB -0.01 0.23 0.22 -0.04 4.32 4.72 1ztsA12 THR 82 HG23 0.00 -0.02 0.08 -0.04 1.22 1.24 1ztsA12 THR 83 H -0.27 -0.11 -0.21 -0.55 8.28 7.15 1ztsA12 THR 83 HA -0.13 -0.07 0.35 -0.75 4.39 3.79 1ztsA12 THR 83 HB -0.07 -0.03 0.03 -0.04 4.32 4.21 1ztsA12 THR 83 HG23 -0.10 -0.01 -0.26 -0.04 1.22 0.81 1ztsA12 GLU 84 H -0.07 0.16 0.13 -0.55 8.60 8.27 1ztsA12 GLU 84 HA -0.04 0.04 0.42 -0.75 4.29 3.95 1ztsA12 GLU 84 HB2 -0.06 0.25 -0.25 -0.04 2.09 1.99 1ztsA12 GLU 84 HB3 -0.05 0.01 0.13 -0.04 1.99 2.03 1ztsA12 GLU 84 HG2 -0.03 -0.01 0.27 -0.04 2.34 2.52 1ztsA12 GLU 84 HG3 -0.03 0.15 -0.09 -0.04 2.34 2.32 1ztsA12 LYS 85 H -0.04 0.12 0.14 -0.55 8.42 8.09 1ztsA12 LYS 85 HA -0.02 0.01 0.47 -0.75 4.32 4.02 1ztsA12 LYS 85 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 1ztsA12 LYS 85 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 1ztsA12 LYS 85 HG2 -0.03 -0.01 -0.30 -0.04 1.46 1.07 1ztsA12 LYS 85 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1ztsA12 LYS 85 HD2 -0.03 -0.05 0.14 -0.04 1.69 1.70 1ztsA12 LYS 85 HD3 -0.07 0.09 0.13 -0.04 1.68 1.79 1ztsA12 LYS 85 HE2 -0.07 0.06 -0.01 -0.04 2.99 2.92 1ztsA12 LYS 85 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1ztsA12 ILE 86 H -0.01 0.17 0.25 -0.55 8.25 8.10 1ztsA12 ILE 86 HA -0.04 0.23 0.88 -0.75 4.18 4.49 1ztsA12 ILE 86 HB -0.00 -0.04 0.05 -0.04 1.89 1.86 1ztsA12 ILE 86 HG12 -0.05 0.13 -0.27 -0.04 1.49 1.26 1ztsA12 ILE 86 HG13 -0.04 0.17 -0.19 -0.04 1.21 1.11 1ztsA12 ILE 86 HG23 0.03 0.01 0.00 -0.04 0.93 0.93 1ztsA12 ILE 86 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.76 1ztsA12 GLY 87 H 0.10 0.25 0.08 -0.55 8.43 8.32 1ztsA12 GLY 87 HA2 0.07 0.02 0.36 -0.51 4.01 3.94 1ztsA12 GLY 87 HA3 0.03 0.18 0.81 -0.51 4.01 4.52 1ztsA12 ASP 88 H 0.08 0.03 -0.53 -0.55 8.40 7.44 1ztsA12 ASP 88 HA 0.19 0.17 0.59 -0.75 4.63 4.83 1ztsA12 ASP 88 HB2 0.08 0.08 -0.13 -0.04 2.71 2.69 1ztsA12 ASP 88 HB3 0.12 -0.06 0.10 -0.04 2.70 2.82 1ztsA12 TYR 89 H 0.26 0.11 0.08 -0.55 8.29 8.19 1ztsA12 TYR 89 HA 0.25 0.10 0.58 -0.75 4.56 4.73 1ztsA12 TYR 89 HB2 0.10 0.00 0.10 -0.04 3.06 3.22 1ztsA12 TYR 89 HB3 0.07 -0.01 0.20 -0.04 2.98 3.19 1ztsA12 TYR 89 HD2 0.10 -0.00 0.00 -0.04 7.15 7.21 1ztsA12 TYR 89 HE2 0.09 0.11 -0.02 -0.04 6.85 6.99 1ztsA12 SER 90 H -0.02 0.20 0.05 -0.55 8.46 8.15 1ztsA12 SER 90 HA -0.32 0.03 0.39 -0.75 4.49 3.84 1ztsA12 SER 90 HB2 -0.15 -0.07 -0.40 -0.04 3.95 3.29 1ztsA12 SER 90 HB3 -0.21 0.06 0.15 -0.04 3.93 3.89 1ztsA12 TYR 91 H -0.25 0.19 0.17 -0.55 8.29 7.85 1ztsA12 TYR 91 HA -0.09 0.20 0.78 -0.75 4.56 4.69 1ztsA12 TYR 91 HB2 -0.16 0.06 -0.05 -0.04 3.06 2.87 1ztsA12 TYR 91 HB3 -0.12 -0.01 0.02 -0.04 2.98 2.83 1ztsA12 TYR 91 HD2 -0.06 -0.12 -0.08 -0.04 7.15 6.85 1ztsA12 TYR 91 HE2 0.07 0.12 -0.06 -0.04 6.85 6.95 1ztsA12 THR 92 H 0.09 0.16 0.14 -0.55 8.28 8.13 1ztsA12 THR 92 HA 0.00 0.31 0.85 -0.75 4.39 4.80 1ztsA12 THR 92 HB -0.00 -0.14 0.04 -0.04 4.32 4.18 1ztsA12 THR 92 HG23 -0.00 0.03 0.01 -0.04 1.22 1.21 1ztsA12 LEU 93 H 0.00 0.30 0.24 -0.55 8.37 8.37 1ztsA12 LEU 93 HA -0.02 0.34 0.96 -0.75 4.35 4.89 1ztsA12 LEU 93 HB2 0.00 -0.22 0.04 -0.04 1.64 1.42 1ztsA12 LEU 93 HB3 -0.01 -0.04 0.17 -0.04 1.64 1.72 1ztsA12 LEU 93 HG -0.01 0.12 -0.36 -0.04 1.64 1.35 1ztsA12 LEU 93 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.76 1ztsA12 LEU 93 HD23 -0.08 0.04 -0.29 -0.04 0.89 0.52 1ztsA12 GLY 94 H -0.00 0.19 0.20 -0.55 8.43 8.27 1ztsA12 GLY 94 HA2 -0.00 0.17 0.50 -0.51 4.01 4.16 1ztsA12 GLY 94 HA3 0.00 0.06 0.39 -0.51 4.01 3.95 1ztsA12 ASP 95 H 0.01 -0.00 -0.30 -0.55 8.40 7.56 1ztsA12 ASP 95 HA 0.01 0.25 0.70 -0.75 4.63 4.84 1ztsA12 ASP 95 HB2 0.02 -0.08 0.06 -0.04 2.71 2.67 1ztsA12 ASP 95 HB3 0.02 0.07 0.16 -0.04 2.70 2.91 1ztsA12 GLY 96 H 0.01 0.36 -0.62 -0.55 8.43 7.63 1ztsA12 GLY 96 HA2 0.01 0.09 0.31 -0.51 4.01 3.90 1ztsA12 GLY 96 HA3 0.01 0.07 0.35 -0.51 4.01 3.93 1ztsA12 SER 97 H 0.01 -0.14 -0.55 -0.55 8.46 7.24 1ztsA12 SER 97 HA 0.04 0.27 0.78 -0.75 4.49 4.82 1ztsA12 SER 97 HB2 0.03 -0.11 -0.04 -0.04 3.95 3.78 1ztsA12 SER 97 HB3 0.05 -0.01 0.06 -0.04 3.93 3.99 1ztsA12 SER 98 H 0.08 0.17 0.05 -0.55 8.46 8.21 1ztsA12 SER 98 HA -0.00 0.37 0.63 -0.75 4.49 4.73 1ztsA12 SER 98 HB2 0.16 -0.06 0.05 -0.04 3.95 4.05 1ztsA12 SER 98 HB3 -0.18 -0.03 0.16 -0.04 3.93 3.83 1ztsA12 LEU 99 H 0.06 -0.06 -0.60 -0.55 8.37 7.22 1ztsA12 LEU 99 HA 0.07 -0.06 0.25 -0.75 4.35 3.85 1ztsA12 LEU 99 HB2 -0.13 -0.04 -0.32 -0.04 1.64 1.11 1ztsA12 LEU 99 HB3 -0.12 0.18 -0.00 -0.04 1.64 1.65 1ztsA12 LEU 99 HG -0.11 0.08 -0.23 -0.04 1.64 1.33 1ztsA12 LEU 99 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.61 1ztsA12 LEU 99 HD23 -1.30 -0.01 -0.13 -0.04 0.89 -0.59 1ztsA12 GLN 100 H 0.15 0.01 0.01 -0.55 8.47 8.09 1ztsA12 GLN 100 HA 0.17 0.08 0.43 -0.75 4.36 4.28 1ztsA12 GLN 100 HB2 0.09 -0.08 0.06 -0.04 2.15 2.18 1ztsA12 GLN 100 HB3 0.07 0.02 -0.00 -0.04 2.02 2.07 1ztsA12 GLN 100 HG2 -0.00 0.08 -0.05 -0.04 2.40 2.39 1ztsA12 GLN 100 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.37 1ztsA12 GLN 100 HE21 0.07 -0.02 -0.06 -0.04 6.97 6.93 1ztsA12 GLN 100 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1ztsA12 LYS 101 H -0.13 0.08 0.14 -0.55 8.42 7.96 1ztsA12 LYS 101 HA -1.03 0.10 0.42 -0.75 4.32 3.06 1ztsA12 LYS 101 HB2 -0.38 -0.04 0.13 -0.04 1.87 1.54 1ztsA12 LYS 101 HB3 -0.38 0.07 -0.01 -0.04 1.79 1.43 1ztsA12 LYS 101 HG2 -0.70 -0.03 0.06 -0.04 1.46 0.75 1ztsA12 LYS 101 HG3 -2.56 0.02 0.04 -0.04 1.46 -1.08 1ztsA12 LYS 101 HD2 -0.40 0.07 0.01 -0.04 1.69 1.33 1ztsA12 LYS 101 HD3 -0.32 -0.03 0.03 -0.04 1.68 1.32 1ztsA12 LYS 101 HE2 -0.18 -0.03 0.02 -0.04 2.99 2.75 1ztsA12 LYS 101 HE3 -0.56 0.01 -0.01 -0.04 2.99 2.39 1ztsA12 PRO 102 HA -0.01 0.08 0.40 -0.51 4.44 4.40 1ztsA12 PRO 102 HB2 0.00 -0.01 -0.11 -0.04 2.28 2.11 1ztsA12 PRO 102 HB3 0.03 0.08 0.02 -0.04 2.02 2.11 1ztsA12 PRO 102 HG2 -0.08 -0.01 0.05 -0.04 2.03 1.94 1ztsA12 PRO 102 HG3 -0.01 0.04 -0.22 -0.04 2.03 1.80 1ztsA12 PRO 102 HD2 -0.50 0.09 0.21 -0.04 3.68 3.43 1ztsA12 PRO 102 HD3 -0.23 0.19 0.15 -0.04 3.65 3.72 1ztsA12 ASP 103 H 0.00 0.18 0.09 -0.55 8.40 8.12 1ztsA12 ASP 103 HA -0.00 0.16 0.59 -0.75 4.63 4.63 1ztsA12 ASP 103 HB2 0.02 0.03 0.21 -0.04 2.71 2.93 1ztsA12 ASP 103 HB3 0.04 -0.06 0.21 -0.04 2.70 2.84 1ztsA12 VAL 104 H 0.01 0.61 -0.07 -0.55 8.24 8.23 1ztsA12 VAL 104 HA 0.03 0.15 0.64 -0.75 4.13 4.20 1ztsA12 VAL 104 HB 0.02 -0.08 0.18 -0.04 2.12 2.20 1ztsA12 VAL 104 HG13 0.01 0.06 -0.07 -0.04 0.97 0.93 1ztsA12 VAL 104 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 1ztsA12 TYR 105 H 0.14 0.12 -0.56 -0.55 8.29 7.44 1ztsA12 TYR 105 HA -0.01 0.17 0.41 -0.75 4.56 4.38 1ztsA12 TYR 105 HB2 -0.02 0.03 0.03 -0.04 3.06 3.06 1ztsA12 TYR 105 HB3 -0.01 -0.03 0.03 -0.04 2.98 2.93 1ztsA12 TYR 105 HD2 -0.01 -0.03 -0.07 -0.04 7.15 7.00 1ztsA12 TYR 105 HE2 -0.00 0.07 -0.07 -0.04 6.85 6.80 1ztsA12 ALA 106 H 0.09 0.17 -0.07 -0.55 8.40 8.03 1ztsA12 ALA 106 HA -0.12 0.13 0.31 -0.75 4.34 3.91 1ztsA12 ALA 106 HB3 0.01 0.04 0.03 -0.04 1.41 1.44 1ztsA12 LEU 107 H -0.00 0.03 -0.87 -0.55 8.37 6.98 1ztsA12 LEU 107 HA -0.01 0.09 0.43 -0.75 4.35 4.10 1ztsA12 LEU 107 HB2 -0.00 0.23 0.04 -0.04 1.64 1.87 1ztsA12 LEU 107 HB3 -0.02 -0.06 -0.10 -0.04 1.64 1.43 1ztsA12 LEU 107 HG 0.01 -0.04 -0.04 -0.04 1.64 1.53 1ztsA12 LEU 107 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1ztsA12 LEU 107 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1ztsA12 ILE 108 H -0.03 0.42 -0.09 -0.55 8.25 8.00 1ztsA12 ILE 108 HA 0.03 0.02 0.62 -0.75 4.18 4.10 1ztsA12 ILE 108 HB 0.05 0.07 0.12 -0.04 1.89 2.09 1ztsA12 ILE 108 HG12 0.03 0.20 0.17 -0.04 1.49 1.85 1ztsA12 ILE 108 HG13 -0.04 0.12 -0.16 -0.04 1.21 1.09 1ztsA12 ILE 108 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.83 1ztsA12 ILE 108 HD13 0.07 -0.02 0.02 -0.04 0.88 0.92 1ztsA12 LYS 109 H -0.10 0.15 -0.87 -0.55 8.42 7.04 1ztsA12 LYS 109 HA -0.28 0.11 0.33 -0.75 4.32 3.73 1ztsA12 LYS 109 HB2 -0.31 -0.02 -0.00 -0.04 1.87 1.49 1ztsA12 LYS 109 HB3 -0.11 0.08 -0.03 -0.04 1.79 1.68 1ztsA12 LYS 109 HG2 -0.12 0.02 0.03 -0.04 1.46 1.36 1ztsA12 LYS 109 HG3 -0.36 0.01 0.00 -0.04 1.46 1.08 1ztsA12 LYS 109 HD2 -0.09 -0.00 -0.01 -0.04 1.69 1.55 1ztsA12 LYS 109 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.56 1ztsA12 LYS 109 HE2 -0.12 0.04 -0.07 -0.04 2.99 2.80 1ztsA12 LYS 109 HE3 -0.20 -0.10 -0.15 -0.04 2.99 2.50 1ztsA12 ASP 110 H 0.06 0.07 -0.57 -0.55 8.40 7.41 1ztsA12 ASP 110 HA 0.01 0.19 0.64 -0.75 4.63 4.71 1ztsA12 ASP 110 HB2 0.23 -0.02 0.05 -0.04 2.71 2.94 1ztsA12 ASP 110 HB3 0.08 -0.01 0.00 -0.04 2.70 2.74 1ztsA12 TYR 111 H 0.28 0.11 -0.32 -0.55 8.29 7.81 1ztsA12 TYR 111 HA 0.13 0.19 0.75 -0.75 4.56 4.87 1ztsA12 TYR 111 HB2 0.13 -0.04 0.13 -0.04 3.06 3.23 1ztsA12 TYR 111 HB3 0.31 0.05 0.18 -0.04 2.98 3.48 1ztsA12 TYR 111 HD2 0.08 -0.03 -0.11 -0.04 7.15 7.05 1ztsA12 TYR 111 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 1ztsA12 VAL 112 H 0.10 0.22 -0.66 -0.55 8.24 7.35 1ztsA12 VAL 112 HA 0.14 0.12 0.96 -0.75 4.13 4.60 1ztsA12 VAL 112 HB 0.02 0.04 0.06 -0.04 2.12 2.19 1ztsA12 VAL 112 HG13 0.07 0.02 -0.05 -0.04 0.97 0.97 1ztsA12 VAL 112 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.74 1ztsA12 LYS 113 H 0.35 0.22 0.05 -0.55 8.42 8.49 1ztsA12 LYS 113 HA 0.19 -0.00 0.37 -0.75 4.32 4.12 1ztsA12 LYS 113 HB2 0.11 0.08 0.07 -0.04 1.87 2.08 1ztsA12 LYS 113 HB3 0.07 0.08 -0.02 -0.04 1.79 1.88 1ztsA12 LYS 113 HG2 0.04 -0.08 0.08 -0.04 1.46 1.46 1ztsA12 LYS 113 HG3 0.05 0.13 -0.04 -0.04 1.46 1.55 1ztsA12 LYS 113 HD2 0.08 0.05 0.07 -0.04 1.69 1.85 1ztsA12 LYS 113 HD3 0.05 -0.04 0.04 -0.04 1.68 1.68 1ztsA12 LYS 113 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 1ztsA12 LYS 113 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 1ztsA12 PRO 114 HA -0.02 0.14 0.32 -0.51 4.44 4.37 1ztsA12 PRO 114 HB2 -0.06 -0.13 0.07 -0.04 2.28 2.12 1ztsA12 PRO 114 HB3 -0.06 0.06 0.04 -0.04 2.02 2.02 1ztsA12 PRO 114 HG2 -0.09 -0.00 -0.05 -0.04 2.03 1.85 1ztsA12 PRO 114 HG3 -0.05 0.05 -0.00 -0.04 2.03 1.98 1ztsA12 PRO 114 HD2 -0.02 0.11 0.11 -0.04 3.68 3.84 1ztsA12 PRO 114 HD3 0.06 0.11 -0.08 -0.04 3.65 3.70 1ztsA12 ALA 115 H -0.04 0.12 0.03 -0.55 8.40 7.96 1ztsA12 ALA 115 HA -0.03 0.21 0.76 -0.75 4.34 4.53 1ztsA12 ALA 115 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1ztsA12 ASP 116 H -0.07 0.18 -0.17 -0.55 8.40 7.79 1ztsA12 ASP 116 HA -0.05 0.22 0.97 -0.75 4.63 5.02 1ztsA12 ASP 116 HB2 -0.08 -0.08 0.06 -0.04 2.71 2.56 1ztsA12 ASP 116 HB3 -0.11 0.02 0.21 -0.04 2.70 2.78 1ztsA12 PRO 117 HA -0.06 0.13 0.36 -0.51 4.44 4.36 1ztsA12 PRO 117 HB2 -0.03 -0.07 0.09 -0.04 2.28 2.22 1ztsA12 PRO 117 HB3 -0.03 0.08 0.06 -0.04 2.02 2.09 1ztsA12 PRO 117 HG2 -0.03 0.00 -0.09 -0.04 2.03 1.87 1ztsA12 PRO 117 HG3 -0.03 0.08 -0.01 -0.04 2.03 2.03 1ztsA12 PRO 117 HD2 -0.04 0.15 0.14 -0.04 3.68 3.88 1ztsA12 PRO 117 HD3 -0.04 0.16 -0.27 -0.04 3.65 3.46 1ztsA12 ASP 118 H -0.04 0.17 0.07 -0.55 8.40 8.05 1ztsA12 ASP 118 HA -0.04 0.08 0.48 -0.75 4.63 4.40 1ztsA12 ASP 118 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.78 1ztsA12 ASP 118 HB3 -0.02 0.05 0.22 -0.04 2.70 2.90 1ztsA12 LEU 119 H -0.04 0.65 -0.40 -0.55 8.37 8.03 1ztsA12 LEU 119 HA -0.02 0.21 0.81 -0.75 4.35 4.60 1ztsA12 LEU 119 HB2 -0.02 0.01 0.03 -0.04 1.64 1.62 1ztsA12 LEU 119 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.48 1ztsA12 LEU 119 HG -0.04 -0.01 -0.20 -0.04 1.64 1.36 1ztsA12 LEU 119 HD13 -0.03 0.00 -0.18 -0.04 0.93 0.68 1ztsA12 LEU 119 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1ztsA12 GLU 120 H -0.04 0.03 0.01 -0.55 8.60 8.06 1ztsA12 GLU 120 HA -0.02 0.09 0.33 -0.75 4.29 3.93 1ztsA12 GLU 120 HB2 -0.02 -0.08 0.18 -0.04 2.09 2.12 1ztsA12 GLU 120 HB3 -0.04 0.10 0.13 -0.04 1.99 2.13 1ztsA12 GLU 120 HG2 -0.03 0.01 -0.21 -0.04 2.34 2.06 1ztsA12 GLU 120 HG3 -0.02 -0.20 -0.10 -0.04 2.34 1.98 1ztsA12 GLY 121 H -0.01 0.05 0.10 -0.55 8.43 8.03 1ztsA12 GLY 121 HA2 -0.01 0.11 0.37 -0.51 4.01 3.97 1ztsA12 GLY 121 HA3 -0.01 -0.10 0.37 -0.51 4.01 3.76 1ztsA12 ILE 122 H -0.01 -0.04 -0.05 -0.55 8.25 7.61 1ztsA12 ILE 122 HA -0.01 -0.12 0.37 -0.75 4.18 3.67 1ztsA12 ILE 122 HB -0.01 0.45 -0.10 -0.04 1.89 2.20 1ztsA12 ILE 122 HG12 -0.02 -0.04 -0.09 -0.04 1.49 1.31 1ztsA12 ILE 122 HG13 -0.02 -0.18 -0.34 -0.04 1.21 0.64 1ztsA12 ILE 122 HG23 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1ztsA12 ILE 122 HD13 -0.02 0.04 -0.42 -0.04 0.88 0.44 1ztsA12 GLU 123 H -0.00 0.11 0.14 -0.55 8.60 8.31 1ztsA12 GLU 123 HA 0.00 -0.03 0.34 -0.75 4.29 3.85 1ztsA12 GLU 123 HB2 -0.00 0.14 -0.47 -0.04 2.09 1.71 1ztsA12 GLU 123 HB3 0.00 0.07 0.19 -0.04 1.99 2.21 1ztsA12 GLU 123 HG2 0.00 -0.07 0.10 -0.04 2.34 2.33 1ztsA12 GLU 123 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31 1ztsA12 ALA 124 H 0.00 -0.10 -0.57 -0.55 8.40 7.19 1ztsA12 ALA 124 HA 0.00 0.29 0.73 -0.75 4.34 4.60 1ztsA12 ALA 124 HB3 0.00 0.02 -0.09 -0.04 1.41 1.31 1ztsA12 LYS 125 H 0.00 -0.02 0.04 -0.55 8.42 7.90 1ztsA12 LYS 125 HA 0.01 0.19 0.47 -0.75 4.32 4.23 1ztsA12 LYS 125 HB2 0.01 -0.09 0.12 -0.04 1.87 1.87 1ztsA12 LYS 125 HB3 0.01 0.08 -0.05 -0.04 1.79 1.79 1ztsA12 LYS 125 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1ztsA12 LYS 125 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1ztsA12 LYS 125 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1ztsA12 LYS 125 HD3 0.01 0.05 0.00 -0.04 1.68 1.71 1ztsA12 LYS 125 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1ztsA12 LYS 125 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1ztsA12 VAL 126 H 0.00 -0.05 -0.29 -0.55 8.24 7.36 1ztsA12 VAL 126 HA 0.00 0.13 0.36 -0.75 4.13 3.87 1ztsA12 VAL 126 HB 0.00 -0.04 0.00 -0.04 2.12 2.04 1ztsA12 VAL 126 HG13 0.00 0.04 -0.15 -0.04 0.97 0.82 1ztsA12 VAL 126 HG23 0.00 -0.00 0.01 -0.04 0.95 0.91 1ztsA12 ARG 127 H 0.01 0.14 -0.32 -0.55 8.46 7.73 1ztsA12 ARG 127 HA 0.01 0.09 0.24 -0.75 4.34 3.93 1ztsA12 ARG 127 HB2 0.02 0.01 -0.03 -0.04 1.90 1.86 1ztsA12 ARG 127 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 1ztsA12 ARG 127 HG2 0.01 -0.03 0.02 -0.04 1.67 1.62 1ztsA12 ARG 127 HG3 0.01 0.12 -0.06 -0.04 1.67 1.69 1ztsA12 ARG 127 HD2 0.01 -0.08 0.10 -0.04 3.22 3.21 1ztsA12 ARG 127 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1ztsA12 MET 128 H 0.01 0.05 -0.88 -0.55 8.47 7.11 1ztsA12 MET 128 HA 0.01 0.09 0.46 -0.75 4.52 4.33 1ztsA12 MET 128 HB2 0.01 0.08 0.05 -0.04 2.15 2.26 1ztsA12 MET 128 HB3 0.01 0.01 0.10 -0.04 2.03 2.11 1ztsA12 MET 128 HG2 0.01 0.02 -0.03 -0.04 2.63 2.59 1ztsA12 MET 128 HG3 0.02 -0.03 -0.03 -0.04 2.56 2.48 1ztsA12 MET 128 HE3 -0.00 0.01 -0.28 -0.04 2.10 1.78 1ztsA12 ARG 129 H 0.00 0.64 0.10 -0.55 8.46 8.64 1ztsA12 ARG 129 HA -0.01 0.00 0.38 -0.75 4.34 3.95 1ztsA12 ARG 129 HB2 -0.00 0.03 0.17 -0.04 1.90 2.06 1ztsA12 ARG 129 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.74 1ztsA12 ARG 129 HG2 -0.00 -0.01 0.07 -0.04 1.67 1.68 1ztsA12 ARG 129 HG3 0.00 0.02 0.07 -0.04 1.67 1.71 1ztsA12 ARG 129 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.09 1ztsA12 ARG 129 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1ztsA12 SER 130 H -0.00 0.46 -0.69 -0.55 8.46 7.68 1ztsA12 SER 130 HA -0.01 0.15 0.80 -0.75 4.49 4.68 1ztsA12 SER 130 HB2 0.00 -0.02 0.09 -0.04 3.95 3.97 1ztsA12 SER 130 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.89 1ztsA12 ILE 131 H -0.02 0.32 -0.34 -0.55 8.25 7.67 1ztsA12 ILE 131 HA -0.00 0.11 0.92 -0.75 4.18 4.46 1ztsA12 ILE 131 HB 0.01 0.19 0.06 -0.04 1.89 2.10 1ztsA12 ILE 131 HG12 -0.01 -0.12 -0.20 -0.04 1.49 1.11 1ztsA12 ILE 131 HG13 0.00 -0.16 0.11 -0.04 1.21 1.13 1ztsA12 ILE 131 HG23 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1ztsA12 ILE 131 HD13 0.07 -0.00 -0.06 -0.04 0.88 0.85 1ztsA12 LEU 132 H -0.02 0.11 0.09 -0.55 8.37 8.01 1ztsA12 LEU 132 HA -0.03 0.07 0.37 -0.75 4.35 4.01 1ztsA12 LEU 132 HB2 -0.03 0.00 0.20 -0.04 1.64 1.77 1ztsA12 LEU 132 HB3 -0.05 -0.03 0.10 -0.04 1.64 1.62 1ztsA12 LEU 132 HG 0.00 0.03 0.05 -0.04 1.64 1.68 1ztsA12 LEU 132 HD13 0.02 0.00 0.04 -0.04 0.93 0.95 1ztsA12 LEU 132 HD23 0.04 -0.00 0.00 -0.04 0.89 0.89 1ztsA12 GLU 133 H -0.10 0.06 -0.06 -0.55 8.60 7.96 1ztsA12 GLU 133 HA -0.19 0.20 0.54 -0.75 4.29 4.09 1ztsA12 GLU 133 HB2 -0.19 -0.07 -0.11 -0.04 2.09 1.68 1ztsA12 GLU 133 HB3 -0.21 0.01 0.08 -0.04 1.99 1.83 1ztsA12 GLU 133 HG2 -0.12 0.16 0.23 -0.04 2.34 2.57 1ztsA12 GLU 133 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 1ztsA12 HIS 134 H -0.22 0.21 0.21 -0.55 8.41 8.07 1ztsA12 HIS 134 HA 0.01 0.22 0.74 -0.75 4.63 4.85 1ztsA12 HIS 134 HB2 -0.05 0.20 0.01 -0.04 3.26 3.39 1ztsA12 HIS 134 HB3 0.06 -0.25 0.17 -0.04 3.20 3.14 1ztsA12 HIS 134 HD2 0.03 -0.03 -0.12 -0.04 6.97 6.81 1ztsA12 HIS 134 HE1 0.02 0.00 0.02 -0.04 7.75 7.74 1ztsA12 HIS 135 H 0.27 0.17 0.12 -0.55 8.41 8.42 1ztsA12 HIS 135 HA 0.11 0.24 0.87 -0.75 4.63 5.10 1ztsA12 HIS 135 HB2 0.09 -0.02 0.08 -0.04 3.26 3.37 1ztsA12 HIS 135 HB3 0.12 0.02 0.18 -0.04 3.20 3.48 1ztsA12 HIS 135 HD2 0.07 0.00 0.09 -0.04 6.97 7.08 1ztsA12 HIS 135 HE1 0.04 0.01 -0.01 -0.04 7.75 7.74 1ztsA12 HIS 136 H 0.21 0.08 -0.32 -0.55 8.41 7.83 1ztsA12 HIS 136 HA 0.07 0.17 0.62 -0.75 4.63 4.74 1ztsA12 HIS 136 HB2 0.01 -0.09 -0.16 -0.04 3.26 2.99 1ztsA12 HIS 136 HB3 -0.03 -0.01 0.04 -0.04 3.20 3.16 1ztsA12 HIS 136 HD2 0.05 0.18 0.06 -0.04 6.97 7.22 1ztsA12 HIS 136 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.66 1ztsA12 HIS 137 H 0.24 0.03 0.11 -0.55 8.41 8.25 1ztsA12 HIS 137 HA 0.17 0.20 0.71 -0.75 4.63 4.97 1ztsA12 HIS 137 HB2 0.08 -0.05 0.09 -0.04 3.26 3.35 1ztsA12 HIS 137 HB3 0.11 0.06 -0.07 -0.04 3.20 3.27 1ztsA12 HIS 137 HD2 0.09 -0.02 0.13 -0.04 6.97 7.13 1ztsA12 HIS 137 HE1 0.04 -0.00 -0.00 -0.04 7.75 7.74 1ztsA12 HIS 138 H 0.38 0.26 0.18 -0.55 8.41 8.69 1ztsA12 HIS 138 HA 0.12 0.12 0.78 -0.75 4.63 4.90 1ztsA12 HIS 138 HB2 0.08 0.03 -0.01 -0.04 3.26 3.32 1ztsA12 HIS 138 HB3 0.07 -0.03 -0.01 -0.04 3.20 3.18 1ztsA12 HIS 138 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.92 1ztsA12 HIS 138 HE1 -0.01 0.02 -0.18 -0.04 7.75 7.54 1ztsA12 HIS 139 H 0.18 0.15 0.04 -0.55 8.41 8.23 1ztsA12 HIS 139 HA 0.01 0.12 0.24 -0.75 4.63 4.24 1ztsA12 HIS 139 HB2 -0.00 0.04 0.07 -0.04 3.26 3.32 1ztsA12 HIS 139 HB3 0.02 0.02 0.09 -0.04 3.20 3.29 1ztsA12 HIS 139 HD2 0.01 -0.00 0.02 -0.04 6.97 6.96 1ztsA12 HIS 139 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.72