============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 13 1.000 7.360 11.152 -1.134 -99.200 -91.000 TYR 28 0.840 3.494 6.938 -4.258 -99.200 -91.000 HIS 45 0.900 -15.443 5.274 13.010 -99.200 -91.000 PHE 51 1.000 -8.010 4.956 3.483 -99.200 -91.000 PHE 52 1.000 -15.845 3.441 3.743 -99.200 -91.000 HIS 54 0.900 -11.057 -7.351 3.225 -99.200 -91.000 TYR 65 0.840 -9.364 -6.439 -2.273 -99.200 -91.000 PHE 66 1.000 -5.386 0.850 0.366 -99.200 -91.000 HIS 67 0.900 -15.647 2.698 -1.458 -99.200 -91.000 PHE 78 1.000 -0.015 6.375 4.949 -99.200 -91.000 PHE 101 1.000 4.725 2.951 5.393 -99.200 -91.000 TYR 102 0.840 4.799 8.015 8.579 -99.200 -91.000 TYR 105 0.840 11.895 5.813 3.103 -99.200 -91.000 PHE 110 1.000 5.697 16.630 0.385 -99.200 -91.000 PHE 111 1.000 0.968 12.171 3.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wloA12 MET 1 HA 0.02 0.02 0.14 -0.75 4.52 3.94 1wloA12 MET 1 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 1wloA12 MET 1 HB3 0.03 0.08 0.07 -0.04 2.03 2.17 1wloA12 MET 1 HG2 0.05 -0.07 0.11 -0.04 2.63 2.67 1wloA12 MET 1 HG3 0.03 0.07 0.08 -0.04 2.56 2.71 1wloA12 MET 1 HE3 0.03 0.00 0.02 -0.04 2.10 2.11 1wloA12 VAL 2 H 0.04 0.01 0.08 -0.55 8.24 7.82 1wloA12 VAL 2 HA 0.00 0.18 0.46 -0.75 4.13 4.02 1wloA12 VAL 2 HB 0.08 -0.06 0.12 -0.04 2.12 2.22 1wloA12 VAL 2 HG13 0.04 0.03 0.03 -0.04 0.97 1.03 1wloA12 VAL 2 HG23 0.11 0.01 0.04 -0.04 0.95 1.07 1wloA12 PRO 3 HA -0.00 0.18 0.50 -0.51 4.44 4.61 1wloA12 PRO 3 HB2 -0.03 -0.13 0.05 -0.04 2.28 2.13 1wloA12 PRO 3 HB3 -0.02 0.01 0.11 -0.04 2.02 2.07 1wloA12 PRO 3 HG2 -0.05 0.19 0.07 -0.04 2.03 2.20 1wloA12 PRO 3 HG3 -0.05 0.03 -0.03 -0.04 2.03 1.94 1wloA12 PRO 3 HD2 -0.04 0.01 0.22 -0.04 3.68 3.83 1wloA12 PRO 3 HD3 -0.04 0.40 0.26 -0.04 3.65 4.23 1wloA12 PRO 4 HA 0.01 0.15 0.55 -0.51 4.44 4.64 1wloA12 PRO 4 HB2 -0.00 0.06 0.02 -0.04 2.28 2.32 1wloA12 PRO 4 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1wloA12 PRO 4 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 1wloA12 PRO 4 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1wloA12 PRO 4 HD2 -0.01 0.10 0.22 -0.04 3.68 3.94 1wloA12 PRO 4 HD3 -0.00 0.21 0.23 -0.04 3.65 4.04 1wloA12 LYS 5 H -0.02 0.19 0.08 -0.55 8.42 8.12 1wloA12 LYS 5 HA -0.02 0.06 0.34 -0.75 4.32 3.94 1wloA12 LYS 5 HB2 -0.04 -0.04 0.03 -0.04 1.87 1.78 1wloA12 LYS 5 HB3 -0.04 0.25 0.20 -0.04 1.79 2.16 1wloA12 LYS 5 HG2 -0.02 -0.05 0.10 -0.04 1.46 1.44 1wloA12 LYS 5 HG3 -0.02 -0.04 0.08 -0.04 1.46 1.43 1wloA12 LYS 5 HD2 -0.04 0.14 0.07 -0.04 1.69 1.82 1wloA12 LYS 5 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.64 1wloA12 LYS 5 HE2 -0.02 -0.07 0.00 -0.04 2.99 2.86 1wloA12 LYS 5 HE3 -0.03 0.08 -0.03 -0.04 2.99 2.97 1wloA12 LEU 6 H -0.03 -0.06 -1.05 -0.55 8.37 6.69 1wloA12 LEU 6 HA -0.04 0.14 0.65 -0.75 4.35 4.36 1wloA12 LEU 6 HB2 -0.06 0.27 0.14 -0.04 1.64 1.95 1wloA12 LEU 6 HB3 -0.02 0.00 0.10 -0.04 1.64 1.67 1wloA12 LEU 6 HG -0.16 0.13 0.03 -0.04 1.64 1.60 1wloA12 LEU 6 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1wloA12 LEU 6 HD23 -0.02 -0.06 0.04 -0.04 0.89 0.80 1wloA12 LYS 7 H 0.00 0.66 0.12 -0.55 8.42 8.65 1wloA12 LYS 7 HA -0.03 -0.02 0.34 -0.75 4.32 3.86 1wloA12 LYS 7 HB2 0.05 0.17 0.10 -0.04 1.87 2.15 1wloA12 LYS 7 HB3 0.04 -0.04 0.09 -0.04 1.79 1.84 1wloA12 LYS 7 HG2 0.09 -0.03 -0.03 -0.04 1.46 1.45 1wloA12 LYS 7 HG3 0.12 -0.09 0.11 -0.04 1.46 1.55 1wloA12 LYS 7 HD2 0.20 -0.00 0.04 -0.04 1.69 1.88 1wloA12 LYS 7 HD3 0.10 0.08 0.00 -0.04 1.68 1.82 1wloA12 LYS 7 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.05 1wloA12 LYS 7 HE3 0.25 -0.01 0.00 -0.04 2.99 3.20 1wloA12 GLN 8 H -0.00 0.91 -0.63 -0.55 8.47 8.21 1wloA12 GLN 8 HA 0.03 -0.03 0.34 -0.75 4.36 3.95 1wloA12 GLN 8 HB2 -0.00 0.18 -0.11 -0.04 2.15 2.18 1wloA12 GLN 8 HB3 0.01 0.02 -0.10 -0.04 2.02 1.90 1wloA12 GLN 8 HG2 0.02 -0.05 -0.05 -0.04 2.40 2.28 1wloA12 GLN 8 HG3 0.01 -0.06 -0.15 -0.04 2.39 2.14 1wloA12 GLN 8 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.86 1wloA12 GLN 8 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1wloA12 ALA 9 H -0.01 0.44 -0.06 -0.55 8.40 8.22 1wloA12 ALA 9 HA 0.11 -0.02 0.39 -0.75 4.34 4.06 1wloA12 ALA 9 HB3 0.06 0.05 0.10 -0.04 1.41 1.58 1wloA12 LEU 10 H -0.10 0.53 -0.15 -0.55 8.37 8.09 1wloA12 LEU 10 HA -0.24 0.00 0.36 -0.75 4.35 3.72 1wloA12 LEU 10 HB2 -0.66 0.03 0.07 -0.04 1.64 1.04 1wloA12 LEU 10 HB3 -3.06 -0.00 -0.00 -0.04 1.64 -1.47 1wloA12 LEU 10 HG -0.08 0.04 -0.09 -0.04 1.64 1.47 1wloA12 LEU 10 HD13 0.13 0.02 -0.15 -0.04 0.93 0.89 1wloA12 LEU 10 HD23 -0.15 -0.04 -0.05 -0.04 0.89 0.62 1wloA12 GLU 11 H -0.10 0.90 -0.08 -0.55 8.60 8.76 1wloA12 GLU 11 HA 0.30 -0.03 0.37 -0.75 4.29 4.17 1wloA12 GLU 11 HB2 0.07 0.17 0.23 -0.04 2.09 2.51 1wloA12 GLU 11 HB3 0.11 -0.08 -0.03 -0.04 1.99 1.94 1wloA12 GLU 11 HG2 0.32 -0.07 0.02 -0.04 2.34 2.57 1wloA12 GLU 11 HG3 0.16 0.08 0.06 -0.04 2.34 2.60 1wloA12 LEU 12 H 0.08 1.11 0.03 -0.55 8.37 9.05 1wloA12 LEU 12 HA 0.08 -0.04 0.37 -0.75 4.35 4.01 1wloA12 LEU 12 HB2 0.07 -0.05 0.07 -0.04 1.64 1.69 1wloA12 LEU 12 HB3 0.12 0.09 0.17 -0.04 1.64 1.98 1wloA12 LEU 12 HG 0.13 -0.01 -0.25 -0.04 1.64 1.47 1wloA12 LEU 12 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.91 1wloA12 LEU 12 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 1wloA12 PHE 13 H 0.25 1.05 -0.08 -0.55 8.34 9.01 1wloA12 PHE 13 HA 0.04 -0.09 0.38 -0.75 4.62 4.20 1wloA12 PHE 13 HB2 0.04 0.10 0.11 -0.04 3.15 3.35 1wloA12 PHE 13 HB3 0.06 0.13 0.23 -0.04 3.06 3.44 1wloA12 PHE 13 HD2 0.02 0.06 -0.03 -0.04 7.28 7.29 1wloA12 PHE 13 HE2 -0.02 0.11 -0.01 -0.04 7.38 7.42 1wloA12 PHE 13 HZ -0.15 -0.05 0.00 -0.04 7.32 7.08 1wloA12 LYS 14 H 0.33 0.74 0.02 -0.55 8.42 8.96 1wloA12 LYS 14 HA 0.04 -0.02 0.31 -0.75 4.32 3.90 1wloA12 LYS 14 HB2 0.43 -0.16 0.11 -0.04 1.87 2.20 1wloA12 LYS 14 HB3 0.39 0.11 0.12 -0.04 1.79 2.37 1wloA12 LYS 14 HG2 0.08 0.04 -0.07 -0.04 1.46 1.47 1wloA12 LYS 14 HG3 0.07 -0.08 0.10 -0.04 1.46 1.50 1wloA12 LYS 14 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 1wloA12 LYS 14 HD3 0.05 0.00 -0.06 -0.04 1.68 1.64 1wloA12 LYS 14 HE2 0.08 0.06 -0.06 -0.04 2.99 3.02 1wloA12 LYS 14 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1wloA12 SER 15 H 0.10 0.23 -0.86 -0.55 8.46 7.39 1wloA12 SER 15 HA 0.04 -0.01 0.64 -0.75 4.49 4.40 1wloA12 SER 15 HB2 0.07 -0.03 0.02 -0.04 3.95 3.97 1wloA12 SER 15 HB3 0.06 0.10 0.20 -0.04 3.93 4.25 1wloA12 LEU 16 H -0.01 0.48 0.07 -0.55 8.37 8.37 1wloA12 LEU 16 HA -0.01 -0.02 0.50 -0.75 4.35 4.06 1wloA12 LEU 16 HB2 -0.08 0.14 0.18 -0.04 1.64 1.84 1wloA12 LEU 16 HB3 -0.05 -0.14 0.04 -0.04 1.64 1.45 1wloA12 LEU 16 HG 0.05 0.17 -0.04 -0.04 1.64 1.77 1wloA12 LEU 16 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.85 1wloA12 LEU 16 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1wloA12 PRO 17 HA -0.04 0.17 0.58 -0.51 4.44 4.64 1wloA12 PRO 17 HB2 -0.02 -0.13 0.02 -0.04 2.28 2.10 1wloA12 PRO 17 HB3 -0.02 0.10 0.12 -0.04 2.02 2.18 1wloA12 PRO 17 HG2 -0.02 -0.07 0.12 -0.04 2.03 2.02 1wloA12 PRO 17 HG3 -0.01 0.09 0.10 -0.04 2.03 2.18 1wloA12 PRO 17 HD2 -0.02 0.04 0.22 -0.04 3.68 3.87 1wloA12 PRO 17 HD3 -0.01 0.22 0.24 -0.04 3.65 4.06 1wloA12 LYS 18 H -0.03 0.21 0.18 -0.55 8.42 8.22 1wloA12 LYS 18 HA 0.03 0.16 0.33 -0.75 4.32 4.09 1wloA12 LYS 18 HB2 -0.03 0.07 0.18 -0.04 1.87 2.05 1wloA12 LYS 18 HB3 -0.00 -0.12 0.15 -0.04 1.79 1.78 1wloA12 LYS 18 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 1wloA12 LYS 18 HG3 -0.05 0.07 0.01 -0.04 1.46 1.45 1wloA12 LYS 18 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 1wloA12 LYS 18 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.51 1wloA12 LYS 18 HE2 -0.16 0.05 0.01 -0.04 2.99 2.86 1wloA12 LYS 18 HE3 -0.11 -0.01 0.02 -0.04 2.99 2.85 1wloA12 GLU 19 H 0.01 0.10 -0.08 -0.55 8.60 8.08 1wloA12 GLU 19 HA 0.03 0.05 0.31 -0.75 4.29 3.92 1wloA12 GLU 19 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 1wloA12 GLU 19 HB3 0.00 -0.01 0.10 -0.04 1.99 2.03 1wloA12 GLU 19 HG2 -0.01 -0.14 -0.07 -0.04 2.34 2.08 1wloA12 GLU 19 HG3 -0.01 0.09 -0.32 -0.04 2.34 2.06 1wloA12 LEU 20 H -0.02 0.16 -0.51 -0.55 8.37 7.45 1wloA12 LEU 20 HA -0.03 -0.01 0.57 -0.75 4.35 4.13 1wloA12 LEU 20 HB2 -0.03 0.17 0.21 -0.04 1.64 1.94 1wloA12 LEU 20 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.57 1wloA12 LEU 20 HG -0.01 -0.07 0.02 -0.04 1.64 1.54 1wloA12 LEU 20 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1wloA12 LEU 20 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1wloA12 ARG 21 H -0.10 0.83 0.06 -0.55 8.46 8.71 1wloA12 ARG 21 HA -0.25 -0.04 0.28 -0.75 4.34 3.58 1wloA12 ARG 21 HB2 0.08 0.06 0.10 -0.04 1.90 2.09 1wloA12 ARG 21 HB3 -0.43 -0.03 -0.03 -0.04 1.80 1.26 1wloA12 ARG 21 HG2 -0.82 0.04 -0.06 -0.04 1.67 0.80 1wloA12 ARG 21 HG3 -0.24 -0.03 -0.63 -0.04 1.67 0.73 1wloA12 ARG 21 HD2 -0.09 -0.11 -0.05 -0.04 3.22 2.92 1wloA12 ARG 21 HD3 -0.68 0.04 -0.19 -0.04 3.22 2.35 1wloA12 SER 22 H -0.12 0.41 -0.76 -0.55 8.46 7.45 1wloA12 SER 22 HA -0.69 0.00 0.36 -0.75 4.49 3.40 1wloA12 SER 22 HB2 -0.03 0.12 0.07 -0.04 3.95 4.07 1wloA12 SER 22 HB3 -0.08 -0.01 0.04 -0.04 3.93 3.84 1wloA12 GLN 23 H -0.08 0.37 0.13 -0.55 8.47 8.34 1wloA12 GLN 23 HA -0.06 0.02 0.47 -0.75 4.36 4.03 1wloA12 GLN 23 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.15 1wloA12 GLN 23 HB3 -0.03 0.02 0.20 -0.04 2.02 2.17 1wloA12 GLN 23 HG2 -0.02 0.16 0.12 -0.04 2.40 2.62 1wloA12 GLN 23 HG3 0.00 -0.05 -0.33 -0.04 2.39 1.98 1wloA12 GLN 23 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 1wloA12 GLN 23 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1wloA12 VAL 24 H -0.05 0.63 -0.20 -0.55 8.24 8.07 1wloA12 VAL 24 HA 0.06 -0.02 0.32 -0.75 4.13 3.74 1wloA12 VAL 24 HB 0.11 0.18 0.12 -0.04 2.12 2.49 1wloA12 VAL 24 HG13 0.11 -0.00 -0.11 -0.04 0.97 0.92 1wloA12 VAL 24 HG23 0.03 0.01 -0.16 -0.04 0.95 0.79 1wloA12 LEU 25 H -0.11 0.65 -0.07 -0.55 8.37 8.29 1wloA12 LEU 25 HA -0.47 -0.01 0.31 -0.75 4.35 3.44 1wloA12 LEU 25 HB2 -0.30 0.17 0.12 -0.04 1.64 1.59 1wloA12 LEU 25 HB3 -0.14 -0.10 0.03 -0.04 1.64 1.39 1wloA12 LEU 25 HG -0.11 0.30 0.11 -0.04 1.64 1.90 1wloA12 LEU 25 HD13 -0.63 -0.03 -0.00 -0.04 0.93 0.23 1wloA12 LEU 25 HD23 -0.74 -0.03 -0.02 -0.04 0.89 0.06 1wloA12 LEU 26 H -0.09 0.29 -0.54 -0.55 8.37 7.47 1wloA12 LEU 26 HA -0.02 -0.01 0.51 -0.75 4.35 4.07 1wloA12 LEU 26 HB2 -0.04 0.13 0.27 -0.04 1.64 1.96 1wloA12 LEU 26 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 1wloA12 LEU 26 HG -0.05 -0.05 0.02 -0.04 1.64 1.53 1wloA12 LEU 26 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.89 1wloA12 LEU 26 HD23 -0.10 0.03 -0.01 -0.04 0.89 0.78 1wloA12 GLU 27 H 0.03 0.89 0.19 -0.55 8.60 9.16 1wloA12 GLU 27 HA 0.05 -0.05 0.34 -0.75 4.29 3.88 1wloA12 GLU 27 HB2 0.18 0.09 0.16 -0.04 2.09 2.48 1wloA12 GLU 27 HB3 0.09 -0.05 -0.01 -0.04 1.99 1.98 1wloA12 GLU 27 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1wloA12 GLU 27 HG3 0.05 -0.07 -0.27 -0.04 2.34 2.01 1wloA12 TYR 28 H 0.36 0.67 -0.20 -0.55 8.29 8.56 1wloA12 TYR 28 HA -0.03 0.01 0.26 -0.75 4.56 4.05 1wloA12 TYR 28 HB2 -0.03 0.28 0.11 -0.04 3.06 3.38 1wloA12 TYR 28 HB3 -0.07 -0.02 -0.09 -0.04 2.98 2.77 1wloA12 TYR 28 HD2 -0.05 0.01 -0.10 -0.04 7.15 6.96 1wloA12 TYR 28 HE2 -0.04 -0.04 -0.07 -0.04 6.85 6.66 1wloA12 ALA 29 H 0.10 0.39 -0.22 -0.55 8.40 8.12 1wloA12 ALA 29 HA -0.01 -0.02 0.14 -0.75 4.34 3.69 1wloA12 ALA 29 HB3 -0.00 -0.00 -0.07 -0.04 1.41 1.29 1wloA12 ALA 30 H 0.04 0.43 -0.41 -0.55 8.40 7.90 1wloA12 ALA 30 HA 0.01 -0.02 0.44 -0.75 4.34 4.01 1wloA12 ALA 30 HB3 0.02 -0.03 0.09 -0.04 1.41 1.45 1wloA12 LYS 31 H 0.00 0.55 -0.38 -0.55 8.42 8.04 1wloA12 LYS 31 HA -0.02 0.07 0.72 -0.75 4.32 4.33 1wloA12 LYS 31 HB2 -0.08 0.07 0.14 -0.04 1.87 1.96 1wloA12 LYS 31 HB3 -0.07 -0.07 0.17 -0.04 1.79 1.78 1wloA12 LYS 31 HG2 -0.04 -0.08 -0.03 -0.04 1.46 1.27 1wloA12 LYS 31 HG3 -0.01 0.01 -0.18 -0.04 1.46 1.23 1wloA12 LYS 31 HD2 0.02 -0.01 -0.16 -0.04 1.69 1.49 1wloA12 LYS 31 HD3 -0.00 0.07 -0.36 -0.04 1.68 1.35 1wloA12 LYS 31 HE2 0.04 -0.08 -0.14 -0.04 2.99 2.77 1wloA12 LYS 31 HE3 -0.05 0.00 -0.10 -0.04 2.99 2.80 1wloA12 VAL 32 H -0.00 0.32 -0.74 -0.55 8.24 7.27 1wloA12 VAL 32 HA 0.01 0.16 0.91 -0.75 4.13 4.45 1wloA12 VAL 32 HB -0.01 0.27 0.15 -0.04 2.12 2.49 1wloA12 VAL 32 HG13 0.05 -0.05 -0.14 -0.04 0.97 0.80 1wloA12 VAL 32 HG23 -0.08 0.02 -0.29 -0.04 0.95 0.55 1wloA12 PRO 33 HA 0.03 0.10 0.53 -0.51 4.44 4.59 1wloA12 PRO 33 HB2 0.04 0.12 0.00 -0.04 2.28 2.40 1wloA12 PRO 33 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 1wloA12 PRO 33 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 1wloA12 PRO 33 HG3 0.01 -0.00 0.01 -0.04 2.03 2.01 1wloA12 PRO 33 HD2 0.05 0.04 0.16 -0.04 3.68 3.89 1wloA12 PRO 33 HD3 0.01 0.26 -0.11 -0.04 3.65 3.77 1wloA12 PRO 34 HA 0.03 0.16 0.59 -0.51 4.44 4.71 1wloA12 PRO 34 HB2 -0.01 0.10 0.03 -0.04 2.28 2.36 1wloA12 PRO 34 HB3 -0.03 -0.02 0.13 -0.04 2.02 2.06 1wloA12 PRO 34 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 1wloA12 PRO 34 HG3 0.00 -0.00 0.10 -0.04 2.03 2.09 1wloA12 PRO 34 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 1wloA12 PRO 34 HD3 0.02 0.14 0.24 -0.04 3.65 4.01 1wloA12 PRO 35 HA 0.21 0.13 0.51 -0.51 4.44 4.78 1wloA12 PRO 35 HB2 0.07 0.07 -0.07 -0.04 2.28 2.32 1wloA12 PRO 35 HB3 0.22 -0.06 -0.02 -0.04 2.02 2.12 1wloA12 PRO 35 HG2 0.14 -0.04 -0.02 -0.04 2.03 2.06 1wloA12 PRO 35 HG3 0.20 0.04 -0.15 -0.04 2.03 2.08 1wloA12 PRO 35 HD2 -0.09 0.00 0.21 -0.04 3.68 3.76 1wloA12 PRO 35 HD3 0.02 0.30 0.35 -0.04 3.65 4.29 1wloA12 PRO 36 HA 0.03 0.18 0.50 -0.51 4.44 4.63 1wloA12 PRO 36 HB2 -0.02 -0.01 -0.15 -0.04 2.28 2.06 1wloA12 PRO 36 HB3 0.05 0.05 0.03 -0.04 2.02 2.10 1wloA12 PRO 36 HG2 -0.17 -0.01 -0.06 -0.04 2.03 1.74 1wloA12 PRO 36 HG3 0.18 0.07 0.00 -0.04 2.03 2.24 1wloA12 PRO 36 HD2 -0.09 0.05 0.13 -0.04 3.68 3.72 1wloA12 PRO 36 HD3 0.31 0.20 0.18 -0.04 3.65 4.30 1wloA12 PRO 37 HA -0.02 0.11 0.47 -0.51 4.44 4.49 1wloA12 PRO 37 HB2 -0.01 -0.00 0.23 -0.04 2.28 2.45 1wloA12 PRO 37 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1wloA12 PRO 37 HG2 -0.00 0.01 0.08 -0.04 2.03 2.07 1wloA12 PRO 37 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1wloA12 PRO 37 HD2 0.00 0.08 0.08 -0.04 3.68 3.80 1wloA12 PRO 37 HD3 0.01 0.20 0.19 -0.04 3.65 4.02 1wloA12 GLY 38 H -0.08 0.62 -0.19 -0.55 8.43 8.23 1wloA12 GLY 38 HA2 -0.07 0.03 0.28 -0.51 4.01 3.74 1wloA12 GLY 38 HA3 -0.06 0.04 0.32 -0.51 4.01 3.79 1wloA12 VAL 39 H -0.13 0.28 0.15 -0.55 8.24 7.98 1wloA12 VAL 39 HA -0.27 0.12 0.74 -0.75 4.13 3.96 1wloA12 VAL 39 HB -0.33 0.06 -0.01 -0.04 2.12 1.80 1wloA12 VAL 39 HG13 -0.69 -0.01 -0.17 -0.04 0.97 0.06 1wloA12 VAL 39 HG23 -0.40 -0.00 -0.26 -0.04 0.95 0.25 1wloA12 GLU 40 H -0.37 0.18 0.08 -0.55 8.60 7.94 1wloA12 GLU 40 HA -0.19 0.13 0.82 -0.75 4.29 4.30 1wloA12 GLU 40 HB2 -0.14 -0.01 -0.00 -0.04 2.09 1.90 1wloA12 GLU 40 HB3 -0.20 -0.01 0.11 -0.04 1.99 1.85 1wloA12 GLU 40 HG2 -0.10 -0.02 -0.26 -0.04 2.34 1.92 1wloA12 GLU 40 HG3 -0.12 0.11 -0.14 -0.04 2.34 2.15 1wloA12 LEU 41 H -0.15 0.16 0.12 -0.55 8.37 7.96 1wloA12 LEU 41 HA 0.01 0.26 0.75 -0.75 4.35 4.61 1wloA12 LEU 41 HB2 0.01 -0.04 -0.14 -0.04 1.64 1.42 1wloA12 LEU 41 HB3 0.13 -0.05 -0.49 -0.04 1.64 1.20 1wloA12 LEU 41 HG -0.05 0.01 -0.60 -0.04 1.64 0.97 1wloA12 LEU 41 HD13 0.03 0.02 -0.21 -0.04 0.93 0.73 1wloA12 LEU 41 HD23 0.17 0.04 -0.48 -0.04 0.89 0.59 1wloA12 GLU 42 H 0.07 0.68 0.27 -0.55 8.60 9.08 1wloA12 GLU 42 HA 0.09 0.13 1.01 -0.75 4.29 4.77 1wloA12 GLU 42 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 1wloA12 GLU 42 HB3 0.03 0.01 0.09 -0.04 1.99 2.07 1wloA12 GLU 42 HG2 0.01 -0.00 0.03 -0.04 2.34 2.34 1wloA12 GLU 42 HG3 0.03 -0.04 0.12 -0.04 2.34 2.41 1wloA12 ARG 43 H 0.24 0.12 0.15 -0.55 8.46 8.42 1wloA12 ARG 43 HA -0.04 0.14 0.25 -0.75 4.34 3.94 1wloA12 ARG 43 HB2 0.32 0.01 -0.01 -0.04 1.90 2.18 1wloA12 ARG 43 HB3 0.23 -0.04 0.07 -0.04 1.80 2.03 1wloA12 ARG 43 HG2 0.22 -0.12 -0.40 -0.04 1.67 1.33 1wloA12 ARG 43 HG3 -0.14 -0.02 -0.05 -0.04 1.67 1.42 1wloA12 ARG 43 HD2 -0.10 0.33 -0.12 -0.04 3.22 3.29 1wloA12 ARG 43 HD3 -0.16 -0.10 -0.05 -0.04 3.22 2.87 1wloA12 VAL 44 H -0.10 0.52 0.26 -0.55 8.24 8.37 1wloA12 VAL 44 HA 0.03 0.15 0.90 -0.75 4.13 4.45 1wloA12 VAL 44 HB 0.03 0.02 0.26 -0.04 2.12 2.40 1wloA12 VAL 44 HG13 0.07 -0.06 -0.02 -0.04 0.97 0.91 1wloA12 VAL 44 HG23 -0.23 0.03 0.00 -0.04 0.95 0.71 1wloA12 HIS 45 H 0.18 0.35 0.08 -0.55 8.41 8.48 1wloA12 HIS 45 HA -0.00 0.14 0.41 -0.75 4.63 4.42 1wloA12 HIS 45 HB2 0.01 0.03 0.13 -0.04 3.26 3.39 1wloA12 HIS 45 HB3 0.01 0.03 -0.00 -0.04 3.20 3.19 1wloA12 HIS 45 HD2 0.01 -0.00 0.02 -0.04 6.97 6.95 1wloA12 HIS 45 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.72 1wloA12 GLU 46 H 0.08 0.07 -0.33 -0.55 8.60 7.88 1wloA12 GLU 46 HA 0.05 0.09 0.36 -0.75 4.29 4.03 1wloA12 GLU 46 HB2 0.05 -0.05 0.11 -0.04 2.09 2.16 1wloA12 GLU 46 HB3 0.04 0.15 0.06 -0.04 1.99 2.20 1wloA12 GLU 46 HG2 0.03 0.16 0.13 -0.04 2.34 2.62 1wloA12 GLU 46 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 1wloA12 CYS 47 H 0.04 0.39 -0.34 -0.55 8.50 8.05 1wloA12 CYS 47 HA -0.00 0.14 0.83 -0.75 4.58 4.79 1wloA12 CYS 47 HB2 0.11 0.05 -0.03 -0.04 2.97 3.06 1wloA12 CYS 47 HB3 0.08 0.00 -0.05 -0.04 2.97 2.97 1wloA12 GLN 48 H -0.02 0.11 -0.20 -0.55 8.47 7.82 1wloA12 GLN 48 HA -0.17 -0.00 0.41 -0.75 4.36 3.84 1wloA12 GLN 48 HB2 -0.05 0.01 0.30 -0.04 2.15 2.37 1wloA12 GLN 48 HB3 -0.09 -0.07 0.04 -0.04 2.02 1.87 1wloA12 GLN 48 HG2 -0.04 0.22 -0.40 -0.04 2.40 2.14 1wloA12 GLN 48 HG3 -0.03 0.10 -0.66 -0.04 2.39 1.76 1wloA12 GLN 48 HE21 -0.03 0.11 -0.04 -0.04 6.97 6.97 1wloA12 GLN 48 HE22 -0.02 -0.06 -0.03 -0.04 7.69 7.53 1wloA12 THR 49 H -0.03 0.58 -0.18 -0.55 8.28 8.09 1wloA12 THR 49 HA -0.04 0.05 0.32 -0.75 4.39 3.96 1wloA12 THR 49 HB -0.03 -0.04 0.03 -0.04 4.32 4.24 1wloA12 THR 49 HG23 -0.03 0.03 0.08 -0.04 1.22 1.26 1wloA12 PRO 50 HA -0.38 0.16 0.50 -0.51 4.44 4.21 1wloA12 PRO 50 HB2 0.09 0.01 0.28 -0.04 2.28 2.63 1wloA12 PRO 50 HB3 0.07 0.06 0.14 -0.04 2.02 2.25 1wloA12 PRO 50 HG2 0.05 -0.13 0.17 -0.04 2.03 2.09 1wloA12 PRO 50 HG3 0.04 0.07 0.13 -0.04 2.03 2.23 1wloA12 PRO 50 HD2 -0.02 0.02 0.14 -0.04 3.68 3.78 1wloA12 PRO 50 HD3 -0.02 0.14 0.20 -0.04 3.65 3.93 1wloA12 PHE 51 H -0.19 0.67 -0.09 -0.55 8.34 8.18 1wloA12 PHE 51 HA -0.17 0.33 0.98 -0.75 4.62 5.01 1wloA12 PHE 51 HB2 -0.07 -0.09 -0.16 -0.04 3.15 2.78 1wloA12 PHE 51 HB3 -0.09 -0.01 0.12 -0.04 3.06 3.04 1wloA12 PHE 51 HD2 0.07 0.06 -0.06 -0.04 7.28 7.31 1wloA12 PHE 51 HE2 0.29 -0.01 -0.08 -0.04 7.38 7.54 1wloA12 PHE 51 HZ 0.19 -0.03 -0.06 -0.04 7.32 7.38 1wloA12 PHE 52 H 0.17 0.67 0.24 -0.55 8.34 8.86 1wloA12 PHE 52 HA -0.08 0.29 0.64 -0.75 4.62 4.73 1wloA12 PHE 52 HB2 0.05 -0.01 -0.04 -0.04 3.15 3.12 1wloA12 PHE 52 HB3 -0.03 -0.04 -0.47 -0.04 3.06 2.48 1wloA12 PHE 52 HD2 0.01 0.05 -0.09 -0.04 7.28 7.21 1wloA12 PHE 52 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 1wloA12 PHE 52 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.22 1wloA12 VAL 53 H -0.05 0.60 0.29 -0.55 8.24 8.53 1wloA12 VAL 53 HA -0.10 0.45 1.11 -0.75 4.13 4.83 1wloA12 VAL 53 HB -0.33 -0.01 0.09 -0.04 2.12 1.82 1wloA12 VAL 53 HG13 -0.43 0.02 -0.22 -0.04 0.97 0.30 1wloA12 VAL 53 HG23 -0.15 0.01 -0.01 -0.04 0.95 0.76 1wloA12 HIS 54 H -0.12 0.46 0.27 -0.55 8.41 8.47 1wloA12 HIS 54 HA -0.05 0.07 0.80 -0.75 4.63 4.70 1wloA12 HIS 54 HB2 -0.04 0.03 -0.07 -0.04 3.26 3.14 1wloA12 HIS 54 HB3 0.02 -0.04 -0.02 -0.04 3.20 3.12 1wloA12 HIS 54 HD2 -0.09 -0.02 -0.17 -0.04 6.97 6.65 1wloA12 HIS 54 HE1 -0.04 -0.03 0.00 -0.04 7.75 7.64 1wloA12 ALA 55 H -0.26 0.19 0.17 -0.55 8.40 7.95 1wloA12 ALA 55 HA -0.19 0.23 0.97 -0.75 4.34 4.59 1wloA12 ALA 55 HB3 -0.14 -0.02 0.04 -0.04 1.41 1.26 1wloA12 ASP 56 H -0.13 0.34 0.26 -0.55 8.40 8.32 1wloA12 ASP 56 HA -0.11 0.17 0.62 -0.75 4.63 4.55 1wloA12 ASP 56 HB2 0.01 0.05 -0.12 -0.04 2.71 2.60 1wloA12 ASP 56 HB3 0.03 -0.01 -0.04 -0.04 2.70 2.64 1wloA12 VAL 57 H -0.02 0.29 0.16 -0.55 8.24 8.13 1wloA12 VAL 57 HA -0.02 0.25 1.11 -0.75 4.13 4.72 1wloA12 VAL 57 HB -0.03 -0.04 -0.22 -0.04 2.12 1.79 1wloA12 VAL 57 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.83 1wloA12 VAL 57 HG23 -0.02 -0.01 -0.42 -0.04 0.95 0.46 1wloA12 GLU 58 H 0.00 0.44 0.18 -0.55 8.60 8.68 1wloA12 GLU 58 HA 0.01 0.20 1.06 -0.75 4.29 4.80 1wloA12 GLU 58 HB2 0.03 0.01 0.09 -0.04 2.09 2.19 1wloA12 GLU 58 HB3 0.02 -0.00 0.03 -0.04 1.99 1.99 1wloA12 GLU 58 HG2 0.03 0.08 -0.07 -0.04 2.34 2.34 1wloA12 GLU 58 HG3 0.05 0.01 -0.06 -0.04 2.34 2.30 1wloA12 GLY 59 H 0.00 0.25 0.08 -0.55 8.43 8.21 1wloA12 GLY 59 HA2 -0.00 0.03 0.40 -0.51 4.01 3.93 1wloA12 GLY 59 HA3 -0.00 0.10 0.65 -0.51 4.01 4.26 1wloA12 GLY 60 H -0.01 0.28 0.11 -0.55 8.43 8.27 1wloA12 GLY 60 HA2 -0.01 0.13 0.51 -0.51 4.01 4.12 1wloA12 GLY 60 HA3 -0.01 0.01 0.32 -0.51 4.01 3.81 1wloA12 LYS 61 H -0.01 0.20 -0.01 -0.55 8.42 8.04 1wloA12 LYS 61 HA -0.03 0.26 0.72 -0.75 4.32 4.51 1wloA12 LYS 61 HB2 -0.03 0.33 0.21 -0.04 1.87 2.35 1wloA12 LYS 61 HB3 -0.02 -0.09 -0.11 -0.04 1.79 1.53 1wloA12 LYS 61 HG2 -0.01 -0.00 0.08 -0.04 1.46 1.49 1wloA12 LYS 61 HG3 -0.03 0.09 -0.29 -0.04 1.46 1.19 1wloA12 LYS 61 HD2 -0.02 0.03 0.05 -0.04 1.69 1.71 1wloA12 LYS 61 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1wloA12 LYS 61 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1wloA12 LYS 61 HE3 -0.04 0.06 0.03 -0.04 2.99 3.01 1wloA12 VAL 62 H -0.04 0.66 0.04 -0.55 8.24 8.35 1wloA12 VAL 62 HA -0.05 0.14 0.96 -0.75 4.13 4.43 1wloA12 VAL 62 HB -0.07 0.06 0.02 -0.04 2.12 2.10 1wloA12 VAL 62 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.72 1wloA12 VAL 62 HG23 -0.05 -0.07 -0.48 -0.04 0.95 0.31 1wloA12 ARG 63 H -0.07 1.13 0.41 -0.55 8.46 9.38 1wloA12 ARG 63 HA -0.21 0.13 1.10 -0.75 4.34 4.61 1wloA12 ARG 63 HB2 0.12 -0.05 0.07 -0.04 1.90 2.00 1wloA12 ARG 63 HB3 -0.24 0.07 -0.03 -0.04 1.80 1.55 1wloA12 ARG 63 HG2 -0.01 -0.06 -0.35 -0.04 1.67 1.21 1wloA12 ARG 63 HG3 0.10 -0.03 -0.09 -0.04 1.67 1.61 1wloA12 ARG 63 HD2 -0.14 0.05 0.04 -0.04 3.22 3.13 1wloA12 ARG 63 HD3 -0.05 0.04 -0.07 -0.04 3.22 3.10 1wloA12 LEU 64 H -0.28 0.10 0.12 -0.55 8.37 7.77 1wloA12 LEU 64 HA -0.30 0.12 0.68 -0.75 4.35 4.10 1wloA12 LEU 64 HB2 -0.11 -0.04 0.13 -0.04 1.64 1.58 1wloA12 LEU 64 HB3 -0.05 0.05 -0.07 -0.04 1.64 1.53 1wloA12 LEU 64 HG -0.11 -0.02 -0.22 -0.04 1.64 1.25 1wloA12 LEU 64 HD13 0.09 -0.02 -0.26 -0.04 0.93 0.70 1wloA12 LEU 64 HD23 -0.26 0.01 -0.10 -0.04 0.89 0.51 1wloA12 TYR 65 H -0.38 0.19 0.21 -0.55 8.29 7.76 1wloA12 TYR 65 HA -0.03 0.19 0.81 -0.75 4.56 4.78 1wloA12 TYR 65 HB2 0.00 0.04 0.19 -0.04 3.06 3.24 1wloA12 TYR 65 HB3 0.03 -0.02 -0.09 -0.04 2.98 2.86 1wloA12 TYR 65 HD2 0.07 0.10 -0.04 -0.04 7.15 7.24 1wloA12 TYR 65 HE2 0.04 -0.04 -0.07 -0.04 6.85 6.74 1wloA12 PHE 66 H 0.28 0.34 0.11 -0.55 8.34 8.53 1wloA12 PHE 66 HA 0.22 0.26 1.11 -0.75 4.62 5.45 1wloA12 PHE 66 HB2 0.17 0.12 0.02 -0.04 3.15 3.42 1wloA12 PHE 66 HB3 0.38 -0.04 -0.07 -0.04 3.06 3.29 1wloA12 PHE 66 HD2 0.21 0.07 -0.12 -0.04 7.28 7.40 1wloA12 PHE 66 HE2 0.07 -0.03 -0.08 -0.04 7.38 7.29 1wloA12 PHE 66 HZ 0.00 -0.04 -0.08 -0.04 7.32 7.17 1wloA12 HIS 67 H 0.53 0.62 0.25 -0.55 8.41 9.26 1wloA12 HIS 67 HA 0.27 0.20 0.95 -0.75 4.63 5.30 1wloA12 HIS 67 HB2 0.19 0.04 -0.17 -0.04 3.26 3.28 1wloA12 HIS 67 HB3 0.46 -0.10 0.12 -0.04 3.20 3.63 1wloA12 HIS 67 HD2 -0.00 0.04 -0.05 -0.04 6.97 6.92 1wloA12 HIS 67 HE1 0.12 -0.05 -0.08 -0.04 7.75 7.70 1wloA12 VAL 68 H 0.19 0.33 0.04 -0.55 8.24 8.25 1wloA12 VAL 68 HA 0.33 0.37 0.95 -0.75 4.13 5.02 1wloA12 VAL 68 HB 0.12 0.03 -0.08 -0.04 2.12 2.15 1wloA12 VAL 68 HG13 0.11 0.03 -0.12 -0.04 0.97 0.95 1wloA12 VAL 68 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.73 1wloA12 PRO 69 HA 0.13 0.20 0.58 -0.51 4.44 4.83 1wloA12 PRO 69 HB2 0.13 0.03 0.07 -0.04 2.28 2.47 1wloA12 PRO 69 HB3 0.23 0.07 0.09 -0.04 2.02 2.37 1wloA12 PRO 69 HG2 0.17 -0.05 0.19 -0.04 2.03 2.30 1wloA12 PRO 69 HG3 0.33 0.09 0.11 -0.04 2.03 2.52 1wloA12 PRO 69 HD2 0.19 0.09 0.29 -0.04 3.68 4.20 1wloA12 PRO 69 HD3 0.52 0.28 0.15 -0.04 3.65 4.56 1wloA12 ASP 70 H 0.09 0.15 0.11 -0.55 8.40 8.21 1wloA12 ASP 70 HA 0.04 0.08 0.31 -0.75 4.63 4.30 1wloA12 ASP 70 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 1wloA12 ASP 70 HB3 0.01 -0.16 0.01 -0.04 2.70 2.53 1wloA12 GLU 71 H 0.04 -0.09 -1.10 -0.55 8.60 6.91 1wloA12 GLU 71 HA 0.01 0.09 0.13 -0.75 4.29 3.76 1wloA12 GLU 71 HB2 0.02 0.17 -0.33 -0.04 2.09 1.91 1wloA12 GLU 71 HB3 0.00 -0.09 0.25 -0.04 1.99 2.11 1wloA12 GLU 71 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 1wloA12 GLU 71 HG3 0.02 0.13 0.06 -0.04 2.34 2.51 1wloA12 ALA 72 H -0.02 -0.05 -0.27 -0.55 8.40 7.51 1wloA12 ALA 72 HA -0.02 0.22 0.34 -0.75 4.34 4.12 1wloA12 ALA 72 HB3 -0.06 -0.06 0.07 -0.04 1.41 1.32 1wloA12 PRO 73 HA -0.02 0.16 0.52 -0.51 4.44 4.60 1wloA12 PRO 73 HB2 -0.02 0.03 0.06 -0.04 2.28 2.30 1wloA12 PRO 73 HB3 -0.01 0.13 0.14 -0.04 2.02 2.23 1wloA12 PRO 73 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 1wloA12 PRO 73 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1wloA12 PRO 73 HD2 -0.02 -0.01 0.21 -0.04 3.68 3.83 1wloA12 PRO 73 HD3 -0.01 0.30 0.23 -0.04 3.65 4.13 1wloA12 THR 74 H -0.02 0.02 -0.35 -0.55 8.28 7.38 1wloA12 THR 74 HA 0.15 0.26 0.73 -0.75 4.39 4.77 1wloA12 THR 74 HB 0.07 0.01 -0.00 -0.04 4.32 4.35 1wloA12 THR 74 HG23 0.01 0.03 -0.07 -0.04 1.22 1.14 1wloA12 VAL 75 H -0.09 0.03 -0.24 -0.55 8.24 7.39 1wloA12 VAL 75 HA -0.24 0.19 0.70 -0.75 4.13 4.02 1wloA12 VAL 75 HB -0.22 -0.02 0.05 -0.04 2.12 1.89 1wloA12 VAL 75 HG13 -0.78 0.01 -0.15 -0.04 0.97 0.02 1wloA12 VAL 75 HG23 -0.12 0.00 -0.09 -0.04 0.95 0.69 1wloA12 LYS 76 H -0.14 0.60 0.01 -0.55 8.42 8.33 1wloA12 LYS 76 HA -0.26 0.05 0.42 -0.75 4.32 3.78 1wloA12 LYS 76 HB2 -0.09 0.19 -0.01 -0.04 1.87 1.92 1wloA12 LYS 76 HB3 -0.05 0.04 -0.05 -0.04 1.79 1.68 1wloA12 LYS 76 HG2 -0.06 0.09 -0.01 -0.04 1.46 1.43 1wloA12 LYS 76 HG3 -0.08 -0.10 -0.04 -0.04 1.46 1.19 1wloA12 LYS 76 HD2 -0.01 -0.13 -0.06 -0.04 1.69 1.46 1wloA12 LYS 76 HD3 -0.02 0.05 -0.09 -0.04 1.68 1.58 1wloA12 LYS 76 HE2 0.01 0.23 0.04 -0.04 2.99 3.23 1wloA12 LYS 76 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.89 1wloA12 ALA 77 H -0.02 0.12 -0.46 -0.55 8.40 7.50 1wloA12 ALA 77 HA 0.06 0.15 0.34 -0.75 4.34 4.13 1wloA12 ALA 77 HB3 0.19 0.02 -0.02 -0.04 1.41 1.56 1wloA12 PHE 78 H 0.02 0.15 -0.64 -0.55 8.34 7.31 1wloA12 PHE 78 HA -0.16 0.05 0.34 -0.75 4.62 4.09 1wloA12 PHE 78 HB2 -0.37 0.06 0.01 -0.04 3.15 2.81 1wloA12 PHE 78 HB3 -0.17 0.07 -0.01 -0.04 3.06 2.91 1wloA12 PHE 78 HD2 -0.27 0.04 -0.09 -0.04 7.28 6.93 1wloA12 PHE 78 HE2 -0.23 0.02 -0.25 -0.04 7.38 6.88 1wloA12 PHE 78 HZ -0.11 -0.01 -0.12 -0.04 7.32 7.04 1wloA12 ALA 79 H -0.14 0.31 -0.12 -0.55 8.40 7.91 1wloA12 ALA 79 HA -0.73 -0.06 0.28 -0.75 4.34 3.08 1wloA12 ALA 79 HB3 -0.52 0.02 0.05 -0.04 1.41 0.92 1wloA12 GLY 80 H -0.16 0.64 -0.46 -0.55 8.43 7.91 1wloA12 GLY 80 HA2 -0.16 0.07 0.26 -0.51 4.01 3.67 1wloA12 GLY 80 HA3 -0.05 0.10 -0.07 -0.51 4.01 3.48 1wloA12 LEU 81 H -0.01 0.40 -0.24 -0.55 8.37 7.97 1wloA12 LEU 81 HA 0.12 0.01 0.40 -0.75 4.35 4.13 1wloA12 LEU 81 HB2 0.14 -0.03 0.06 -0.04 1.64 1.76 1wloA12 LEU 81 HB3 -0.14 0.08 0.24 -0.04 1.64 1.78 1wloA12 LEU 81 HG -0.07 0.01 -0.33 -0.04 1.64 1.21 1wloA12 LEU 81 HD13 0.19 -0.01 -0.05 -0.04 0.93 1.01 1wloA12 LEU 81 HD23 -0.16 -0.03 -0.09 -0.04 0.89 0.57 1wloA12 LEU 82 H -0.22 0.53 -0.26 -0.55 8.37 7.88 1wloA12 LEU 82 HA -0.18 0.05 0.37 -0.75 4.35 3.84 1wloA12 LEU 82 HB2 0.04 0.17 0.10 -0.04 1.64 1.91 1wloA12 LEU 82 HB3 0.11 -0.06 -0.09 -0.04 1.64 1.56 1wloA12 LEU 82 HG 0.06 -0.06 -0.12 -0.04 1.64 1.47 1wloA12 LEU 82 HD13 -0.29 -0.01 -0.11 -0.04 0.93 0.48 1wloA12 LEU 82 HD23 -0.64 -0.05 -0.32 -0.04 0.89 -0.17 1wloA12 ARG 83 H -0.05 0.65 0.03 -0.55 8.46 8.54 1wloA12 ARG 83 HA 0.03 -0.20 0.39 -0.75 4.34 3.81 1wloA12 ARG 83 HB2 0.24 -0.08 0.07 -0.04 1.90 2.09 1wloA12 ARG 83 HB3 -0.02 0.16 0.09 -0.04 1.80 1.98 1wloA12 ARG 83 HG2 -0.04 0.07 -0.18 -0.04 1.67 1.48 1wloA12 ARG 83 HG3 -0.00 -0.16 0.12 -0.04 1.67 1.59 1wloA12 ARG 83 HD2 0.07 -0.04 0.02 -0.04 3.22 3.23 1wloA12 ARG 83 HD3 -0.01 0.22 0.07 -0.04 3.22 3.46 1wloA12 GLU 84 H -0.13 0.37 -0.66 -0.55 8.60 7.64 1wloA12 GLU 84 HA -0.20 -0.00 0.36 -0.75 4.29 3.69 1wloA12 GLU 84 HB2 -0.18 0.12 0.21 -0.04 2.09 2.19 1wloA12 GLU 84 HB3 -0.19 -0.07 0.01 -0.04 1.99 1.71 1wloA12 GLU 84 HG2 -0.60 0.16 -0.01 -0.04 2.34 1.84 1wloA12 GLU 84 HG3 -1.44 -0.14 -0.07 -0.04 2.34 0.66 1wloA12 GLY 85 H -0.09 0.38 -0.47 -0.55 8.43 7.70 1wloA12 GLY 85 HA2 -0.06 0.11 0.50 -0.51 4.01 4.05 1wloA12 GLY 85 HA3 -0.06 -0.13 -0.37 -0.51 4.01 2.94 1wloA12 LEU 86 H -0.06 0.22 -0.08 -0.55 8.37 7.90 1wloA12 LEU 86 HA -0.07 0.03 0.54 -0.75 4.35 4.10 1wloA12 LEU 86 HB2 -0.05 0.03 -0.17 -0.04 1.64 1.41 1wloA12 LEU 86 HB3 -0.08 -0.13 -0.05 -0.04 1.64 1.34 1wloA12 LEU 86 HG -0.13 -0.00 -0.68 -0.04 1.64 0.79 1wloA12 LEU 86 HD13 -0.19 -0.08 -0.06 -0.04 0.93 0.56 1wloA12 LEU 86 HD23 -0.15 -0.06 0.16 -0.04 0.89 0.80 1wloA12 GLU 87 H -0.04 0.24 0.19 -0.55 8.60 8.43 1wloA12 GLU 87 HA -0.08 -0.04 0.44 -0.75 4.29 3.85 1wloA12 GLU 87 HB2 -0.04 -0.05 0.20 -0.04 2.09 2.16 1wloA12 GLU 87 HB3 -0.05 0.21 0.25 -0.04 1.99 2.36 1wloA12 GLU 87 HG2 -0.10 0.01 0.07 -0.04 2.34 2.28 1wloA12 GLU 87 HG3 -0.10 0.05 0.09 -0.04 2.34 2.34 1wloA12 GLY 88 H -0.08 0.52 0.35 -0.55 8.43 8.69 1wloA12 GLY 88 HA2 -0.05 0.02 0.49 -0.51 4.01 3.96 1wloA12 GLY 88 HA3 -0.04 0.11 0.69 -0.51 4.01 4.25 1wloA12 GLU 89 H -0.05 0.41 -0.61 -0.55 8.60 7.80 1wloA12 GLU 89 HA -0.03 0.07 0.47 -0.75 4.29 4.04 1wloA12 GLU 89 HB2 -0.05 0.20 0.06 -0.04 2.09 2.26 1wloA12 GLU 89 HB3 -0.04 -0.15 0.13 -0.04 1.99 1.89 1wloA12 GLU 89 HG2 -0.05 0.10 -0.36 -0.04 2.34 1.99 1wloA12 GLU 89 HG3 -0.05 0.01 -0.28 -0.04 2.34 1.98 1wloA12 SER 90 H -0.03 0.06 0.20 -0.55 8.46 8.15 1wloA12 SER 90 HA -0.03 0.27 0.54 -0.75 4.49 4.51 1wloA12 SER 90 HB2 -0.02 -0.25 0.11 -0.04 3.95 3.75 1wloA12 SER 90 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 1wloA12 PRO 91 HA -0.04 0.12 0.43 -0.51 4.44 4.44 1wloA12 PRO 91 HB2 -0.03 0.05 -0.07 -0.04 2.28 2.19 1wloA12 PRO 91 HB3 -0.04 0.04 -0.04 -0.04 2.02 1.93 1wloA12 PRO 91 HG2 -0.02 0.09 -0.07 -0.04 2.03 1.99 1wloA12 PRO 91 HG3 -0.03 0.09 -0.13 -0.04 2.03 1.92 1wloA12 PRO 91 HD2 -0.02 0.10 0.12 -0.04 3.68 3.84 1wloA12 PRO 91 HD3 -0.03 0.20 -0.01 -0.04 3.65 3.78 1wloA12 GLU 92 H -0.02 0.05 -0.35 -0.55 8.60 7.73 1wloA12 GLU 92 HA -0.02 0.21 0.64 -0.75 4.29 4.36 1wloA12 GLU 92 HB2 -0.01 -0.01 -0.00 -0.04 2.09 2.03 1wloA12 GLU 92 HB3 -0.01 0.07 0.01 -0.04 1.99 2.03 1wloA12 GLU 92 HG2 -0.02 -0.08 -0.14 -0.04 2.34 2.06 1wloA12 GLU 92 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 1wloA12 ALA 93 H -0.03 -0.00 -0.16 -0.55 8.40 7.66 1wloA12 ALA 93 HA -0.02 0.30 0.56 -0.75 4.34 4.43 1wloA12 ALA 93 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 1wloA12 VAL 94 H -0.04 0.25 -0.20 -0.55 8.24 7.70 1wloA12 VAL 94 HA -0.08 0.12 0.45 -0.75 4.13 3.87 1wloA12 VAL 94 HB -0.08 -0.01 -0.03 -0.04 2.12 1.95 1wloA12 VAL 94 HG13 -0.06 -0.04 -0.09 -0.04 0.97 0.73 1wloA12 VAL 94 HG23 -0.05 -0.05 -0.07 -0.04 0.95 0.74 1wloA12 LEU 95 H -0.04 0.22 -0.37 -0.55 8.37 7.64 1wloA12 LEU 95 HA -0.03 0.04 0.33 -0.75 4.35 3.94 1wloA12 LEU 95 HB2 -0.02 0.13 0.14 -0.04 1.64 1.84 1wloA12 LEU 95 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 1wloA12 LEU 95 HG -0.03 -0.09 0.06 -0.04 1.64 1.55 1wloA12 LEU 95 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 1wloA12 LEU 95 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 1wloA12 GLU 96 H -0.02 0.14 -0.73 -0.55 8.60 7.44 1wloA12 GLU 96 HA 0.00 -0.05 0.23 -0.75 4.29 3.71 1wloA12 GLU 96 HB2 -0.01 0.19 0.09 -0.04 2.09 2.32 1wloA12 GLU 96 HB3 0.00 -0.18 -0.16 -0.04 1.99 1.61 1wloA12 GLU 96 HG2 -0.01 0.08 0.09 -0.04 2.34 2.46 1wloA12 GLU 96 HG3 -0.00 0.02 0.06 -0.04 2.34 2.39 1wloA12 VAL 97 H -0.05 0.39 -0.76 -0.55 8.24 7.28 1wloA12 VAL 97 HA -0.01 -0.03 0.46 -0.75 4.13 3.78 1wloA12 VAL 97 HB -0.17 0.14 0.18 -0.04 2.12 2.23 1wloA12 VAL 97 HG13 -0.54 -0.01 -0.06 -0.04 0.97 0.32 1wloA12 VAL 97 HG23 -0.14 -0.02 0.13 -0.04 0.95 0.88 1wloA12 PRO 98 HA 0.08 0.23 0.48 -0.51 4.44 4.72 1wloA12 PRO 98 HB2 0.12 -0.24 0.03 -0.04 2.28 2.14 1wloA12 PRO 98 HB3 0.07 0.10 0.10 -0.04 2.02 2.25 1wloA12 PRO 98 HG2 0.16 -0.07 -0.04 -0.04 2.03 2.04 1wloA12 PRO 98 HG3 0.09 0.09 0.08 -0.04 2.03 2.25 1wloA12 PRO 98 HD2 0.17 -0.04 0.23 -0.04 3.68 4.00 1wloA12 PRO 98 HD3 0.07 0.46 0.38 -0.04 3.65 4.52 1wloA12 PRO 99 HA 0.33 0.14 0.49 -0.51 4.44 4.89 1wloA12 PRO 99 HB2 0.17 -0.01 0.05 -0.04 2.28 2.45 1wloA12 PRO 99 HB3 0.15 0.04 0.07 -0.04 2.02 2.25 1wloA12 PRO 99 HG2 0.10 0.02 0.01 -0.04 2.03 2.11 1wloA12 PRO 99 HG3 0.09 0.08 0.05 -0.04 2.03 2.20 1wloA12 PRO 99 HD2 0.10 0.08 0.17 -0.04 3.68 3.98 1wloA12 PRO 99 HD3 0.09 0.25 0.19 -0.04 3.65 4.14 1wloA12 GLY 100 H 0.18 0.13 -0.57 -0.55 8.43 7.63 1wloA12 GLY 100 HA2 -0.19 0.11 0.82 -0.51 4.01 4.24 1wloA12 GLY 100 HA3 -0.06 0.06 0.27 -0.51 4.01 3.77 1wloA12 PHE 101 H 0.54 0.41 -0.27 -0.55 8.34 8.46 1wloA12 PHE 101 HA 0.10 0.11 0.38 -0.75 4.62 4.45 1wloA12 PHE 101 HB2 0.10 0.00 0.06 -0.04 3.15 3.27 1wloA12 PHE 101 HB3 0.09 0.19 0.11 -0.04 3.06 3.41 1wloA12 PHE 101 HD2 0.13 0.10 -0.13 -0.04 7.28 7.34 1wloA12 PHE 101 HE2 0.03 0.00 -0.13 -0.04 7.38 7.24 1wloA12 PHE 101 HZ -0.53 -0.03 -0.16 -0.04 7.32 6.56 1wloA12 TYR 102 H -0.60 0.01 -0.36 -0.55 8.29 6.79 1wloA12 TYR 102 HA -0.26 0.17 0.45 -0.75 4.56 4.16 1wloA12 TYR 102 HB2 -0.18 0.00 -0.07 -0.04 3.06 2.77 1wloA12 TYR 102 HB3 -1.09 0.05 -0.04 -0.04 2.98 1.86 1wloA12 TYR 102 HD2 -0.09 -0.05 -0.24 -0.04 7.15 6.73 1wloA12 TYR 102 HE2 0.04 0.16 0.05 -0.04 6.85 7.06 1wloA12 ARG 103 H -1.44 0.01 -0.26 -0.55 8.46 6.22 1wloA12 ARG 103 HA -0.31 -0.18 0.31 -0.75 4.34 3.41 1wloA12 ARG 103 HB2 -0.45 0.25 0.14 -0.04 1.90 1.81 1wloA12 ARG 103 HB3 -0.25 0.01 -0.02 -0.04 1.80 1.49 1wloA12 ARG 103 HG2 -0.51 -0.09 0.04 -0.04 1.67 1.07 1wloA12 ARG 103 HG3 -1.34 0.00 0.08 -0.04 1.67 0.36 1wloA12 ARG 103 HD2 -0.11 0.03 0.02 -0.04 3.22 3.11 1wloA12 ARG 103 HD3 -0.15 0.04 0.01 -0.04 3.22 3.08 1wloA12 GLY 104 H -0.04 -0.06 0.12 -0.55 8.43 7.90 1wloA12 GLY 104 HA2 -0.11 -0.02 0.41 -0.51 4.01 3.78 1wloA12 GLY 104 HA3 -0.24 0.31 0.84 -0.51 4.01 4.41 1wloA12 TYR 105 H 0.09 0.61 -0.26 -0.55 8.29 8.18 1wloA12 TYR 105 HA 0.12 0.15 0.51 -0.75 4.56 4.59 1wloA12 TYR 105 HB2 0.16 0.09 0.16 -0.04 3.06 3.43 1wloA12 TYR 105 HB3 0.32 0.05 0.20 -0.04 2.98 3.51 1wloA12 TYR 105 HD2 0.08 0.13 -0.04 -0.04 7.15 7.27 1wloA12 TYR 105 HE2 0.08 0.06 -0.06 -0.04 6.85 6.90 1wloA12 GLY 106 H 0.09 0.55 -0.47 -0.55 8.43 8.06 1wloA12 GLY 106 HA2 0.07 -0.11 0.25 -0.51 4.01 3.71 1wloA12 GLY 106 HA3 0.08 0.12 0.32 -0.51 4.01 4.02 1wloA12 LEU 107 H 0.29 -0.10 -0.36 -0.55 8.37 7.65 1wloA12 LEU 107 HA 0.64 0.31 0.82 -0.75 4.35 5.37 1wloA12 LEU 107 HB2 0.44 0.00 -0.17 -0.04 1.64 1.87 1wloA12 LEU 107 HB3 0.47 -0.06 -0.14 -0.04 1.64 1.87 1wloA12 LEU 107 HG 0.27 0.30 -0.12 -0.04 1.64 2.06 1wloA12 LEU 107 HD13 0.11 0.02 -0.01 -0.04 0.93 1.01 1wloA12 LEU 107 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.77 1wloA12 GLU 108 H 0.27 -0.02 0.01 -0.55 8.60 8.31 1wloA12 GLU 108 HA 0.26 0.22 0.42 -0.75 4.29 4.44 1wloA12 GLU 108 HB2 0.24 -0.07 0.07 -0.04 2.09 2.29 1wloA12 GLU 108 HB3 0.10 -0.02 -0.02 -0.04 1.99 2.01 1wloA12 GLU 108 HG2 0.12 0.33 0.03 -0.04 2.34 2.78 1wloA12 GLU 108 HG3 0.17 -0.04 -0.03 -0.04 2.34 2.40 1wloA12 GLU 109 H 0.02 -0.03 -0.45 -0.55 8.60 7.60 1wloA12 GLU 109 HA -0.12 0.04 0.19 -0.75 4.29 3.64 1wloA12 GLU 109 HB2 -0.36 0.09 -0.18 -0.04 2.09 1.60 1wloA12 GLU 109 HB3 -0.49 0.04 -0.08 -0.04 1.99 1.42 1wloA12 GLU 109 HG2 -0.09 -0.05 -0.03 -0.04 2.34 2.13 1wloA12 GLU 109 HG3 -0.11 -0.03 -0.01 -0.04 2.34 2.15 1wloA12 PHE 110 H 0.03 0.20 -0.91 -0.55 8.34 7.10 1wloA12 PHE 110 HA -0.14 0.13 0.80 -0.75 4.62 4.66 1wloA12 PHE 110 HB2 -0.46 0.15 0.10 -0.04 3.15 2.89 1wloA12 PHE 110 HB3 -0.54 -0.05 -0.05 -0.04 3.06 2.38 1wloA12 PHE 110 HD2 0.02 0.05 -0.01 -0.04 7.28 7.30 1wloA12 PHE 110 HE2 -0.12 0.03 -0.09 -0.04 7.38 7.17 1wloA12 PHE 110 HZ -0.12 -0.02 -0.13 -0.04 7.32 7.01 1wloA12 PHE 111 H 0.08 0.43 0.15 -0.55 8.34 8.46 1wloA12 PHE 111 HA -0.00 0.03 0.71 -0.75 4.62 4.60 1wloA12 PHE 111 HB2 -0.06 -0.05 0.07 -0.04 3.15 3.08 1wloA12 PHE 111 HB3 -0.16 -0.06 -0.00 -0.04 3.06 2.79 1wloA12 PHE 111 HD2 -0.03 -0.02 -0.03 -0.04 7.28 7.15 1wloA12 PHE 111 HE2 -0.08 0.04 -0.00 -0.04 7.38 7.30 1wloA12 PHE 111 HZ -0.08 0.01 -0.10 -0.04 7.32 7.11 1wloA12 THR 112 H 0.09 0.08 0.19 -0.55 8.28 8.09 1wloA12 THR 112 HA 0.04 0.24 0.38 -0.75 4.39 4.29 1wloA12 THR 112 HB 0.02 -0.11 0.17 -0.04 4.32 4.36 1wloA12 THR 112 HG23 0.02 0.06 0.08 -0.04 1.22 1.34 1wloA12 PRO 113 HA 0.04 0.14 0.53 -0.51 4.44 4.65 1wloA12 PRO 113 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 1wloA12 PRO 113 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1wloA12 PRO 113 HG2 0.01 0.04 0.06 -0.04 2.03 2.11 1wloA12 PRO 113 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1wloA12 PRO 113 HD2 0.02 0.04 0.24 -0.04 3.68 3.93 1wloA12 PRO 113 HD3 0.02 0.24 0.21 -0.04 3.65 4.09 1wloA12 LEU 114 H 0.01 0.07 -0.17 -0.55 8.37 7.73 1wloA12 LEU 114 HA 0.00 0.20 0.63 -0.75 4.35 4.43 1wloA12 LEU 114 HB2 0.00 -0.03 0.12 -0.04 1.64 1.68 1wloA12 LEU 114 HB3 -0.01 0.06 -0.03 -0.04 1.64 1.63 1wloA12 LEU 114 HG 0.00 0.03 0.01 -0.04 1.64 1.64 1wloA12 LEU 114 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1wloA12 LEU 114 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 1wloA12 ARG 115 H -0.01 0.02 -0.11 -0.55 8.46 7.81 1wloA12 ARG 115 HA -0.05 0.16 0.39 -0.75 4.34 4.08 1wloA12 ARG 115 HB2 -0.00 -0.06 0.12 -0.04 1.90 1.92 1wloA12 ARG 115 HB3 -0.08 0.06 -0.06 -0.04 1.80 1.68 1wloA12 ARG 115 HG2 -0.04 0.06 0.06 -0.04 1.67 1.71 1wloA12 ARG 115 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1wloA12 ARG 115 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1wloA12 ARG 115 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 1wloA12 LEU 116 H -0.07 0.44 -0.34 -0.55 8.37 7.85 1wloA12 LEU 116 HA -0.45 -0.00 0.35 -0.75 4.35 3.50 1wloA12 LEU 116 HB2 -0.03 0.05 0.07 -0.04 1.64 1.69 1wloA12 LEU 116 HB3 -0.12 -0.01 -0.04 -0.04 1.64 1.42 1wloA12 LEU 116 HG -0.11 0.02 -0.09 -0.04 1.64 1.42 1wloA12 LEU 116 HD13 0.17 0.01 -0.09 -0.04 0.93 0.98 1wloA12 LEU 116 HD23 -0.86 -0.03 -0.07 -0.04 0.89 -0.11 1wloA12 ARG 117 H -0.04 0.30 -0.42 -0.55 8.46 7.75 1wloA12 ARG 117 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 1wloA12 ARG 117 HB2 -0.01 0.28 0.14 -0.04 1.90 2.28 1wloA12 ARG 117 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 1wloA12 ARG 117 HG2 0.03 -0.08 0.09 -0.04 1.67 1.67 1wloA12 ARG 117 HG3 0.01 0.30 0.22 -0.04 1.67 2.17 1wloA12 ARG 117 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 1wloA12 ARG 117 HD3 0.02 -0.03 0.04 -0.04 3.22 3.22 1wloA12 GLY 118 H -0.07 0.29 -0.65 -0.55 8.43 7.46 1wloA12 GLY 118 HA2 0.01 0.02 0.42 -0.51 4.01 3.95 1wloA12 GLY 118 HA3 -0.03 0.10 0.11 -0.51 4.01 3.68 1wloA12 LEU 119 H -0.22 0.56 0.13 -0.55 8.37 8.30 1wloA12 LEU 119 HA -0.09 0.01 0.41 -0.75 4.35 3.93 1wloA12 LEU 119 HB2 -0.81 -0.00 0.20 -0.04 1.64 0.99 1wloA12 LEU 119 HB3 -2.11 -0.03 -0.01 -0.04 1.64 -0.55 1wloA12 LEU 119 HG -0.44 0.04 -0.05 -0.04 1.64 1.15 1wloA12 LEU 119 HD13 -1.20 -0.02 -0.04 -0.04 0.93 -0.37 1wloA12 LEU 119 HD23 -0.23 -0.01 0.05 -0.04 0.89 0.66 1wloA12 GLU 120 H -0.16 0.74 0.05 -0.55 8.60 8.69 1wloA12 GLU 120 HA 0.34 -0.01 0.33 -0.75 4.29 4.20 1wloA12 GLU 120 HB2 0.09 0.08 0.02 -0.04 2.09 2.23 1wloA12 GLU 120 HB3 0.20 -0.04 0.06 -0.04 1.99 2.17 1wloA12 GLU 120 HG2 -0.03 0.12 -0.05 -0.04 2.34 2.34 1wloA12 GLU 120 HG3 0.29 0.07 0.05 -0.04 2.34 2.71 1wloA12 ALA 121 H 0.06 0.30 -0.62 -0.55 8.40 7.58 1wloA12 ALA 121 HA 0.07 -0.03 0.31 -0.75 4.34 3.94 1wloA12 ALA 121 HB3 0.05 0.02 0.09 -0.04 1.41 1.54 1wloA12 ALA 122 H 0.17 0.70 -0.36 -0.55 8.40 8.36 1wloA12 ALA 122 HA 0.05 -0.04 0.37 -0.75 4.34 3.97 1wloA12 ALA 122 HB3 0.34 0.00 0.09 -0.04 1.41 1.80 1wloA12 LEU 123 H 0.23 0.26 -0.03 -0.55 8.37 8.28 1wloA12 LEU 123 HA 0.04 -0.03 0.34 -0.75 4.35 3.95 1wloA12 LEU 123 HB2 0.08 -0.05 0.05 -0.04 1.64 1.67 1wloA12 LEU 123 HB3 0.18 0.06 0.13 -0.04 1.64 1.97 1wloA12 LEU 123 HG 0.02 -0.01 -0.29 -0.04 1.64 1.32 1wloA12 LEU 123 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.68 1wloA12 LEU 123 HD23 0.08 -0.03 -0.34 -0.04 0.89 0.56 1wloA12 LEU 124 H 0.10 0.49 -0.14 -0.55 8.37 8.27 1wloA12 LEU 124 HA 0.04 0.03 0.32 -0.75 4.35 3.98 1wloA12 LEU 124 HB2 0.06 0.06 0.12 -0.04 1.64 1.83 1wloA12 LEU 124 HB3 0.04 -0.03 0.01 -0.04 1.64 1.62 1wloA12 LEU 124 HG 0.11 0.09 -0.10 -0.04 1.64 1.70 1wloA12 LEU 124 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.84 1wloA12 LEU 124 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 1wloA12 ARG 125 H 0.04 1.08 -0.05 -0.55 8.46 8.97 1wloA12 ARG 125 HA 0.00 -0.02 0.41 -0.75 4.34 3.99 1wloA12 ARG 125 HB2 0.00 0.14 0.25 -0.04 1.90 2.25 1wloA12 ARG 125 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 1wloA12 ARG 125 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1wloA12 ARG 125 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 1wloA12 ARG 125 HD2 0.02 0.01 -0.22 -0.04 3.22 2.99 1wloA12 ARG 125 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.18 1wloA12 LEU 126 H -0.01 0.86 0.16 -0.55 8.37 8.83 1wloA12 LEU 126 HA -0.07 -0.08 0.37 -0.75 4.35 3.82 1wloA12 LEU 126 HB2 -0.03 0.10 0.11 -0.04 1.64 1.78 1wloA12 LEU 126 HB3 -0.09 -0.08 -0.03 -0.04 1.64 1.40 1wloA12 LEU 126 HG -0.06 0.08 0.05 -0.04 1.64 1.68 1wloA12 LEU 126 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.70 1wloA12 LEU 126 HD23 -0.22 -0.02 -0.20 -0.04 0.89 0.41 1wloA12 GLN 127 H -0.02 1.06 -0.13 -0.55 8.47 8.84 1wloA12 GLN 127 HA -0.04 -0.08 0.39 -0.75 4.36 3.88 1wloA12 GLN 127 HB2 0.00 0.22 0.09 -0.04 2.15 2.41 1wloA12 GLN 127 HB3 -0.01 -0.07 -0.01 -0.04 2.02 1.89 1wloA12 GLN 127 HG2 -0.04 -0.16 -0.10 -0.04 2.40 2.05 1wloA12 GLN 127 HG3 -0.04 -0.02 -0.05 -0.04 2.39 2.24 1wloA12 GLN 127 HE21 -0.07 0.10 -0.01 -0.04 6.97 6.95 1wloA12 GLN 127 HE22 -0.03 0.60 0.08 -0.04 7.69 8.30 1wloA12 ALA 128 H -0.01 0.55 -0.27 -0.55 8.40 8.12 1wloA12 ALA 128 HA -0.01 -0.05 0.51 -0.75 4.34 4.04 1wloA12 ALA 128 HB3 -0.00 0.02 0.20 -0.04 1.41 1.58 1wloA12 GLN 129 H -0.04 0.51 -0.42 -0.55 8.47 7.97 1wloA12 GLN 129 HA -0.03 0.11 0.82 -0.75 4.36 4.51 1wloA12 GLN 129 HB2 -0.09 0.10 0.26 -0.04 2.15 2.38 1wloA12 GLN 129 HB3 -0.10 0.09 0.20 -0.04 2.02 2.17 1wloA12 GLN 129 HG2 -0.02 -0.01 -0.05 -0.04 2.40 2.28 1wloA12 GLN 129 HG3 -0.03 0.07 -0.09 -0.04 2.39 2.29 1wloA12 GLN 129 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1wloA12 GLN 129 HE22 0.07 0.04 0.13 -0.04 7.69 7.89 1wloA12 VAL 130 H -0.05 0.35 -0.03 -0.55 8.24 7.96 1wloA12 VAL 130 HA -0.05 0.04 0.55 -0.75 4.13 3.91 1wloA12 VAL 130 HB -0.04 0.16 0.20 -0.04 2.12 2.40 1wloA12 VAL 130 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1wloA12 VAL 130 HG23 -0.07 0.06 -0.14 -0.04 0.95 0.75 1wloA12 ARG 131 H -0.02 0.64 0.02 -0.55 8.46 8.55 1wloA12 ARG 131 HA -0.02 0.01 0.30 -0.75 4.34 3.88 1wloA12 ARG 131 HB2 -0.01 0.13 0.07 -0.04 1.90 2.04 1wloA12 ARG 131 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.70 1wloA12 ARG 131 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 1wloA12 ARG 131 HG3 -0.01 0.07 0.09 -0.04 1.67 1.77 1wloA12 ARG 131 HD2 -0.00 0.03 0.03 -0.04 3.22 3.24 1wloA12 ARG 131 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.13 1wloA12 LYS 132 H -0.02 0.14 -1.07 -0.55 8.42 6.92 1wloA12 LYS 132 HA -0.01 0.09 0.61 -0.75 4.32 4.26 1wloA12 LYS 132 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.80 1wloA12 LYS 132 HB3 -0.02 0.12 0.05 -0.04 1.79 1.90 1wloA12 LYS 132 HG2 -0.01 0.02 -0.28 -0.04 1.46 1.15 1wloA12 LYS 132 HG3 -0.00 -0.07 -0.02 -0.04 1.46 1.32 1wloA12 LYS 132 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 1wloA12 LYS 132 HD3 -0.02 0.12 0.13 -0.04 1.68 1.87 1wloA12 LYS 132 HE2 -0.01 -0.10 0.04 -0.04 2.99 2.88 1wloA12 LYS 132 HE3 -0.01 0.21 -0.23 -0.04 2.99 2.92 1wloA12 ALA 133 H -0.03 0.23 0.09 -0.55 8.40 8.15 1wloA12 ALA 133 HA -0.01 0.34 0.49 -0.75 4.34 4.41 1wloA12 ALA 133 HB3 -0.03 0.00 0.18 -0.04 1.41 1.52 1wloA12 LEU 134 H -0.02 0.85 -0.16 -0.55 8.37 8.50 1wloA12 LEU 134 HA -0.01 0.03 0.41 -0.75 4.35 4.03 1wloA12 LEU 134 HB2 -0.01 -0.07 -0.06 -0.04 1.64 1.45 1wloA12 LEU 134 HB3 -0.02 0.02 -0.10 -0.04 1.64 1.50 1wloA12 LEU 134 HG -0.01 0.20 0.04 -0.04 1.64 1.82 1wloA12 LEU 134 HD13 -0.01 -0.02 -0.31 -0.04 0.93 0.55 1wloA12 LEU 134 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1wloA12 THR 135 H -0.01 0.35 -0.28 -0.55 8.28 7.78 1wloA12 THR 135 HA -0.01 0.04 0.52 -0.75 4.39 4.19 1wloA12 THR 135 HB -0.01 -0.04 0.12 -0.04 4.32 4.35 1wloA12 THR 135 HG23 -0.01 0.00 0.10 -0.04 1.22 1.28 1wloA12 SER 136 H -0.01 0.07 -0.99 -0.55 8.46 6.99 1wloA12 SER 136 HA -0.00 0.03 0.19 -0.75 4.49 3.96 1wloA12 SER 136 HB2 -0.01 -0.01 -0.40 -0.04 3.95 3.49 1wloA12 SER 136 HB3 -0.00 -0.07 0.02 -0.04 3.93 3.84