============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 -4.182 -6.144 2.846 -99.200 -91.000 TYR 42 0.840 4.093 -6.299 7.787 -99.200 -91.000 PHE 54 1.000 0.032 -6.499 2.422 -99.200 -91.000 PHE 56 1.000 1.019 -3.072 5.092 -99.200 -91.000 TYR 59 0.840 0.278 4.953 -2.683 -99.200 -91.000 HIS 62 0.900 -4.967 10.246 4.362 -99.200 -91.000 TRP 80 1.040 6.002 -8.007 -11.312 -99.200 -91.000 TRP6 80 1.020 5.410 -7.555 -9.073 -99.200 -91.000 HIS 82 0.900 1.801 -13.803 -11.040 -99.200 -91.000 TRP 88 1.040 -9.356 3.023 2.805 -99.200 -91.000 TRP6 88 1.020 -7.521 4.482 2.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2disA12 GLY 1 HA2 -0.13 -0.08 0.21 -0.51 4.01 3.49 2disA12 GLY 1 HA3 -0.07 -0.05 0.12 -0.51 4.01 3.51 2disA12 SER 2 H -0.12 0.14 0.08 -0.55 8.46 8.01 2disA12 SER 2 HA -0.01 0.17 0.90 -0.75 4.49 4.79 2disA12 SER 2 HB2 -0.03 0.07 -0.11 -0.04 3.95 3.85 2disA12 SER 2 HB3 -0.14 -0.09 0.06 -0.04 3.93 3.72 2disA12 SER 3 H 0.00 0.21 0.13 -0.55 8.46 8.26 2disA12 SER 3 HA -0.00 0.15 0.96 -0.75 4.49 4.84 2disA12 SER 3 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2disA12 SER 3 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 2disA12 GLY 4 H 0.01 0.11 0.14 -0.55 8.43 8.15 2disA12 GLY 4 HA2 0.01 0.00 0.33 -0.51 4.01 3.85 2disA12 GLY 4 HA3 0.02 0.13 0.70 -0.51 4.01 4.34 2disA12 SER 5 H 0.02 0.07 0.16 -0.55 8.46 8.16 2disA12 SER 5 HA 0.03 0.14 0.59 -0.75 4.49 4.50 2disA12 SER 5 HB2 0.03 0.03 0.04 -0.04 3.95 4.00 2disA12 SER 5 HB3 0.02 -0.00 0.09 -0.04 3.93 4.00 2disA12 SER 6 H 0.03 -0.01 0.06 -0.55 8.46 7.99 2disA12 SER 6 HA 0.04 -0.00 0.41 -0.75 4.49 4.18 2disA12 SER 6 HB2 0.02 0.00 0.18 -0.04 3.95 4.12 2disA12 SER 6 HB3 0.03 0.02 0.03 -0.04 3.93 3.96 2disA12 GLY 7 H 0.05 0.16 0.18 -0.55 8.43 8.28 2disA12 GLY 7 HA2 0.11 0.19 0.71 -0.51 4.01 4.51 2disA12 GLY 7 HA3 0.14 -0.03 0.34 -0.51 4.01 3.95 2disA12 ASN 8 H 0.03 0.07 -0.05 -0.55 8.53 8.04 2disA12 ASN 8 HA 0.02 -0.03 0.35 -0.75 4.76 4.35 2disA12 ASN 8 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 2disA12 ASN 8 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 2disA12 ASN 8 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 2disA12 ASN 8 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.68 2disA12 CYS 9 H 0.04 0.15 0.27 -0.55 8.50 8.41 2disA12 CYS 9 HA -0.02 0.17 0.95 -0.75 4.58 4.93 2disA12 CYS 9 HB2 -0.14 0.23 -0.01 -0.04 2.97 3.00 2disA12 CYS 9 HB3 0.12 -0.11 0.02 -0.04 2.97 2.96 2disA12 ARG 10 H 0.21 0.25 0.18 -0.55 8.46 8.55 2disA12 ARG 10 HA 0.26 0.37 0.93 -0.75 4.34 5.14 2disA12 ARG 10 HB2 0.11 -0.01 -0.03 -0.04 1.90 1.92 2disA12 ARG 10 HB3 0.29 0.01 -0.13 -0.04 1.80 1.94 2disA12 ARG 10 HG2 0.10 -0.04 -0.25 -0.04 1.67 1.43 2disA12 ARG 10 HG3 0.05 0.01 -0.39 -0.04 1.67 1.30 2disA12 ARG 10 HD2 -0.44 0.01 -0.13 -0.04 3.22 2.61 2disA12 ARG 10 HD3 -0.11 -0.02 -0.15 -0.04 3.22 2.90 2disA12 LEU 11 H 0.34 0.62 0.32 -0.55 8.37 9.11 2disA12 LEU 11 HA 0.17 0.14 0.89 -0.75 4.35 4.79 2disA12 LEU 11 HB2 0.30 -0.01 0.11 -0.04 1.64 1.99 2disA12 LEU 11 HB3 0.05 0.05 -0.08 -0.04 1.64 1.62 2disA12 LEU 11 HG -0.08 -0.06 -0.13 -0.04 1.64 1.32 2disA12 LEU 11 HD13 -0.37 -0.00 -0.16 -0.04 0.93 0.36 2disA12 LEU 11 HD23 -0.37 0.04 -0.12 -0.04 0.89 0.40 2disA12 PHE 12 H 0.28 0.66 0.31 -0.55 8.34 9.04 2disA12 PHE 12 HA 0.26 0.08 0.69 -0.75 4.62 4.89 2disA12 PHE 12 HB2 0.21 -0.01 -0.20 -0.04 3.15 3.11 2disA12 PHE 12 HB3 0.10 -0.12 0.10 -0.04 3.06 3.11 2disA12 PHE 12 HD2 0.03 -0.02 -0.18 -0.04 7.28 7.07 2disA12 PHE 12 HE2 -0.27 -0.02 -0.12 -0.04 7.38 6.93 2disA12 PHE 12 HZ -0.29 -0.03 -0.10 -0.04 7.32 6.86 2disA12 ILE 13 H -0.61 0.44 0.33 -0.55 8.25 7.87 2disA12 ILE 13 HA -0.06 0.46 1.05 -0.75 4.18 4.87 2disA12 ILE 13 HB -0.49 -0.07 0.15 -0.04 1.89 1.45 2disA12 ILE 13 HG12 -0.21 0.13 -0.07 -0.04 1.49 1.30 2disA12 ILE 13 HG13 -0.14 -0.06 -0.17 -0.04 1.21 0.80 2disA12 ILE 13 HG23 -0.12 0.01 -0.16 -0.04 0.93 0.63 2disA12 ILE 13 HD13 -0.02 0.01 -0.37 -0.04 0.88 0.47 2disA12 GLY 14 H 0.07 0.62 0.33 -0.55 8.43 8.91 2disA12 GLY 14 HA2 0.06 0.14 1.10 -0.51 4.01 4.80 2disA12 GLY 14 HA3 0.21 0.01 0.30 -0.51 4.01 4.01 2disA12 GLY 15 H 0.07 0.39 0.34 -0.55 8.43 8.69 2disA12 GLY 15 HA2 0.07 -0.05 0.37 -0.51 4.01 3.90 2disA12 GLY 15 HA3 0.07 0.20 0.89 -0.51 4.01 4.65 2disA12 ILE 16 H 0.06 0.34 0.16 -0.55 8.25 8.27 2disA12 ILE 16 HA 0.21 0.29 0.83 -0.75 4.18 4.75 2disA12 ILE 16 HB 0.24 0.05 -0.13 -0.04 1.89 2.00 2disA12 ILE 16 HG12 -0.04 0.00 -0.26 -0.04 1.49 1.16 2disA12 ILE 16 HG13 0.03 -0.07 -0.46 -0.04 1.21 0.66 2disA12 ILE 16 HG23 0.10 0.01 -0.28 -0.04 0.93 0.72 2disA12 ILE 16 HD13 -0.06 0.02 -0.40 -0.04 0.88 0.40 2disA12 PRO 17 HA 0.09 0.03 0.45 -0.51 4.44 4.50 2disA12 PRO 17 HB2 -0.24 -0.13 -0.04 -0.04 2.28 1.83 2disA12 PRO 17 HB3 -0.12 0.09 0.09 -0.04 2.02 2.04 2disA12 PRO 17 HG2 -0.60 -0.07 0.05 -0.04 2.03 1.36 2disA12 PRO 17 HG3 -0.36 0.13 0.05 -0.04 2.03 1.81 2disA12 PRO 17 HD2 0.42 0.06 0.13 -0.04 3.68 4.24 2disA12 PRO 17 HD3 0.26 0.28 0.16 -0.04 3.65 4.31 2disA12 LYS 18 H -0.01 0.12 0.20 -0.55 8.42 8.18 2disA12 LYS 18 HA -0.05 0.15 0.42 -0.75 4.32 4.08 2disA12 LYS 18 HB2 -0.02 -0.14 0.19 -0.04 1.87 1.86 2disA12 LYS 18 HB3 -0.02 0.23 0.09 -0.04 1.79 2.05 2disA12 LYS 18 HG2 0.01 0.14 -0.04 -0.04 1.46 1.53 2disA12 LYS 18 HG3 0.01 -0.05 0.09 -0.04 1.46 1.47 2disA12 LYS 18 HD2 0.01 -0.08 0.06 -0.04 1.69 1.63 2disA12 LYS 18 HD3 0.01 0.11 -0.04 -0.04 1.68 1.72 2disA12 LYS 18 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.90 2disA12 LYS 18 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 2disA12 MET 19 H -0.08 0.03 0.01 -0.55 8.47 7.88 2disA12 MET 19 HA -0.09 0.02 0.33 -0.75 4.52 4.02 2disA12 MET 19 HB2 -0.13 0.00 0.02 -0.04 2.15 2.00 2disA12 MET 19 HB3 -0.08 -0.01 0.11 -0.04 2.03 2.02 2disA12 MET 19 HG2 -0.18 -0.16 -0.10 -0.04 2.63 2.14 2disA12 MET 19 HG3 -0.27 0.04 -0.17 -0.04 2.56 2.11 2disA12 MET 19 HE3 0.00 -0.01 0.04 -0.04 2.10 2.10 2disA12 LYS 20 H -0.31 -0.00 -0.91 -0.55 8.42 6.65 2disA12 LYS 20 HA -0.43 -0.04 0.35 -0.75 4.32 3.44 2disA12 LYS 20 HB2 -0.61 0.40 -0.02 -0.04 1.87 1.60 2disA12 LYS 20 HB3 -0.73 -0.07 -0.01 -0.04 1.79 0.95 2disA12 LYS 20 HG2 -3.09 0.04 -0.05 -0.04 1.46 -1.68 2disA12 LYS 20 HG3 -1.62 -0.08 -0.00 -0.04 1.46 -0.28 2disA12 LYS 20 HD2 -0.62 -0.04 -0.17 -0.04 1.69 0.82 2disA12 LYS 20 HD3 -0.64 -0.03 -0.10 -0.04 1.68 0.87 2disA12 LYS 20 HE2 -0.73 0.08 -0.01 -0.04 2.99 2.30 2disA12 LYS 20 HE3 -1.51 -0.03 -0.03 -0.04 2.99 1.38 2disA12 LYS 21 H -0.24 0.05 0.18 -0.55 8.42 7.87 2disA12 LYS 21 HA -0.08 0.31 0.93 -0.75 4.32 4.73 2disA12 LYS 21 HB2 -0.07 -0.06 0.08 -0.04 1.87 1.78 2disA12 LYS 21 HB3 -0.04 -0.13 0.16 -0.04 1.79 1.74 2disA12 LYS 21 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.37 2disA12 LYS 21 HG3 -0.10 0.25 -0.36 -0.04 1.46 1.21 2disA12 LYS 21 HD2 -0.04 -0.07 0.02 -0.04 1.69 1.55 2disA12 LYS 21 HD3 -0.05 0.03 0.01 -0.04 1.68 1.63 2disA12 LYS 21 HE2 -0.09 0.13 -0.00 -0.04 2.99 2.99 2disA12 LYS 21 HE3 -0.11 -0.10 0.01 -0.04 2.99 2.74 2disA12 ARG 22 H -0.02 0.22 0.17 -0.55 8.46 8.28 2disA12 ARG 22 HA 0.02 0.13 0.38 -0.75 4.34 4.12 2disA12 ARG 22 HB2 0.02 0.11 0.00 -0.04 1.90 1.99 2disA12 ARG 22 HB3 0.02 0.07 0.12 -0.04 1.80 1.97 2disA12 ARG 22 HG2 0.00 -0.10 0.17 -0.04 1.67 1.70 2disA12 ARG 22 HG3 0.01 0.05 -0.05 -0.04 1.67 1.64 2disA12 ARG 22 HD2 0.02 0.09 0.05 -0.04 3.22 3.33 2disA12 ARG 22 HD3 0.02 0.04 0.06 -0.04 3.22 3.30 2disA12 GLU 23 H 0.00 0.11 -0.05 -0.55 8.60 8.12 2disA12 GLU 23 HA 0.01 0.10 0.36 -0.75 4.29 4.01 2disA12 GLU 23 HB2 0.01 0.07 0.03 -0.04 2.09 2.15 2disA12 GLU 23 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 2disA12 GLU 23 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.24 2disA12 GLU 23 HG3 -0.00 0.01 -0.11 -0.04 2.34 2.19 2disA12 GLU 24 H 0.02 0.05 -0.66 -0.55 8.60 7.47 2disA12 GLU 24 HA 0.11 0.11 0.56 -0.75 4.29 4.33 2disA12 GLU 24 HB2 -0.03 0.05 0.16 -0.04 2.09 2.24 2disA12 GLU 24 HB3 0.20 0.04 0.01 -0.04 1.99 2.19 2disA12 GLU 24 HG2 -0.01 -0.10 -0.05 -0.04 2.34 2.14 2disA12 GLU 24 HG3 -0.11 0.00 0.04 -0.04 2.34 2.24 2disA12 ILE 25 H 0.15 0.53 0.05 -0.55 8.25 8.44 2disA12 ILE 25 HA 0.48 0.03 0.29 -0.75 4.18 4.22 2disA12 ILE 25 HB 0.08 0.01 0.12 -0.04 1.89 2.06 2disA12 ILE 25 HG12 0.35 0.02 -0.13 -0.04 1.49 1.69 2disA12 ILE 25 HG13 0.19 0.07 -0.01 -0.04 1.21 1.42 2disA12 ILE 25 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.69 2disA12 ILE 25 HD13 0.01 -0.03 -0.34 -0.04 0.88 0.48 2disA12 LEU 26 H 0.05 0.54 -0.13 -0.55 8.37 8.28 2disA12 LEU 26 HA -0.04 0.02 0.25 -0.75 4.35 3.83 2disA12 LEU 26 HB2 -0.01 -0.08 0.07 -0.04 1.64 1.58 2disA12 LEU 26 HB3 0.01 0.10 0.06 -0.04 1.64 1.77 2disA12 LEU 26 HG -0.02 0.03 -0.43 -0.04 1.64 1.17 2disA12 LEU 26 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.64 2disA12 LEU 26 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2disA12 GLU 27 H 0.04 0.28 -0.32 -0.55 8.60 8.05 2disA12 GLU 27 HA -0.01 0.02 0.38 -0.75 4.29 3.93 2disA12 GLU 27 HB2 0.04 0.11 0.20 -0.04 2.09 2.40 2disA12 GLU 27 HB3 0.06 0.03 0.14 -0.04 1.99 2.18 2disA12 GLU 27 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 2disA12 GLU 27 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 2disA12 GLU 28 H 0.03 0.57 -0.01 -0.55 8.60 8.64 2disA12 GLU 28 HA -0.16 -0.02 0.34 -0.75 4.29 3.70 2disA12 GLU 28 HB2 -0.31 0.14 0.10 -0.04 2.09 1.97 2disA12 GLU 28 HB3 -0.62 -0.03 0.01 -0.04 1.99 1.30 2disA12 GLU 28 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2disA12 GLU 28 HG3 -1.68 -0.06 -0.00 -0.04 2.34 0.56 2disA12 ILE 29 H -0.08 0.35 -0.89 -0.55 8.25 7.08 2disA12 ILE 29 HA -0.09 0.04 0.67 -0.75 4.18 4.05 2disA12 ILE 29 HB -0.07 0.16 0.10 -0.04 1.89 2.04 2disA12 ILE 29 HG12 -0.09 0.20 -0.19 -0.04 1.49 1.37 2disA12 ILE 29 HG13 -0.07 -0.08 -0.18 -0.04 1.21 0.84 2disA12 ILE 29 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 2disA12 ILE 29 HD13 -0.11 -0.01 -0.19 -0.04 0.88 0.53 2disA12 ALA 30 H -0.05 0.63 0.22 -0.55 8.40 8.66 2disA12 ALA 30 HA -0.03 0.02 0.41 -0.75 4.34 3.99 2disA12 ALA 30 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.44 2disA12 LYS 31 H -0.05 0.08 -1.00 -0.55 8.42 6.90 2disA12 LYS 31 HA -0.02 0.14 0.76 -0.75 4.32 4.44 2disA12 LYS 31 HB2 -0.05 -0.01 -0.09 -0.04 1.87 1.68 2disA12 LYS 31 HB3 -0.04 -0.04 -0.05 -0.04 1.79 1.62 2disA12 LYS 31 HG2 -0.07 0.23 -0.06 -0.04 1.46 1.52 2disA12 LYS 31 HG3 -0.10 0.15 0.07 -0.04 1.46 1.53 2disA12 LYS 31 HD2 -0.13 -0.03 0.04 -0.04 1.69 1.53 2disA12 LYS 31 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.51 2disA12 LYS 31 HE2 -0.04 0.03 -0.14 -0.04 2.99 2.80 2disA12 LYS 31 HE3 -0.05 -0.08 -0.25 -0.04 2.99 2.57 2disA12 VAL 32 H -0.07 0.25 0.01 -0.55 8.24 7.88 2disA12 VAL 32 HA -0.05 0.03 0.42 -0.75 4.13 3.77 2disA12 VAL 32 HB -0.07 -0.04 0.04 -0.04 2.12 2.01 2disA12 VAL 32 HG13 -0.14 -0.03 0.09 -0.04 0.97 0.85 2disA12 VAL 32 HG23 -0.07 -0.00 -0.01 -0.04 0.95 0.83 2disA12 THR 33 H -0.01 0.66 -0.21 -0.55 8.28 8.17 2disA12 THR 33 HA 0.03 0.12 0.82 -0.75 4.39 4.59 2disA12 THR 33 HB 0.20 -0.00 -0.10 -0.04 4.32 4.37 2disA12 THR 33 HG23 0.02 0.06 -0.28 -0.04 1.22 0.97 2disA12 GLU 34 H 0.03 0.18 0.01 -0.55 8.60 8.27 2disA12 GLU 34 HA 0.04 0.15 0.70 -0.75 4.29 4.41 2disA12 GLU 34 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 2disA12 GLU 34 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 2disA12 GLU 34 HG2 0.01 0.10 0.03 -0.04 2.34 2.44 2disA12 GLU 34 HG3 0.01 0.11 -0.07 -0.04 2.34 2.34 2disA12 GLY 35 H 0.05 0.17 0.24 -0.55 8.43 8.35 2disA12 GLY 35 HA2 0.07 0.00 0.31 -0.51 4.01 3.89 2disA12 GLY 35 HA3 0.14 0.17 0.91 -0.51 4.01 4.72 2disA12 VAL 36 H 0.02 0.08 0.11 -0.55 8.24 7.91 2disA12 VAL 36 HA -0.47 0.09 0.61 -0.75 4.13 3.61 2disA12 VAL 36 HB -0.53 0.01 -0.03 -0.04 2.12 1.53 2disA12 VAL 36 HG13 -0.08 0.02 -0.19 -0.04 0.97 0.67 2disA12 VAL 36 HG23 -0.11 -0.02 -0.22 -0.04 0.95 0.56 2disA12 LEU 37 H -0.23 0.77 0.38 -0.55 8.37 8.75 2disA12 LEU 37 HA -0.04 0.20 0.92 -0.75 4.35 4.67 2disA12 LEU 37 HB2 -0.02 -0.14 -0.07 -0.04 1.64 1.36 2disA12 LEU 37 HB3 -0.04 -0.00 -0.04 -0.04 1.64 1.52 2disA12 LEU 37 HG -0.01 0.02 -0.06 -0.04 1.64 1.55 2disA12 LEU 37 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 2disA12 LEU 37 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 2disA12 ASP 38 H -0.11 0.31 0.28 -0.55 8.40 8.33 2disA12 ASP 38 HA -0.05 0.12 0.51 -0.75 4.63 4.45 2disA12 ASP 38 HB2 -0.02 0.13 -0.24 -0.04 2.71 2.54 2disA12 ASP 38 HB3 -0.02 -0.05 -0.11 -0.04 2.70 2.48 2disA12 VAL 39 H -0.02 0.19 0.18 -0.55 8.24 8.03 2disA12 VAL 39 HA -0.00 0.22 1.17 -0.75 4.13 4.77 2disA12 VAL 39 HB -0.01 -0.08 0.12 -0.04 2.12 2.11 2disA12 VAL 39 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.85 2disA12 VAL 39 HG23 -0.06 -0.00 -0.11 -0.04 0.95 0.73 2disA12 ILE 40 H 0.11 0.58 0.28 -0.55 8.25 8.67 2disA12 ILE 40 HA 0.09 0.16 0.98 -0.75 4.18 4.66 2disA12 ILE 40 HB 0.28 -0.05 0.06 -0.04 1.89 2.13 2disA12 ILE 40 HG12 0.05 0.03 -0.09 -0.04 1.49 1.44 2disA12 ILE 40 HG13 0.06 0.06 -0.26 -0.04 1.21 1.03 2disA12 ILE 40 HG23 0.23 0.02 -0.09 -0.04 0.93 1.05 2disA12 ILE 40 HD13 0.05 -0.01 -0.23 -0.04 0.88 0.65 2disA12 VAL 41 H 0.12 0.20 0.20 -0.55 8.24 8.21 2disA12 VAL 41 HA 0.18 0.16 1.03 -0.75 4.13 4.75 2disA12 VAL 41 HB 0.05 -0.11 -0.01 -0.04 2.12 2.02 2disA12 VAL 41 HG13 0.05 -0.02 0.01 -0.04 0.97 0.97 2disA12 VAL 41 HG23 0.07 0.04 -0.01 -0.04 0.95 1.01 2disA12 TYR 42 H 0.35 0.24 0.17 -0.55 8.29 8.50 2disA12 TYR 42 HA 0.11 0.14 0.88 -0.75 4.56 4.93 2disA12 TYR 42 HB2 0.18 0.02 0.12 -0.04 3.06 3.33 2disA12 TYR 42 HB3 0.10 -0.01 -0.02 -0.04 2.98 3.01 2disA12 TYR 42 HD2 0.22 -0.07 -0.28 -0.04 7.15 6.97 2disA12 TYR 42 HE2 0.20 -0.02 -0.11 -0.04 6.85 6.89 2disA12 ALA 43 H 0.01 0.31 0.21 -0.55 8.40 8.39 2disA12 ALA 43 HA 0.06 -0.02 0.40 -0.75 4.34 4.03 2disA12 ALA 43 HB3 0.04 -0.01 -0.16 -0.04 1.41 1.24 2disA12 SER 44 H 0.02 -0.00 0.12 -0.55 8.46 8.05 2disA12 SER 44 HA -0.00 0.21 0.77 -0.75 4.49 4.72 2disA12 SER 44 HB2 0.01 -0.12 0.15 -0.04 3.95 3.94 2disA12 SER 44 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 2disA12 ALA 45 H 0.01 -0.09 0.07 -0.55 8.40 7.84 2disA12 ALA 45 HA -0.00 0.27 0.88 -0.75 4.34 4.74 2disA12 ALA 45 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 2disA12 ALA 46 H 0.00 -0.02 0.12 -0.55 8.40 7.95 2disA12 ALA 46 HA -0.01 0.17 0.49 -0.75 4.34 4.25 2disA12 ALA 46 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 2disA12 ASP 47 H -0.01 0.12 0.12 -0.55 8.40 8.08 2disA12 ASP 47 HA 0.01 0.02 0.33 -0.75 4.63 4.23 2disA12 ASP 47 HB2 -0.02 0.13 0.08 -0.04 2.71 2.86 2disA12 ASP 47 HB3 -0.02 -0.18 0.23 -0.04 2.70 2.69 2disA12 LYS 48 H -0.01 0.08 -0.24 -0.55 8.42 7.70 2disA12 LYS 48 HA 0.03 -0.06 0.45 -0.75 4.32 3.98 2disA12 LYS 48 HB2 0.03 0.07 0.05 -0.04 1.87 1.99 2disA12 LYS 48 HB3 0.04 0.27 0.05 -0.04 1.79 2.12 2disA12 LYS 48 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.31 2disA12 LYS 48 HG3 -0.01 -0.07 0.08 -0.04 1.46 1.42 2disA12 LYS 48 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.55 2disA12 LYS 48 HD3 0.02 0.11 0.01 -0.04 1.68 1.78 2disA12 LYS 48 HE2 0.02 0.03 -0.13 -0.04 2.99 2.87 2disA12 LYS 48 HE3 -0.03 -0.06 -0.17 -0.04 2.99 2.70 2disA12 MET 49 H 0.01 0.02 0.11 -0.55 8.47 8.07 2disA12 MET 49 HA -0.00 0.26 0.87 -0.75 4.52 4.89 2disA12 MET 49 HB2 -0.00 -0.06 0.05 -0.04 2.15 2.11 2disA12 MET 49 HB3 0.01 -0.08 0.16 -0.04 2.03 2.07 2disA12 MET 49 HG2 -0.01 0.05 0.05 -0.04 2.63 2.68 2disA12 MET 49 HG3 -0.00 -0.01 0.01 -0.04 2.56 2.51 2disA12 MET 49 HE3 0.00 -0.02 -0.04 -0.04 2.10 2.00 2disA12 LYS 50 H 0.02 -0.01 0.14 -0.55 8.42 8.01 2disA12 LYS 50 HA 0.01 0.29 0.86 -0.75 4.32 4.73 2disA12 LYS 50 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 2disA12 LYS 50 HB3 0.02 -0.02 0.09 -0.04 1.79 1.83 2disA12 LYS 50 HG2 0.02 0.02 0.18 -0.04 1.46 1.64 2disA12 LYS 50 HG3 0.01 0.03 0.06 -0.04 1.46 1.53 2disA12 LYS 50 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 2disA12 LYS 50 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 2disA12 LYS 50 HE2 0.01 0.00 0.04 -0.04 2.99 3.01 2disA12 LYS 50 HE3 0.01 0.01 0.02 -0.04 2.99 3.00 2disA12 ASN 51 H 0.03 0.01 -0.25 -0.55 8.53 7.78 2disA12 ASN 51 HA 0.04 0.15 0.88 -0.75 4.76 5.08 2disA12 ASN 51 HB2 0.06 -0.12 0.06 -0.04 2.88 2.84 2disA12 ASN 51 HB3 0.06 -0.03 0.18 -0.04 2.79 2.96 2disA12 ASN 51 HD21 0.14 -0.03 -0.02 -0.04 7.03 7.09 2disA12 ASN 51 HD22 0.11 -0.08 -0.02 -0.04 7.74 7.71 2disA12 ARG 52 H 0.05 0.07 0.12 -0.55 8.46 8.14 2disA12 ARG 52 HA 0.04 0.04 0.30 -0.75 4.34 3.96 2disA12 ARG 52 HB2 0.03 -0.00 0.07 -0.04 1.90 1.96 2disA12 ARG 52 HB3 0.02 0.01 0.12 -0.04 1.80 1.91 2disA12 ARG 52 HG2 0.04 -0.03 -0.05 -0.04 1.67 1.60 2disA12 ARG 52 HG3 0.05 -0.00 -0.35 -0.04 1.67 1.33 2disA12 ARG 52 HD2 -0.25 0.01 -0.08 -0.04 3.22 2.86 2disA12 ARG 52 HD3 -0.05 0.02 -0.05 -0.04 3.22 3.10 2disA12 GLY 53 H 0.05 0.08 0.11 -0.55 8.43 8.13 2disA12 GLY 53 HA2 0.04 0.23 0.68 -0.51 4.01 4.45 2disA12 GLY 53 HA3 0.05 0.09 0.47 -0.51 4.01 4.10 2disA12 PHE 54 H 0.10 0.49 0.00 -0.55 8.34 8.38 2disA12 PHE 54 HA -0.16 0.16 0.90 -0.75 4.62 4.76 2disA12 PHE 54 HB2 -0.30 -0.04 0.02 -0.04 3.15 2.79 2disA12 PHE 54 HB3 -0.23 -0.08 -0.13 -0.04 3.06 2.57 2disA12 PHE 54 HD2 -0.82 -0.07 -0.43 -0.04 7.28 5.92 2disA12 PHE 54 HE2 -1.75 -0.14 -0.14 -0.04 7.38 5.31 2disA12 PHE 54 HZ -2.91 -0.06 -0.13 -0.04 7.32 4.17 2disA12 ALA 55 H -1.93 0.71 0.36 -0.55 8.40 7.00 2disA12 ALA 55 HA -0.47 0.09 0.76 -0.75 4.34 3.96 2disA12 ALA 55 HB3 -0.25 0.02 -0.09 -0.04 1.41 1.05 2disA12 PHE 56 H -0.08 0.75 0.39 -0.55 8.34 8.84 2disA12 PHE 56 HA -0.17 0.29 1.04 -0.75 4.62 5.02 2disA12 PHE 56 HB2 0.11 0.10 0.18 -0.04 3.15 3.50 2disA12 PHE 56 HB3 0.08 -0.06 -0.03 -0.04 3.06 3.01 2disA12 PHE 56 HD2 0.21 0.01 -0.12 -0.04 7.28 7.33 2disA12 PHE 56 HE2 -0.25 -0.01 -0.13 -0.04 7.38 6.95 2disA12 PHE 56 HZ -0.01 0.03 -0.09 -0.04 7.32 7.21 2disA12 VAL 57 H 0.22 0.42 0.27 -0.55 8.24 8.60 2disA12 VAL 57 HA -0.04 0.16 1.09 -0.75 4.13 4.59 2disA12 VAL 57 HB 0.23 -0.07 0.14 -0.04 2.12 2.37 2disA12 VAL 57 HG13 -0.34 0.02 -0.17 -0.04 0.97 0.44 2disA12 VAL 57 HG23 -0.05 0.04 -0.24 -0.04 0.95 0.66 2disA12 GLU 58 H -0.07 0.67 0.38 -0.55 8.60 9.04 2disA12 GLU 58 HA 0.10 0.36 0.95 -0.75 4.29 4.95 2disA12 GLU 58 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2disA12 GLU 58 HB3 -0.04 -0.18 0.12 -0.04 1.99 1.85 2disA12 GLU 58 HG2 0.04 0.12 0.07 -0.04 2.34 2.54 2disA12 GLU 58 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.25 2disA12 TYR 59 H 0.21 0.70 0.28 -0.55 8.29 8.93 2disA12 TYR 59 HA 0.02 0.05 1.03 -0.75 4.56 4.91 2disA12 TYR 59 HB2 0.04 -0.02 -0.12 -0.04 3.06 2.92 2disA12 TYR 59 HB3 0.04 0.02 -0.21 -0.04 2.98 2.78 2disA12 TYR 59 HD2 0.03 0.04 -0.50 -0.04 7.15 6.67 2disA12 TYR 59 HE2 -0.01 0.01 -0.25 -0.04 6.85 6.56 2disA12 GLU 60 H 0.08 0.32 0.08 -0.55 8.60 8.53 2disA12 GLU 60 HA 0.06 0.01 0.34 -0.75 4.29 3.94 2disA12 GLU 60 HB2 0.05 -0.00 -0.00 -0.04 2.09 2.09 2disA12 GLU 60 HB3 0.03 0.01 0.04 -0.04 1.99 2.04 2disA12 GLU 60 HG2 0.07 0.26 0.09 -0.04 2.34 2.73 2disA12 GLU 60 HG3 0.07 -0.05 0.03 -0.04 2.34 2.35 2disA12 SER 61 H 0.13 0.17 -0.08 -0.55 8.46 8.13 2disA12 SER 61 HA 0.10 0.21 0.73 -0.75 4.49 4.78 2disA12 SER 61 HB2 0.09 0.06 0.21 -0.04 3.95 4.27 2disA12 SER 61 HB3 0.09 -0.17 0.09 -0.04 3.93 3.90 2disA12 HIS 62 H 0.18 0.31 0.20 -0.55 8.41 8.56 2disA12 HIS 62 HA 0.12 0.19 0.31 -0.75 4.63 4.49 2disA12 HIS 62 HB2 0.05 0.09 0.16 -0.04 3.26 3.53 2disA12 HIS 62 HB3 0.05 -0.06 0.03 -0.04 3.20 3.19 2disA12 HIS 62 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.90 2disA12 HIS 62 HE1 -0.11 -0.03 0.02 -0.04 7.75 7.59 2disA12 ARG 63 H 0.16 0.02 -0.59 -0.55 8.46 7.49 2disA12 ARG 63 HA 0.18 0.13 0.63 -0.75 4.34 4.52 2disA12 ARG 63 HB2 0.07 0.06 0.03 -0.04 1.90 2.02 2disA12 ARG 63 HB3 0.07 -0.01 0.03 -0.04 1.80 1.85 2disA12 ARG 63 HG2 0.03 0.05 -0.06 -0.04 1.67 1.65 2disA12 ARG 63 HG3 0.03 -0.08 -0.19 -0.04 1.67 1.40 2disA12 ARG 63 HD2 0.04 0.03 -0.03 -0.04 3.22 3.22 2disA12 ARG 63 HD3 0.08 -0.03 0.04 -0.04 3.22 3.27 2disA12 ALA 64 H 0.08 0.10 -0.08 -0.55 8.40 7.96 2disA12 ALA 64 HA -0.00 0.07 0.31 -0.75 4.34 3.96 2disA12 ALA 64 HB3 0.15 0.04 0.09 -0.04 1.41 1.64 2disA12 ALA 65 H -0.06 0.23 -0.88 -0.55 8.40 7.15 2disA12 ALA 65 HA -1.13 0.14 0.56 -0.75 4.34 3.16 2disA12 ALA 65 HB3 -0.16 0.04 -0.16 -0.04 1.41 1.08 2disA12 ALA 66 H 0.06 0.23 -0.01 -0.55 8.40 8.13 2disA12 ALA 66 HA -0.22 0.05 0.46 -0.75 4.34 3.87 2disA12 ALA 66 HB3 0.33 0.01 0.16 -0.04 1.41 1.87 2disA12 MET 67 H -0.05 0.76 -0.07 -0.55 8.47 8.55 2disA12 MET 67 HA -0.05 0.11 0.65 -0.75 4.52 4.47 2disA12 MET 67 HB2 -0.03 0.00 0.05 -0.04 2.15 2.14 2disA12 MET 67 HB3 -0.01 -0.04 0.01 -0.04 2.03 1.95 2disA12 MET 67 HG2 -0.02 0.05 -0.26 -0.04 2.63 2.37 2disA12 MET 67 HG3 -0.06 0.13 -0.26 -0.04 2.56 2.33 2disA12 MET 67 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 2disA12 ALA 68 H -0.22 0.12 -0.69 -0.55 8.40 7.06 2disA12 ALA 68 HA -0.11 0.12 0.53 -0.75 4.34 4.13 2disA12 ALA 68 HB3 -0.33 -0.00 0.10 -0.04 1.41 1.13 2disA12 ARG 69 H -0.25 0.26 -0.43 -0.55 8.46 7.49 2disA12 ARG 69 HA -0.17 0.12 0.53 -0.75 4.34 4.06 2disA12 ARG 69 HB2 -0.30 0.02 -0.08 -0.04 1.90 1.50 2disA12 ARG 69 HB3 -0.42 0.03 -0.03 -0.04 1.80 1.33 2disA12 ARG 69 HG2 -0.48 0.12 0.16 -0.04 1.67 1.43 2disA12 ARG 69 HG3 -0.24 -0.11 0.07 -0.04 1.67 1.35 2disA12 ARG 69 HD2 -0.44 -0.02 -0.07 -0.04 3.22 2.64 2disA12 ARG 69 HD3 -1.14 -0.07 -0.01 -0.04 3.22 1.96 2disA12 ARG 70 H -0.13 0.23 -0.22 -0.55 8.46 7.79 2disA12 ARG 70 HA -0.07 0.06 0.43 -0.75 4.34 4.00 2disA12 ARG 70 HB2 -0.04 -0.01 0.15 -0.04 1.90 1.95 2disA12 ARG 70 HB3 -0.06 0.05 0.15 -0.04 1.80 1.89 2disA12 ARG 70 HG2 -0.06 0.30 0.00 -0.04 1.67 1.88 2disA12 ARG 70 HG3 -0.04 0.00 -0.36 -0.04 1.67 1.23 2disA12 ARG 70 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 2disA12 ARG 70 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 2disA12 LYS 71 H -0.08 0.10 -1.06 -0.55 8.42 6.82 2disA12 LYS 71 HA -0.04 0.14 0.73 -0.75 4.32 4.39 2disA12 LYS 71 HB2 -0.05 0.02 0.03 -0.04 1.87 1.83 2disA12 LYS 71 HB3 -0.05 0.18 -0.01 -0.04 1.79 1.87 2disA12 LYS 71 HG2 -0.04 -0.05 0.06 -0.04 1.46 1.39 2disA12 LYS 71 HG3 -0.03 -0.06 0.09 -0.04 1.46 1.41 2disA12 LYS 71 HD2 -0.03 -0.10 0.06 -0.04 1.69 1.58 2disA12 LYS 71 HD3 -0.03 0.17 0.14 -0.04 1.68 1.92 2disA12 LYS 71 HE2 -0.04 0.01 0.13 -0.04 2.99 3.05 2disA12 LYS 71 HE3 -0.03 -0.13 0.05 -0.04 2.99 2.85 2disA12 LEU 72 H -0.07 0.29 -0.17 -0.55 8.37 7.88 2disA12 LEU 72 HA -0.04 0.07 0.88 -0.75 4.35 4.50 2disA12 LEU 72 HB2 -0.06 -0.00 -0.02 -0.04 1.64 1.52 2disA12 LEU 72 HB3 -0.05 0.02 0.04 -0.04 1.64 1.62 2disA12 LEU 72 HG -0.06 0.04 -0.19 -0.04 1.64 1.38 2disA12 LEU 72 HD13 -0.04 -0.00 -0.14 -0.04 0.93 0.70 2disA12 LEU 72 HD23 -0.06 0.03 -0.18 -0.04 0.89 0.65 2disA12 MET 73 H -0.06 0.16 0.00 -0.55 8.47 8.03 2disA12 MET 73 HA -0.04 0.05 0.60 -0.75 4.52 4.37 2disA12 MET 73 HB2 -0.07 0.11 0.15 -0.04 2.15 2.30 2disA12 MET 73 HB3 -0.04 0.01 0.07 -0.04 2.03 2.03 2disA12 MET 73 HG2 -0.08 0.11 0.09 -0.04 2.63 2.71 2disA12 MET 73 HG3 -0.06 -0.07 0.01 -0.04 2.56 2.40 2disA12 MET 73 HE3 -0.02 0.05 0.17 -0.04 2.10 2.25 2disA12 PRO 74 HA -0.01 0.09 0.39 -0.51 4.44 4.39 2disA12 PRO 74 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 2disA12 PRO 74 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 2disA12 PRO 74 HG2 -0.03 -0.07 -0.11 -0.04 2.03 1.79 2disA12 PRO 74 HG3 -0.02 0.11 0.02 -0.04 2.03 2.10 2disA12 PRO 74 HD2 -0.04 -0.07 -0.26 -0.04 3.68 3.27 2disA12 PRO 74 HD3 -0.03 0.16 0.09 -0.04 3.65 3.83 2disA12 GLY 75 H -0.02 0.12 -1.09 -0.55 8.43 6.89 2disA12 GLY 75 HA2 -0.02 0.25 0.34 -0.51 4.01 4.06 2disA12 GLY 75 HA3 -0.01 0.05 0.44 -0.51 4.01 3.99 2disA12 ARG 76 H -0.02 0.00 -0.35 -0.55 8.46 7.54 2disA12 ARG 76 HA -0.02 0.07 0.33 -0.75 4.34 3.96 2disA12 ARG 76 HB2 -0.03 0.09 0.07 -0.04 1.90 2.00 2disA12 ARG 76 HB3 -0.02 -0.02 -0.00 -0.04 1.80 1.71 2disA12 ARG 76 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.60 2disA12 ARG 76 HG3 -0.02 -0.04 -0.07 -0.04 1.67 1.50 2disA12 ARG 76 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 2disA12 ARG 76 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.13 2disA12 ILE 77 H -0.04 0.05 -0.16 -0.55 8.25 7.56 2disA12 ILE 77 HA -0.04 0.13 0.83 -0.75 4.18 4.34 2disA12 ILE 77 HB -0.06 0.01 0.04 -0.04 1.89 1.84 2disA12 ILE 77 HG12 -0.06 0.00 0.01 -0.04 1.49 1.40 2disA12 ILE 77 HG13 -0.04 0.01 -0.07 -0.04 1.21 1.06 2disA12 ILE 77 HG23 -0.10 -0.03 -0.14 -0.04 0.93 0.62 2disA12 ILE 77 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.80 2disA12 GLN 78 H -0.06 0.15 0.15 -0.55 8.47 8.16 2disA12 GLN 78 HA -0.04 0.23 0.87 -0.75 4.36 4.67 2disA12 GLN 78 HB2 -0.01 -0.11 -0.11 -0.04 2.15 1.88 2disA12 GLN 78 HB3 0.03 0.05 -0.44 -0.04 2.02 1.61 2disA12 GLN 78 HG2 0.00 0.07 -0.26 -0.04 2.40 2.17 2disA12 GLN 78 HG3 -0.01 0.04 -0.44 -0.04 2.39 1.94 2disA12 GLN 78 HE21 0.01 0.01 -0.10 -0.04 6.97 6.86 2disA12 GLN 78 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 2disA12 LEU 79 H -0.05 0.71 0.14 -0.55 8.37 8.63 2disA12 LEU 79 HA -0.55 0.11 0.89 -0.75 4.35 4.05 2disA12 LEU 79 HB2 -0.11 0.14 0.09 -0.04 1.64 1.71 2disA12 LEU 79 HB3 -1.23 -0.05 -0.04 -0.04 1.64 0.28 2disA12 LEU 79 HG -0.24 0.03 -0.21 -0.04 1.64 1.19 2disA12 LEU 79 HD13 -0.27 -0.01 -0.16 -0.04 0.93 0.45 2disA12 LEU 79 HD23 -0.57 0.01 -0.16 -0.04 0.89 0.13 2disA12 TRP 80 H -0.48 0.23 0.14 -0.55 7.97 7.32 2disA12 TRP 80 HA -0.05 0.04 0.32 -0.75 4.62 4.17 2disA12 TRP 80 HB2 -0.30 0.21 0.10 -0.04 3.23 3.21 2disA12 TRP 80 HB3 -0.17 -0.01 0.18 -0.04 3.23 3.18 2disA12 TRP 80 HD1 -0.06 0.02 0.02 -0.04 7.22 7.16 2disA12 TRP 80 HE1 -0.05 -0.00 -0.04 -0.04 10.20 10.06 2disA12 TRP 80 HE3 -0.15 0.21 -0.16 -0.04 7.59 7.45 2disA12 TRP 80 HZ2 -0.06 -0.03 -0.44 -0.04 7.44 6.87 2disA12 TRP 80 HZ3 -0.09 0.04 -0.10 -0.04 7.13 6.95 2disA12 TRP 80 HH2 -0.08 -0.04 -0.11 -0.04 7.19 6.92 2disA12 GLY 81 H 0.05 0.11 -0.37 -0.55 8.43 7.67 2disA12 GLY 81 HA2 0.09 0.01 0.18 -0.51 4.01 3.78 2disA12 GLY 81 HA3 0.18 0.09 0.40 -0.51 4.01 4.17 2disA12 HIS 82 H 0.26 0.28 -0.90 -0.55 8.41 7.51 2disA12 HIS 82 HA 0.06 0.09 0.87 -0.75 4.63 4.90 2disA12 HIS 82 HB2 0.20 0.18 0.15 -0.04 3.26 3.76 2disA12 HIS 82 HB3 0.10 0.11 0.03 -0.04 3.20 3.40 2disA12 HIS 82 HD2 0.07 -0.04 -0.06 -0.04 6.97 6.89 2disA12 HIS 82 HE1 0.05 -0.05 -0.01 -0.04 7.75 7.69 2disA12 GLN 83 H 0.05 0.08 0.15 -0.55 8.47 8.20 2disA12 GLN 83 HA 0.03 0.05 0.46 -0.75 4.36 4.14 2disA12 GLN 83 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2disA12 GLN 83 HB3 0.02 -0.05 0.13 -0.04 2.02 2.09 2disA12 GLN 83 HG2 0.02 -0.02 -0.17 -0.04 2.40 2.20 2disA12 GLN 83 HG3 0.01 0.08 0.12 -0.04 2.39 2.56 2disA12 GLN 83 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 2disA12 GLN 83 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.60 2disA12 ILE 84 H 0.01 0.25 0.32 -0.55 8.25 8.29 2disA12 ILE 84 HA 0.04 0.31 0.94 -0.75 4.18 4.71 2disA12 ILE 84 HB -0.02 -0.05 -0.06 -0.04 1.89 1.72 2disA12 ILE 84 HG12 -0.08 -0.13 -0.15 -0.04 1.49 1.09 2disA12 ILE 84 HG13 -0.03 0.07 0.20 -0.04 1.21 1.41 2disA12 ILE 84 HG23 0.02 0.01 -0.34 -0.04 0.93 0.57 2disA12 ILE 84 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.56 2disA12 ALA 85 H 0.04 0.49 0.35 -0.55 8.40 8.73 2disA12 ALA 85 HA 0.01 0.30 1.04 -0.75 4.34 4.94 2disA12 ALA 85 HB3 0.07 -0.02 0.03 -0.04 1.41 1.45 2disA12 VAL 86 H 0.00 0.29 0.18 -0.55 8.24 8.16 2disA12 VAL 86 HA 0.06 0.42 1.07 -0.75 4.13 4.93 2disA12 VAL 86 HB -0.10 -0.07 -0.05 -0.04 2.12 1.86 2disA12 VAL 86 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.70 2disA12 VAL 86 HG23 -0.08 0.04 -0.12 -0.04 0.95 0.75 2disA12 ASP 87 H 0.18 0.55 0.34 -0.55 8.40 8.93 2disA12 ASP 87 HA -0.09 0.16 0.83 -0.75 4.63 4.77 2disA12 ASP 87 HB2 -0.00 0.04 -0.17 -0.04 2.71 2.53 2disA12 ASP 87 HB3 -0.07 0.01 -0.05 -0.04 2.70 2.55 2disA12 TRP 88 H 0.11 0.15 0.14 -0.55 7.97 7.82 2disA12 TRP 88 HA 0.09 0.04 0.53 -0.75 4.62 4.53 2disA12 TRP 88 HB2 0.01 0.01 0.14 -0.04 3.23 3.35 2disA12 TRP 88 HB3 0.04 0.00 -0.12 -0.04 3.23 3.10 2disA12 TRP 88 HD1 0.01 0.00 0.03 -0.04 7.22 7.23 2disA12 TRP 88 HE1 0.02 0.01 0.02 -0.04 10.20 10.21 2disA12 TRP 88 HE3 0.07 -0.11 0.11 -0.04 7.59 7.62 2disA12 TRP 88 HZ2 0.05 -0.01 0.03 -0.04 7.44 7.48 2disA12 TRP 88 HZ3 -0.00 -0.02 -0.02 -0.04 7.13 7.04 2disA12 TRP 88 HH2 0.08 0.02 -0.01 -0.04 7.19 7.24 2disA12 ALA 89 H 0.60 0.24 0.27 -0.55 8.40 8.96 2disA12 ALA 89 HA 0.44 0.08 0.45 -0.75 4.34 4.56 2disA12 ALA 89 HB3 0.49 -0.00 -0.02 -0.04 1.41 1.84 2disA12 GLU 90 H 0.24 0.14 -0.00 -0.55 8.60 8.44 2disA12 GLU 90 HA 0.06 0.16 0.48 -0.75 4.29 4.23 2disA12 GLU 90 HB2 0.02 -0.06 -0.16 -0.04 2.09 1.85 2disA12 GLU 90 HB3 0.07 0.15 -0.09 -0.04 1.99 2.08 2disA12 GLU 90 HG2 0.06 0.01 0.04 -0.04 2.34 2.41 2disA12 GLU 90 HG3 0.02 -0.01 -0.12 -0.04 2.34 2.19 2disA12 PRO 91 HA -0.34 0.09 0.47 -0.51 4.44 4.15 2disA12 PRO 91 HB2 -0.14 0.07 0.01 -0.04 2.28 2.18 2disA12 PRO 91 HB3 -0.24 0.02 0.09 -0.04 2.02 1.84 2disA12 PRO 91 HG2 -0.06 -0.01 0.14 -0.04 2.03 2.07 2disA12 PRO 91 HG3 -0.07 0.06 0.07 -0.04 2.03 2.06 2disA12 PRO 91 HD2 -0.01 0.14 0.15 -0.04 3.68 3.91 2disA12 PRO 91 HD3 -0.02 0.16 0.03 -0.04 3.65 3.76 2disA12 GLU 92 H -0.05 0.16 -0.04 -0.55 8.60 8.12 2disA12 GLU 92 HA -0.04 0.15 0.68 -0.75 4.29 4.33 2disA12 GLU 92 HB2 -0.03 0.00 -0.01 -0.04 2.09 2.01 2disA12 GLU 92 HB3 -0.05 0.15 -0.05 -0.04 1.99 2.00 2disA12 GLU 92 HG2 -0.04 -0.03 0.15 -0.04 2.34 2.39 2disA12 GLU 92 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 2disA12 ILE 93 H -0.01 0.21 0.11 -0.55 8.25 8.00 2disA12 ILE 93 HA -0.00 0.24 0.94 -0.75 4.18 4.59 2disA12 ILE 93 HB -0.00 -0.04 -0.03 -0.04 1.89 1.78 2disA12 ILE 93 HG12 0.01 0.07 -0.10 -0.04 1.49 1.43 2disA12 ILE 93 HG13 -0.00 -0.07 -0.38 -0.04 1.21 0.73 2disA12 ILE 93 HG23 0.01 -0.01 0.04 -0.04 0.93 0.92 2disA12 ILE 93 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 2disA12 ASP 94 H 0.00 0.22 0.12 -0.55 8.40 8.20 2disA12 ASP 94 HA -0.00 0.11 0.56 -0.75 4.63 4.54 2disA12 ASP 94 HB2 0.00 0.08 0.20 -0.04 2.71 2.95 2disA12 ASP 94 HB3 0.00 -0.09 0.27 -0.04 2.70 2.84 2disA12 VAL 95 H -0.00 0.44 -0.81 -0.55 8.24 7.32 2disA12 VAL 95 HA 0.00 0.23 0.02 -0.75 4.13 3.63 2disA12 VAL 95 HB -0.00 -0.03 -0.03 -0.04 2.12 2.03 2disA12 VAL 95 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.91 2disA12 VAL 95 HG23 0.00 0.02 -0.09 -0.04 0.95 0.84 2disA12 ASP 96 H -0.00 0.05 -0.47 -0.55 8.40 7.43 2disA12 ASP 96 HA 0.00 0.06 0.31 -0.75 4.63 4.25 2disA12 ASP 96 HB2 -0.00 0.03 -0.01 -0.04 2.71 2.69 2disA12 ASP 96 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 2disA12 GLU 97 H 0.00 0.10 -0.14 -0.55 8.60 8.02 2disA12 GLU 97 HA 0.00 0.11 0.64 -0.75 4.29 4.29 2disA12 GLU 97 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 2disA12 GLU 97 HB3 0.00 -0.05 0.07 -0.04 1.99 1.97 2disA12 GLU 97 HG2 0.00 0.07 0.20 -0.04 2.34 2.58 2disA12 GLU 97 HG3 0.00 0.06 -0.03 -0.04 2.34 2.33 2disA12 ASP 98 H 0.00 0.56 0.06 -0.55 8.40 8.48 2disA12 ASP 98 HA 0.00 0.06 0.70 -0.75 4.63 4.64 2disA12 ASP 98 HB2 0.00 -0.05 -0.01 -0.04 2.71 2.62 2disA12 ASP 98 HB3 0.00 0.04 -0.07 -0.04 2.70 2.63 2disA12 VAL 99 H 0.00 -0.01 0.14 -0.55 8.24 7.82 2disA12 VAL 99 HA 0.00 0.15 0.87 -0.75 4.13 4.40 2disA12 VAL 99 HB -0.00 0.09 -0.02 -0.04 2.12 2.14 2disA12 VAL 99 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.91 2disA12 VAL 99 HG23 -0.00 -0.02 -0.06 -0.04 0.95 0.82 2disA12 MET 100 H -0.00 -0.08 0.15 -0.55 8.47 7.98 2disA12 MET 100 HA -0.01 0.14 0.48 -0.75 4.52 4.38 2disA12 MET 100 HB2 -0.00 -0.00 0.06 -0.04 2.15 2.16 2disA12 MET 100 HB3 -0.01 -0.04 0.06 -0.04 2.03 2.00 2disA12 MET 100 HG2 -0.01 -0.04 0.01 -0.04 2.63 2.55 2disA12 MET 100 HG3 -0.01 0.04 0.02 -0.04 2.56 2.56 2disA12 MET 100 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 2disA12 GLU 101 H -0.01 0.15 0.04 -0.55 8.60 8.23 2disA12 GLU 101 HA 0.01 0.24 0.88 -0.75 4.29 4.66 2disA12 GLU 101 HB2 0.00 0.00 0.05 -0.04 2.09 2.11 2disA12 GLU 101 HB3 0.01 0.07 -0.06 -0.04 1.99 1.98 2disA12 GLU 101 HG2 -0.03 -0.07 0.15 -0.04 2.34 2.36 2disA12 GLU 101 HG3 -0.04 -0.01 0.17 -0.04 2.34 2.42 2disA12 THR 102 H 0.00 0.31 -0.07 -0.55 8.28 7.97 2disA12 THR 102 HA -0.01 0.11 0.98 -0.75 4.39 4.72 2disA12 THR 102 HB -0.00 -0.03 -0.07 -0.04 4.32 4.18 2disA12 THR 102 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 2disA12 VAL 103 H -0.00 -0.09 0.18 -0.55 8.24 7.78 2disA12 VAL 103 HA 0.00 0.26 0.88 -0.75 4.13 4.52 2disA12 VAL 103 HB 0.01 0.05 -0.13 -0.04 2.12 2.01 2disA12 VAL 103 HG13 0.00 -0.03 -0.01 -0.04 0.97 0.89 2disA12 VAL 103 HG23 0.00 0.01 -0.03 -0.04 0.95 0.90 2disA12 SER 104 H -0.00 -0.20 0.19 -0.55 8.46 7.90 2disA12 SER 104 HA 0.00 0.28 0.95 -0.75 4.49 4.97 2disA12 SER 104 HB2 0.00 0.02 -0.02 -0.04 3.95 3.91 2disA12 SER 104 HB3 -0.00 -0.08 0.08 -0.04 3.93 3.88 2disA12 GLY 105 H -0.00 -0.08 0.10 -0.55 8.43 7.90 2disA12 GLY 105 HA2 -0.00 0.04 0.27 -0.51 4.01 3.80 2disA12 GLY 105 HA3 -0.00 0.24 0.86 -0.51 4.01 4.60 2disA12 PRO 106 HA -0.01 0.05 0.47 -0.51 4.44 4.45 2disA12 PRO 106 HB2 -0.01 0.12 -0.05 -0.04 2.28 2.30 2disA12 PRO 106 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2disA12 PRO 106 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 2disA12 PRO 106 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 2disA12 PRO 106 HD2 -0.01 0.14 0.19 -0.04 3.68 3.97 2disA12 PRO 106 HD3 -0.01 -0.13 0.27 -0.04 3.65 3.74 2disA12 SER 107 H -0.01 0.15 0.18 -0.55 8.46 8.24 2disA12 SER 107 HA -0.00 0.00 0.40 -0.75 4.49 4.13 2disA12 SER 107 HB2 -0.00 0.05 0.16 -0.04 3.95 4.11 2disA12 SER 107 HB3 -0.00 0.05 0.13 -0.04 3.93 4.06 2disA12 SER 108 H -0.01 0.15 0.26 -0.55 8.46 8.32 2disA12 SER 108 HA -0.01 0.09 0.36 -0.75 4.49 4.18 2disA12 SER 108 HB2 -0.00 -0.11 0.16 -0.04 3.95 3.95 2disA12 SER 108 HB3 -0.01 0.02 0.01 -0.04 3.93 3.92 2disA12 GLY 109 H -0.00 0.02 -0.11 -0.55 8.43 7.79 2disA12 GLY 109 HA2 -0.00 0.19 0.41 -0.51 4.01 4.10 2disA12 GLY 109 HA3 -0.00 0.02 0.14 -0.51 4.01 3.66