============================================================================= 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. TYR 3 0.840 -5.994 -4.850 -13.323 -99.200 -91.000 PHE 16 1.000 -0.708 3.273 -1.989 -99.200 -91.000 PHE 31 1.000 1.846 0.391 -8.164 -99.200 -91.000 HIS 39 0.900 2.593 9.559 -3.075 -99.200 -91.000 PHE 43 1.000 5.147 -4.079 -3.770 -99.200 -91.000 HIS 61 0.900 7.503 0.991 -6.529 -99.200 -91.000 PHE 76 1.000 2.940 -6.572 -8.822 -99.200 -91.000 TYR 85 0.840 2.507 -10.795 -3.052 -99.200 -91.000 PHE 87 1.000 0.021 -1.849 -4.240 -99.200 -91.000 TYR 88 0.840 5.679 0.810 4.741 -99.200 -91.000 HIS 92 0.900 4.046 10.792 0.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ninA12 GLU 1 HA -0.09 -0.14 0.22 -0.75 4.29 3.53 1ninA12 GLU 1 HB2 -0.15 0.02 0.02 -0.04 2.09 1.94 1ninA12 GLU 1 HB3 -0.17 0.02 -0.14 -0.04 1.99 1.66 1ninA12 GLU 1 HG2 -0.05 0.04 0.03 -0.04 2.34 2.33 1ninA12 GLU 1 HG3 -0.06 0.03 -0.01 -0.04 2.34 2.26 1ninA12 THR 2 H -0.06 0.05 -0.06 -0.55 8.28 7.66 1ninA12 THR 2 HA 0.03 0.03 -0.84 -0.75 4.39 2.85 1ninA12 THR 2 HB 0.00 -0.02 -0.08 -0.04 4.32 4.18 1ninA12 THR 2 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1ninA12 TYR 3 H 0.06 0.70 0.54 -0.55 8.29 9.04 1ninA12 TYR 3 HA -0.02 -0.02 0.46 -0.75 4.56 4.22 1ninA12 TYR 3 HB2 -0.04 -0.10 0.24 -0.04 3.06 3.12 1ninA12 TYR 3 HB3 -0.02 -0.01 0.03 -0.04 2.98 2.94 1ninA12 TYR 3 HD2 0.01 0.01 0.11 -0.04 7.15 7.23 1ninA12 TYR 3 HE2 0.02 -0.13 0.04 -0.04 6.85 6.74 1ninA12 THR 4 H 0.02 0.12 0.23 -0.55 8.28 8.10 1ninA12 THR 4 HA -0.04 -0.05 0.42 -0.75 4.39 3.97 1ninA12 THR 4 HB 0.01 -0.02 0.20 -0.04 4.32 4.47 1ninA12 THR 4 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 1ninA12 VAL 5 H -0.12 0.49 0.46 -0.55 8.24 8.52 1ninA12 VAL 5 HA -0.01 0.21 0.99 -0.75 4.13 4.57 1ninA12 VAL 5 HB -0.28 0.11 0.17 -0.04 2.12 2.08 1ninA12 VAL 5 HG13 0.15 -0.02 -0.25 -0.04 0.97 0.81 1ninA12 VAL 5 HG23 -0.06 0.04 -0.13 -0.04 0.95 0.76 1ninA12 LYS 6 H -0.00 0.87 0.39 -0.55 8.42 9.12 1ninA12 LYS 6 HA -0.05 0.11 0.93 -0.75 4.32 4.56 1ninA12 LYS 6 HB2 -0.02 -0.00 -0.00 -0.04 1.87 1.80 1ninA12 LYS 6 HB3 -0.02 -0.00 0.20 -0.04 1.79 1.92 1ninA12 LYS 6 HG2 -0.04 0.08 0.02 -0.04 1.46 1.48 1ninA12 LYS 6 HG3 -0.06 -0.02 -0.09 -0.04 1.46 1.25 1ninA12 LYS 6 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 1ninA12 LYS 6 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1ninA12 LYS 6 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1ninA12 LYS 6 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1ninA12 LEU 7 H -0.12 0.69 0.33 -0.55 8.37 8.72 1ninA12 LEU 7 HA -0.72 0.16 0.77 -0.75 4.35 3.80 1ninA12 LEU 7 HB2 -0.21 -0.10 0.18 -0.04 1.64 1.48 1ninA12 LEU 7 HB3 -0.97 0.02 0.02 -0.04 1.64 0.67 1ninA12 LEU 7 HG -0.09 0.04 -0.20 -0.04 1.64 1.34 1ninA12 LEU 7 HD13 0.06 -0.02 -0.35 -0.04 0.93 0.58 1ninA12 LEU 7 HD23 -0.26 0.01 -0.19 -0.04 0.89 0.41 1ninA12 GLY 8 H -0.27 0.40 0.08 -0.55 8.43 8.10 1ninA12 GLY 8 HA2 -0.13 -0.09 0.53 -0.51 4.01 3.82 1ninA12 GLY 8 HA3 -0.08 0.10 0.72 -0.51 4.01 4.24 1ninA12 SER 9 H -0.05 0.77 0.10 -0.55 8.46 8.73 1ninA12 SER 9 HA -0.02 0.17 0.76 -0.75 4.49 4.64 1ninA12 SER 9 HB2 -0.02 0.00 0.14 -0.04 3.95 4.03 1ninA12 SER 9 HB3 -0.01 0.01 0.10 -0.04 3.93 3.98 1ninA12 ASP 10 H -0.02 0.29 -0.32 -0.55 8.40 7.80 1ninA12 ASP 10 HA -0.01 0.02 0.22 -0.75 4.63 4.10 1ninA12 ASP 10 HB2 -0.01 0.03 -0.08 -0.04 2.71 2.60 1ninA12 ASP 10 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.69 1ninA12 LYS 11 H -0.01 0.49 0.51 -0.55 8.42 8.85 1ninA12 LYS 11 HA -0.01 0.11 0.51 -0.75 4.32 4.17 1ninA12 LYS 11 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 1ninA12 LYS 11 HB3 -0.01 0.04 0.26 -0.04 1.79 2.04 1ninA12 LYS 11 HG2 -0.01 -0.01 0.14 -0.04 1.46 1.54 1ninA12 LYS 11 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 1ninA12 LYS 11 HD2 -0.01 -0.01 0.09 -0.04 1.69 1.72 1ninA12 LYS 11 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.68 1ninA12 LYS 11 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1ninA12 LYS 11 HE3 -0.01 0.00 0.05 -0.04 2.99 2.99 1ninA12 GLY 12 H -0.02 0.62 -0.34 -0.55 8.43 8.14 1ninA12 GLY 12 HA2 -0.03 0.06 0.27 -0.51 4.01 3.80 1ninA12 GLY 12 HA3 -0.03 0.09 0.50 -0.51 4.01 4.06 1ninA12 LEU 13 H -0.02 0.58 -0.43 -0.55 8.37 7.94 1ninA12 LEU 13 HA -0.03 0.02 0.26 -0.75 4.35 3.85 1ninA12 LEU 13 HB2 -0.02 0.05 -0.04 -0.04 1.64 1.59 1ninA12 LEU 13 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 1ninA12 LEU 13 HG -0.02 0.23 0.07 -0.04 1.64 1.88 1ninA12 LEU 13 HD13 -0.01 0.02 0.07 -0.04 0.93 0.97 1ninA12 LEU 13 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1ninA12 LEU 14 H -0.06 0.12 0.04 -0.55 8.37 7.93 1ninA12 LEU 14 HA -0.11 0.11 0.49 -0.75 4.35 4.08 1ninA12 LEU 14 HB2 -0.07 0.06 0.22 -0.04 1.64 1.81 1ninA12 LEU 14 HB3 -0.14 0.00 0.18 -0.04 1.64 1.64 1ninA12 LEU 14 HG -0.15 0.06 0.04 -0.04 1.64 1.55 1ninA12 LEU 14 HD13 -0.21 -0.02 0.03 -0.04 0.93 0.69 1ninA12 LEU 14 HD23 -0.60 -0.00 -0.03 -0.04 0.89 0.21 1ninA12 VAL 15 H -0.08 0.42 -0.01 -0.55 8.24 8.03 1ninA12 VAL 15 HA 0.04 0.25 0.68 -0.75 4.13 4.34 1ninA12 VAL 15 HB -0.02 -0.05 -0.09 -0.04 2.12 1.91 1ninA12 VAL 15 HG13 0.04 0.04 -0.03 -0.04 0.97 0.98 1ninA12 VAL 15 HG23 -0.00 -0.01 -0.26 -0.04 0.95 0.64 1ninA12 PHE 16 H 0.17 0.20 0.13 -0.55 8.34 8.29 1ninA12 PHE 16 HA 0.00 0.26 0.94 -0.75 4.62 5.07 1ninA12 PHE 16 HB2 0.04 0.23 0.12 -0.04 3.15 3.49 1ninA12 PHE 16 HB3 0.10 -0.06 0.11 -0.04 3.06 3.17 1ninA12 PHE 16 HD2 0.11 0.01 -0.40 -0.04 7.28 6.96 1ninA12 PHE 16 HE2 0.09 0.09 -0.25 -0.04 7.38 7.27 1ninA12 PHE 16 HZ 0.06 -0.04 -0.23 -0.04 7.32 7.07 1ninA12 GLU 17 H 0.00 0.81 0.28 -0.55 8.60 9.15 1ninA12 GLU 17 HA 0.06 -0.06 0.92 -0.75 4.29 4.45 1ninA12 GLU 17 HB2 0.01 -0.04 -0.14 -0.04 2.09 1.87 1ninA12 GLU 17 HB3 -0.01 0.10 0.13 -0.04 1.99 2.17 1ninA12 GLU 17 HG2 0.01 0.05 -0.11 -0.04 2.34 2.25 1ninA12 GLU 17 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1ninA12 PRO 18 HA 0.05 0.02 0.44 -0.51 4.44 4.44 1ninA12 PRO 18 HB2 0.03 0.05 0.15 -0.04 2.28 2.46 1ninA12 PRO 18 HB3 0.03 0.01 0.15 -0.04 2.02 2.16 1ninA12 PRO 18 HG2 0.04 0.05 0.10 -0.04 2.03 2.18 1ninA12 PRO 18 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 1ninA12 PRO 18 HD2 0.04 0.22 0.63 -0.04 3.68 4.52 1ninA12 PRO 18 HD3 0.03 0.05 -0.04 -0.04 3.65 3.64 1ninA12 ALA 19 H 0.10 0.39 0.30 -0.55 8.40 8.65 1ninA12 ALA 19 HA 0.20 -0.01 0.36 -0.75 4.34 4.13 1ninA12 ALA 19 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 1ninA12 LYS 20 H 0.04 0.11 -0.04 -0.55 8.42 7.98 1ninA12 LYS 20 HA -0.00 0.20 0.98 -0.75 4.32 4.74 1ninA12 LYS 20 HB2 -0.01 -0.03 0.14 -0.04 1.87 1.93 1ninA12 LYS 20 HB3 -0.03 -0.00 -0.08 -0.04 1.79 1.64 1ninA12 LYS 20 HG2 -0.04 0.06 -0.21 -0.04 1.46 1.22 1ninA12 LYS 20 HG3 -0.01 -0.07 -0.14 -0.04 1.46 1.20 1ninA12 LYS 20 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 1ninA12 LYS 20 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.55 1ninA12 LYS 20 HE2 -0.06 0.03 -0.15 -0.04 2.99 2.77 1ninA12 LYS 20 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.79 1ninA12 LEU 21 H 0.05 0.86 0.35 -0.55 8.37 9.09 1ninA12 LEU 21 HA -0.07 0.12 0.85 -0.75 4.35 4.50 1ninA12 LEU 21 HB2 0.09 0.04 -0.06 -0.04 1.64 1.67 1ninA12 LEU 21 HB3 0.15 -0.02 0.21 -0.04 1.64 1.93 1ninA12 LEU 21 HG -0.03 0.02 -0.04 -0.04 1.64 1.55 1ninA12 LEU 21 HD13 -0.12 -0.03 -0.27 -0.04 0.93 0.47 1ninA12 LEU 21 HD23 -0.53 0.01 -0.06 -0.04 0.89 0.27 1ninA12 THR 22 H -0.14 0.20 0.11 -0.55 8.28 7.91 1ninA12 THR 22 HA -0.07 0.10 0.95 -0.75 4.39 4.62 1ninA12 THR 22 HB -0.09 -0.03 0.22 -0.04 4.32 4.39 1ninA12 THR 22 HG23 -0.04 -0.01 0.00 -0.04 1.22 1.13 1ninA12 ILE 23 H -0.10 0.15 0.10 -0.55 8.25 7.85 1ninA12 ILE 23 HA -0.12 0.09 0.48 -0.75 4.18 3.88 1ninA12 ILE 23 HB 0.07 -0.09 0.11 -0.04 1.89 1.93 1ninA12 ILE 23 HG12 -0.18 -0.04 -0.19 -0.04 1.49 1.04 1ninA12 ILE 23 HG13 -0.06 -0.03 -0.42 -0.04 1.21 0.65 1ninA12 ILE 23 HG23 0.06 0.02 -0.15 -0.04 0.93 0.81 1ninA12 ILE 23 HD13 -0.22 0.02 -0.05 -0.04 0.88 0.59 1ninA12 LYS 24 H 0.10 0.07 0.12 -0.55 8.42 8.15 1ninA12 LYS 24 HA 0.02 0.27 0.85 -0.75 4.32 4.71 1ninA12 LYS 24 HB2 0.08 -0.03 -0.09 -0.04 1.87 1.79 1ninA12 LYS 24 HB3 0.05 0.06 -0.03 -0.04 1.79 1.82 1ninA12 LYS 24 HG2 0.05 -0.01 -0.05 -0.04 1.46 1.41 1ninA12 LYS 24 HG3 0.04 0.11 -0.27 -0.04 1.46 1.30 1ninA12 LYS 24 HD2 0.13 0.04 -0.04 -0.04 1.69 1.78 1ninA12 LYS 24 HD3 0.18 -0.10 -0.01 -0.04 1.68 1.71 1ninA12 LYS 24 HE2 0.10 0.00 -0.05 -0.04 2.99 3.00 1ninA12 LYS 24 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.98 1ninA12 PRO 25 HA 0.05 0.11 0.52 -0.51 4.44 4.61 1ninA12 PRO 25 HB2 0.04 0.04 0.18 -0.04 2.28 2.50 1ninA12 PRO 25 HB3 0.04 0.07 0.19 -0.04 2.02 2.28 1ninA12 PRO 25 HG2 0.03 -0.00 0.07 -0.04 2.03 2.09 1ninA12 PRO 25 HG3 0.03 0.00 0.10 -0.04 2.03 2.12 1ninA12 PRO 25 HD2 0.03 0.04 0.15 -0.04 3.68 3.86 1ninA12 PRO 25 HD3 0.03 0.33 0.05 -0.04 3.65 4.01 1ninA12 GLY 26 H 0.08 0.33 0.37 -0.55 8.43 8.66 1ninA12 GLY 26 HA2 0.09 0.21 0.13 -0.51 4.01 3.93 1ninA12 GLY 26 HA3 0.06 0.15 0.86 -0.51 4.01 4.56 1ninA12 ASP 27 H 0.16 0.14 0.22 -0.55 8.40 8.37 1ninA12 ASP 27 HA 0.10 0.18 0.74 -0.75 4.63 4.90 1ninA12 ASP 27 HB2 0.13 0.02 -0.13 -0.04 2.71 2.68 1ninA12 ASP 27 HB3 0.21 -0.08 0.08 -0.04 2.70 2.87 1ninA12 THR 28 H 0.10 0.21 0.06 -0.55 8.28 8.10 1ninA12 THR 28 HA 0.25 0.13 0.94 -0.75 4.39 4.95 1ninA12 THR 28 HB 0.02 -0.27 -0.00 -0.04 4.32 4.04 1ninA12 THR 28 HG23 0.06 0.02 -0.31 -0.04 1.22 0.96 1ninA12 VAL 29 H 0.27 0.81 0.36 -0.55 8.24 9.13 1ninA12 VAL 29 HA 0.10 0.15 0.86 -0.75 4.13 4.49 1ninA12 VAL 29 HB 0.38 0.02 0.02 -0.04 2.12 2.49 1ninA12 VAL 29 HG13 -0.67 0.01 -0.15 -0.04 0.97 0.12 1ninA12 VAL 29 HG23 0.27 -0.00 -0.23 -0.04 0.95 0.95 1ninA12 GLU 30 H -0.20 0.78 -0.06 -0.55 8.60 8.57 1ninA12 GLU 30 HA -0.07 0.01 0.87 -0.75 4.29 4.34 1ninA12 GLU 30 HB2 -0.04 0.03 -0.16 -0.04 2.09 1.88 1ninA12 GLU 30 HB3 -0.07 0.13 -0.50 -0.04 1.99 1.51 1ninA12 GLU 30 HG2 -0.05 -0.05 -0.18 -0.04 2.34 2.02 1ninA12 GLU 30 HG3 -0.02 -0.08 -0.28 -0.04 2.34 1.92 1ninA12 PHE 31 H 0.13 0.11 -0.11 -0.55 8.34 7.91 1ninA12 PHE 31 HA -0.04 0.27 0.81 -0.75 4.62 4.91 1ninA12 PHE 31 HB2 -0.04 -0.04 0.10 -0.04 3.15 3.12 1ninA12 PHE 31 HB3 -0.07 0.03 -0.04 -0.04 3.06 2.94 1ninA12 PHE 31 HD2 -0.03 0.04 -0.16 -0.04 7.28 7.10 1ninA12 PHE 31 HE2 -0.97 0.02 -0.13 -0.04 7.38 6.26 1ninA12 PHE 31 HZ 0.07 0.01 -0.17 -0.04 7.32 7.18 1ninA12 LEU 32 H -0.00 0.84 0.25 -0.55 8.37 8.90 1ninA12 LEU 32 HA 0.04 0.25 0.91 -0.75 4.35 4.79 1ninA12 LEU 32 HB2 0.00 -0.07 -0.09 -0.04 1.64 1.43 1ninA12 LEU 32 HB3 -0.01 0.03 0.12 -0.04 1.64 1.74 1ninA12 LEU 32 HG 0.01 0.03 -0.53 -0.04 1.64 1.11 1ninA12 LEU 32 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.81 1ninA12 LEU 32 HD23 0.00 -0.00 -0.34 -0.04 0.89 0.51 1ninA12 ASN 33 H 0.04 0.66 0.22 -0.55 8.53 8.92 1ninA12 ASN 33 HA 0.17 0.17 0.59 -0.75 4.76 4.93 1ninA12 ASN 33 HB2 0.04 0.04 0.09 -0.04 2.88 3.01 1ninA12 ASN 33 HB3 0.15 -0.05 0.12 -0.04 2.79 2.97 1ninA12 ASN 33 HD21 -0.01 0.06 -0.03 -0.04 7.03 7.02 1ninA12 ASN 33 HD22 -0.00 0.37 -0.44 -0.04 7.74 7.62 1ninA12 ASN 34 H 0.01 0.47 -0.15 -0.55 8.53 8.32 1ninA12 ASN 34 HA 0.00 0.03 0.20 -0.75 4.76 4.24 1ninA12 ASN 34 HB2 -0.03 0.05 -0.03 -0.04 2.88 2.83 1ninA12 ASN 34 HB3 0.00 0.08 -0.10 -0.04 2.79 2.73 1ninA12 ASN 34 HD21 -0.01 0.09 -0.34 -0.04 7.03 6.74 1ninA12 ASN 34 HD22 -0.01 -0.08 -0.09 -0.04 7.74 7.52 1ninA12 LYS 35 H 0.01 0.07 0.02 -0.55 8.42 7.97 1ninA12 LYS 35 HA -0.01 0.24 0.79 -0.75 4.32 4.59 1ninA12 LYS 35 HB2 -0.01 -0.00 -0.08 -0.04 1.87 1.73 1ninA12 LYS 35 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 1ninA12 LYS 35 HG2 -0.01 0.01 0.07 -0.04 1.46 1.49 1ninA12 LYS 35 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 1ninA12 LYS 35 HD2 -0.01 0.06 0.22 -0.04 1.69 1.92 1ninA12 LYS 35 HD3 -0.01 -0.02 0.08 -0.04 1.68 1.68 1ninA12 LYS 35 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.96 1ninA12 LYS 35 HE3 -0.01 0.00 0.11 -0.04 2.99 3.05 1ninA12 VAL 36 H 0.02 -0.06 -0.04 -0.55 8.24 7.61 1ninA12 VAL 36 HA -0.04 0.20 0.78 -0.75 4.13 4.31 1ninA12 VAL 36 HB -0.10 0.05 0.06 -0.04 2.12 2.09 1ninA12 VAL 36 HG13 -0.04 0.04 -0.16 -0.04 0.97 0.77 1ninA12 VAL 36 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.93 1ninA12 PRO 37 HA -0.36 -0.03 0.68 -0.51 4.44 4.22 1ninA12 PRO 37 HB2 -0.08 0.06 0.12 -0.04 2.28 2.34 1ninA12 PRO 37 HB3 -0.08 -0.03 0.03 -0.04 2.02 1.90 1ninA12 PRO 37 HG2 -0.04 0.03 -0.03 -0.04 2.03 1.94 1ninA12 PRO 37 HG3 -0.04 0.03 0.01 -0.04 2.03 1.99 1ninA12 PRO 37 HD2 -0.04 0.16 0.15 -0.04 3.68 3.91 1ninA12 PRO 37 HD3 -0.04 0.10 -0.29 -0.04 3.65 3.38 1ninA12 PRO 38 HA -0.18 0.23 0.40 -0.51 4.44 4.38 1ninA12 PRO 38 HB2 -0.07 -0.20 -0.34 -0.04 2.28 1.63 1ninA12 PRO 38 HB3 -0.07 0.11 -0.33 -0.04 2.02 1.69 1ninA12 PRO 38 HG2 -0.08 -0.02 0.10 -0.04 2.03 1.98 1ninA12 PRO 38 HG3 -0.05 0.04 -0.02 -0.04 2.03 1.96 1ninA12 PRO 38 HD2 -0.07 0.08 0.35 -0.04 3.68 3.99 1ninA12 PRO 38 HD3 -0.03 0.14 -0.08 -0.04 3.65 3.64 1ninA12 HIS 39 H -0.26 0.17 0.10 -0.55 8.41 7.88 1ninA12 HIS 39 HA -0.06 0.18 0.44 -0.75 4.63 4.43 1ninA12 HIS 39 HB2 -0.05 -0.06 0.17 -0.04 3.26 3.29 1ninA12 HIS 39 HB3 -0.01 0.01 0.01 -0.04 3.20 3.17 1ninA12 HIS 39 HD2 -0.05 -0.17 0.05 -0.04 6.97 6.77 1ninA12 HIS 39 HE1 -0.19 -0.04 -0.04 -0.04 7.75 7.44 1ninA12 ASN 40 H -0.08 0.51 0.12 -0.55 8.53 8.54 1ninA12 ASN 40 HA -0.01 0.12 0.60 -0.75 4.76 4.72 1ninA12 ASN 40 HB2 -0.03 -0.07 0.07 -0.04 2.88 2.81 1ninA12 ASN 40 HB3 -0.04 0.00 0.20 -0.04 2.79 2.91 1ninA12 ASN 40 HD21 0.03 0.47 -0.09 -0.04 7.03 7.40 1ninA12 ASN 40 HD22 0.04 -0.02 -0.21 -0.04 7.74 7.51 1ninA12 VAL 41 H -0.03 0.33 0.19 -0.55 8.24 8.18 1ninA12 VAL 41 HA 0.13 0.14 1.04 -0.75 4.13 4.70 1ninA12 VAL 41 HB 0.14 0.08 -0.38 -0.04 2.12 1.93 1ninA12 VAL 41 HG13 0.15 0.04 -0.25 -0.04 0.97 0.87 1ninA12 VAL 41 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.75 1ninA12 VAL 42 H 0.22 0.61 0.43 -0.55 8.24 8.95 1ninA12 VAL 42 HA 0.17 0.07 1.03 -0.75 4.13 4.65 1ninA12 VAL 42 HB 0.07 0.05 0.14 -0.04 2.12 2.35 1ninA12 VAL 42 HG13 0.10 0.04 -0.14 -0.04 0.97 0.93 1ninA12 VAL 42 HG23 0.15 -0.02 0.03 -0.04 0.95 1.07 1ninA12 PHE 43 H 0.23 0.35 0.32 -0.55 8.34 8.69 1ninA12 PHE 43 HA 0.13 0.19 1.05 -0.75 4.62 5.23 1ninA12 PHE 43 HB2 0.04 0.13 0.15 -0.04 3.15 3.43 1ninA12 PHE 43 HB3 0.08 -0.03 -0.00 -0.04 3.06 3.07 1ninA12 PHE 43 HD2 0.06 -0.00 -0.44 -0.04 7.28 6.86 1ninA12 PHE 43 HE2 0.10 0.02 -0.25 -0.04 7.38 7.21 1ninA12 PHE 43 HZ 0.69 -0.02 -0.20 -0.04 7.32 7.75 1ninA12 ASP 44 H 0.03 0.66 0.27 -0.55 8.40 8.82 1ninA12 ASP 44 HA -0.11 0.03 0.34 -0.75 4.63 4.13 1ninA12 ASP 44 HB2 0.05 0.04 0.05 -0.04 2.71 2.80 1ninA12 ASP 44 HB3 0.01 0.20 0.18 -0.04 2.70 3.05 1ninA12 ALA 45 H -0.04 0.00 0.19 -0.55 8.40 8.00 1ninA12 ALA 45 HA 0.01 0.26 0.83 -0.75 4.34 4.69 1ninA12 ALA 45 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1ninA12 ALA 46 H -0.02 -0.02 0.17 -0.55 8.40 7.98 1ninA12 ALA 46 HA -0.02 0.13 0.41 -0.75 4.34 4.10 1ninA12 ALA 46 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1ninA12 LEU 47 H -0.02 -0.05 -0.27 -0.55 8.37 7.48 1ninA12 LEU 47 HA -0.07 0.23 0.66 -0.75 4.35 4.42 1ninA12 LEU 47 HB2 -0.05 -0.17 0.04 -0.04 1.64 1.42 1ninA12 LEU 47 HB3 -0.08 0.44 0.22 -0.04 1.64 2.18 1ninA12 LEU 47 HG -0.06 0.00 -0.04 -0.04 1.64 1.50 1ninA12 LEU 47 HD13 -0.07 0.02 0.01 -0.04 0.93 0.86 1ninA12 LEU 47 HD23 -0.03 0.01 -0.30 -0.04 0.89 0.53 1ninA12 ASN 48 H -0.05 0.38 -0.70 -0.55 8.53 7.62 1ninA12 ASN 48 HA -0.20 0.15 0.55 -0.75 4.76 4.51 1ninA12 ASN 48 HB2 0.09 0.18 -0.06 -0.04 2.88 3.06 1ninA12 ASN 48 HB3 0.00 0.19 0.15 -0.04 2.79 3.10 1ninA12 ASN 48 HD21 0.02 0.35 0.10 -0.04 7.03 7.46 1ninA12 ASN 48 HD22 0.04 -0.18 -0.10 -0.04 7.74 7.46 1ninA12 PRO 49 HA -0.18 0.02 0.10 -0.51 4.44 3.87 1ninA12 PRO 49 HB2 -0.09 0.04 0.04 -0.04 2.28 2.23 1ninA12 PRO 49 HB3 -0.21 0.08 0.06 -0.04 2.02 1.91 1ninA12 PRO 49 HG2 -0.06 -0.13 0.02 -0.04 2.03 1.82 1ninA12 PRO 49 HG3 -0.22 0.31 0.05 -0.04 2.03 2.13 1ninA12 PRO 49 HD2 -0.52 0.02 0.10 -0.04 3.68 3.25 1ninA12 PRO 49 HD3 -1.20 0.15 0.09 -0.04 3.65 2.65 1ninA12 ALA 50 H -0.05 0.07 -0.11 -0.55 8.40 7.77 1ninA12 ALA 50 HA -0.03 0.20 0.72 -0.75 4.34 4.48 1ninA12 ALA 50 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1ninA12 LYS 51 H -0.04 0.63 -0.42 -0.55 8.42 8.04 1ninA12 LYS 51 HA -0.02 0.14 0.35 -0.75 4.32 4.04 1ninA12 LYS 51 HB2 -0.02 -0.06 -0.05 -0.04 1.87 1.71 1ninA12 LYS 51 HB3 -0.02 -0.08 0.13 -0.04 1.79 1.78 1ninA12 LYS 51 HG2 -0.03 -0.11 0.07 -0.04 1.46 1.35 1ninA12 LYS 51 HG3 -0.03 0.23 0.13 -0.04 1.46 1.74 1ninA12 LYS 51 HD2 -0.04 -0.11 0.00 -0.04 1.69 1.51 1ninA12 LYS 51 HD3 -0.03 -0.12 0.02 -0.04 1.68 1.51 1ninA12 LYS 51 HE2 -0.07 0.07 -0.19 -0.04 2.99 2.76 1ninA12 LYS 51 HE3 -0.06 0.00 0.04 -0.04 2.99 2.93 1ninA12 SER 52 H 0.00 -0.03 -0.24 -0.55 8.46 7.65 1ninA12 SER 52 HA 0.00 0.21 0.74 -0.75 4.49 4.68 1ninA12 SER 52 HB2 0.01 -0.13 0.14 -0.04 3.95 3.92 1ninA12 SER 52 HB3 0.01 0.23 -0.02 -0.04 3.93 4.10 1ninA12 ALA 53 H 0.01 0.05 0.18 -0.55 8.40 8.08 1ninA12 ALA 53 HA 0.01 0.25 0.83 -0.75 4.34 4.67 1ninA12 ALA 53 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1ninA12 ASP 54 H 0.01 0.03 0.16 -0.55 8.40 8.05 1ninA12 ASP 54 HA 0.00 0.12 0.37 -0.75 4.63 4.36 1ninA12 ASP 54 HB2 0.00 0.10 0.05 -0.04 2.71 2.82 1ninA12 ASP 54 HB3 0.00 0.08 0.15 -0.04 2.70 2.89 1ninA12 LEU 55 H 0.02 0.02 -0.26 -0.55 8.37 7.60 1ninA12 LEU 55 HA -0.02 0.11 0.47 -0.75 4.35 4.16 1ninA12 LEU 55 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 1ninA12 LEU 55 HB3 0.06 -0.07 0.02 -0.04 1.64 1.61 1ninA12 LEU 55 HG -0.00 0.06 -0.32 -0.04 1.64 1.33 1ninA12 LEU 55 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.77 1ninA12 LEU 55 HD23 0.16 0.01 -0.08 -0.04 0.89 0.94 1ninA12 ALA 56 H 0.05 0.01 -0.20 -0.55 8.40 7.72 1ninA12 ALA 56 HA 0.16 0.01 0.30 -0.75 4.34 4.05 1ninA12 ALA 56 HB3 0.05 0.07 0.09 -0.04 1.41 1.58 1ninA12 LYS 57 H 0.02 0.53 -0.44 -0.55 8.42 7.98 1ninA12 LYS 57 HA 0.04 0.07 0.80 -0.75 4.32 4.47 1ninA12 LYS 57 HB2 0.01 -0.06 0.01 -0.04 1.87 1.79 1ninA12 LYS 57 HB3 0.01 0.03 0.03 -0.04 1.79 1.81 1ninA12 LYS 57 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.32 1ninA12 LYS 57 HG3 0.01 0.06 -0.10 -0.04 1.46 1.38 1ninA12 LYS 57 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 1ninA12 LYS 57 HD3 0.03 0.08 0.13 -0.04 1.68 1.88 1ninA12 LYS 57 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1ninA12 LYS 57 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 1ninA12 SER 58 H -0.01 0.47 0.18 -0.55 8.46 8.56 1ninA12 SER 58 HA -0.03 0.03 0.55 -0.75 4.49 4.28 1ninA12 SER 58 HB2 -0.05 -0.06 0.20 -0.04 3.95 4.00 1ninA12 SER 58 HB3 -0.05 -0.07 0.08 -0.04 3.93 3.85 1ninA12 LEU 59 H -0.06 0.63 -0.11 -0.55 8.37 8.27 1ninA12 LEU 59 HA -0.29 0.02 0.43 -0.75 4.35 3.75 1ninA12 LEU 59 HB2 -0.23 -0.10 -0.09 -0.04 1.64 1.18 1ninA12 LEU 59 HB3 -0.20 0.01 -0.11 -0.04 1.64 1.30 1ninA12 LEU 59 HG -2.13 0.01 -0.16 -0.04 1.64 -0.68 1ninA12 LEU 59 HD13 -0.43 -0.01 -0.05 -0.04 0.93 0.40 1ninA12 LEU 59 HD23 -0.54 -0.03 -0.15 -0.04 0.89 0.14 1ninA12 SER 60 H 0.10 0.34 -0.08 -0.55 8.46 8.27 1ninA12 SER 60 HA 0.34 -0.12 0.47 -0.75 4.49 4.42 1ninA12 SER 60 HB2 0.11 -0.01 0.21 -0.04 3.95 4.22 1ninA12 SER 60 HB3 0.12 -0.05 0.42 -0.04 3.93 4.38 1ninA12 HIS 61 H 0.24 0.57 0.43 -0.55 8.41 9.11 1ninA12 HIS 61 HA 0.03 0.12 0.45 -0.75 4.63 4.48 1ninA12 HIS 61 HB2 0.02 0.08 0.18 -0.04 3.26 3.50 1ninA12 HIS 61 HB3 0.00 -0.29 0.22 -0.04 3.20 3.09 1ninA12 HIS 61 HD2 -0.04 -0.04 0.06 -0.04 6.97 6.90 1ninA12 HIS 61 HE1 -0.42 -0.08 -0.08 -0.04 7.75 7.12 1ninA12 LYS 62 H 0.13 -0.07 0.22 -0.55 8.42 8.14 1ninA12 LYS 62 HA 0.05 0.20 0.75 -0.75 4.32 4.56 1ninA12 LYS 62 HB2 0.03 -0.06 0.02 -0.04 1.87 1.81 1ninA12 LYS 62 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 1ninA12 LYS 62 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 1ninA12 LYS 62 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.34 1ninA12 LYS 62 HD2 0.01 -0.12 -0.02 -0.04 1.69 1.51 1ninA12 LYS 62 HD3 0.03 0.11 -0.02 -0.04 1.68 1.76 1ninA12 LYS 62 HE2 -0.02 0.07 -0.15 -0.04 2.99 2.86 1ninA12 LYS 62 HE3 -0.02 -0.12 -0.01 -0.04 2.99 2.81 1ninA12 GLN 63 H 0.08 -0.13 0.17 -0.55 8.47 8.04 1ninA12 GLN 63 HA 0.02 0.23 0.81 -0.75 4.36 4.67 1ninA12 GLN 63 HB2 0.01 0.03 0.02 -0.04 2.15 2.17 1ninA12 GLN 63 HB3 0.01 0.03 0.12 -0.04 2.02 2.15 1ninA12 GLN 63 HG2 0.03 0.05 0.00 -0.04 2.40 2.44 1ninA12 GLN 63 HG3 0.03 -0.00 -0.10 -0.04 2.39 2.28 1ninA12 GLN 63 HE21 0.04 0.02 0.00 -0.04 6.97 7.00 1ninA12 GLN 63 HE22 0.11 0.07 0.03 -0.04 7.69 7.86 1ninA12 LEU 64 H -0.00 0.19 0.14 -0.55 8.37 8.15 1ninA12 LEU 64 HA -0.02 0.16 0.66 -0.75 4.35 4.39 1ninA12 LEU 64 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.59 1ninA12 LEU 64 HB3 -0.03 0.03 -0.10 -0.04 1.64 1.50 1ninA12 LEU 64 HG -0.01 0.19 -0.37 -0.04 1.64 1.41 1ninA12 LEU 64 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.72 1ninA12 LEU 64 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.79 1ninA12 LEU 65 H -0.04 0.18 -0.25 -0.55 8.37 7.72 1ninA12 LEU 65 HA -0.02 0.13 0.54 -0.75 4.35 4.25 1ninA12 LEU 65 HB2 -0.03 -0.19 0.18 -0.04 1.64 1.56 1ninA12 LEU 65 HB3 -0.01 0.04 0.15 -0.04 1.64 1.78 1ninA12 LEU 65 HG -0.01 0.03 -0.07 -0.04 1.64 1.54 1ninA12 LEU 65 HD13 -0.09 0.05 -0.16 -0.04 0.93 0.69 1ninA12 LEU 65 HD23 0.04 0.02 0.02 -0.04 0.89 0.92 1ninA12 MET 66 H -0.02 0.55 0.10 -0.55 8.47 8.55 1ninA12 MET 66 HA -0.04 0.10 0.42 -0.75 4.52 4.25 1ninA12 MET 66 HB2 -0.02 -0.01 0.01 -0.04 2.15 2.09 1ninA12 MET 66 HB3 -0.01 0.02 0.07 -0.04 2.03 2.06 1ninA12 MET 66 HG2 -0.01 0.02 0.10 -0.04 2.63 2.69 1ninA12 MET 66 HG3 -0.02 0.02 0.08 -0.04 2.56 2.60 1ninA12 MET 66 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1ninA12 SER 67 H -0.02 -0.03 -0.57 -0.55 8.46 7.30 1ninA12 SER 67 HA -0.01 0.21 0.67 -0.75 4.49 4.61 1ninA12 SER 67 HB2 -0.00 -0.00 0.07 -0.04 3.95 3.98 1ninA12 SER 67 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.90 1ninA12 PRO 68 HA -0.02 0.10 0.23 -0.51 4.44 4.24 1ninA12 PRO 68 HB2 -0.01 0.03 0.17 -0.04 2.28 2.42 1ninA12 PRO 68 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 1ninA12 PRO 68 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 1ninA12 PRO 68 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1ninA12 PRO 68 HD2 -0.02 0.26 0.24 -0.04 3.68 4.12 1ninA12 PRO 68 HD3 -0.03 0.10 -0.15 -0.04 3.65 3.53 1ninA12 GLY 69 H 0.00 0.09 0.20 -0.55 8.43 8.18 1ninA12 GLY 69 HA2 0.00 0.05 0.23 -0.51 4.01 3.78 1ninA12 GLY 69 HA3 -0.00 0.11 0.73 -0.51 4.01 4.34 1ninA12 GLN 70 H 0.00 0.57 0.23 -0.55 8.47 8.72 1ninA12 GLN 70 HA 0.01 0.14 0.70 -0.75 4.36 4.46 1ninA12 GLN 70 HB2 0.00 0.04 0.05 -0.04 2.15 2.19 1ninA12 GLN 70 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 1ninA12 GLN 70 HG2 0.01 0.10 -0.02 -0.04 2.40 2.46 1ninA12 GLN 70 HG3 0.01 -0.03 0.14 -0.04 2.39 2.47 1ninA12 GLN 70 HE21 0.01 0.00 0.04 -0.04 6.97 6.97 1ninA12 GLN 70 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 1ninA12 SER 71 H 0.02 0.16 0.19 -0.55 8.46 8.28 1ninA12 SER 71 HA 0.05 0.30 0.91 -0.75 4.49 5.00 1ninA12 SER 71 HB2 0.02 0.05 -0.14 -0.04 3.95 3.84 1ninA12 SER 71 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1ninA12 THR 72 H 0.10 0.71 0.21 -0.55 8.28 8.76 1ninA12 THR 72 HA 0.06 0.17 0.76 -0.75 4.39 4.63 1ninA12 THR 72 HB 0.01 -0.04 -0.00 -0.04 4.32 4.24 1ninA12 THR 72 HG23 -0.04 0.05 0.11 -0.04 1.22 1.29 1ninA12 SER 73 H 0.08 0.13 -0.34 -0.55 8.46 7.79 1ninA12 SER 73 HA 0.17 0.01 0.61 -0.75 4.49 4.52 1ninA12 SER 73 HB2 0.04 0.02 -0.04 -0.04 3.95 3.93 1ninA12 SER 73 HB3 0.04 -0.05 0.06 -0.04 3.93 3.94 1ninA12 THR 74 H 0.29 0.57 0.44 -0.55 8.28 9.03 1ninA12 THR 74 HA 0.05 0.10 0.89 -0.75 4.39 4.68 1ninA12 THR 74 HB 0.32 -0.04 0.07 -0.04 4.32 4.63 1ninA12 THR 74 HG23 -0.18 0.04 0.06 -0.04 1.22 1.09 1ninA12 THR 75 H -0.10 0.16 0.19 -0.55 8.28 7.97 1ninA12 THR 75 HA 0.08 0.12 1.01 -0.75 4.39 4.83 1ninA12 THR 75 HB 0.01 -0.03 -0.10 -0.04 4.32 4.16 1ninA12 THR 75 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.99 1ninA12 PHE 76 H 0.20 0.55 0.16 -0.55 8.34 8.71 1ninA12 PHE 76 HA -0.07 0.15 0.75 -0.75 4.62 4.70 1ninA12 PHE 76 HB2 0.02 0.07 0.23 -0.04 3.15 3.43 1ninA12 PHE 76 HB3 -0.07 -0.06 0.13 -0.04 3.06 3.03 1ninA12 PHE 76 HD2 -0.08 0.04 -0.05 -0.04 7.28 7.15 1ninA12 PHE 76 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.14 1ninA12 PHE 76 HZ 0.57 -0.00 -0.18 -0.04 7.32 7.67 1ninA12 PRO 77 HA 0.01 0.06 0.07 -0.51 4.44 4.07 1ninA12 PRO 77 HB2 -0.01 -0.08 0.13 -0.04 2.28 2.28 1ninA12 PRO 77 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 1ninA12 PRO 77 HG2 -0.05 -0.05 0.04 -0.04 2.03 1.93 1ninA12 PRO 77 HG3 -0.07 0.10 0.04 -0.04 2.03 2.06 1ninA12 PRO 77 HD2 -0.15 0.15 0.10 -0.04 3.68 3.74 1ninA12 PRO 77 HD3 -0.13 0.18 -0.24 -0.04 3.65 3.42 1ninA12 ALA 78 H 0.01 -0.15 0.19 -0.55 8.40 7.91 1ninA12 ALA 78 HA 0.03 0.30 0.72 -0.75 4.34 4.64 1ninA12 ALA 78 HB3 0.01 0.00 -0.03 -0.04 1.41 1.35 1ninA12 ASP 79 H 0.01 -0.22 0.16 -0.55 8.40 7.80 1ninA12 ASP 79 HA 0.02 0.09 0.39 -0.75 4.63 4.37 1ninA12 ASP 79 HB2 0.01 0.06 0.02 -0.04 2.71 2.76 1ninA12 ASP 79 HB3 0.00 0.03 0.11 -0.04 2.70 2.80 1ninA12 ALA 80 H 0.03 -0.04 -0.14 -0.55 8.40 7.70 1ninA12 ALA 80 HA 0.03 -0.01 0.23 -0.75 4.34 3.84 1ninA12 ALA 80 HB3 0.06 0.01 0.00 -0.04 1.41 1.43 1ninA12 PRO 81 HA 0.06 0.12 0.28 -0.51 4.44 4.39 1ninA12 PRO 81 HB2 0.04 -0.05 0.23 -0.04 2.28 2.47 1ninA12 PRO 81 HB3 0.05 0.09 0.16 -0.04 2.02 2.27 1ninA12 PRO 81 HG2 0.12 0.05 0.07 -0.04 2.03 2.23 1ninA12 PRO 81 HG3 0.07 -0.06 0.05 -0.04 2.03 2.04 1ninA12 PRO 81 HD2 0.19 0.02 0.00 -0.04 3.68 3.85 1ninA12 PRO 81 HD3 0.07 0.03 -0.31 -0.04 3.65 3.40 1ninA12 ALA 82 H 0.10 0.67 0.47 -0.55 8.40 9.09 1ninA12 ALA 82 HA 0.07 0.20 0.40 -0.75 4.34 4.27 1ninA12 ALA 82 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1ninA12 GLY 83 H -0.01 -0.03 0.05 -0.55 8.43 7.89 1ninA12 GLY 83 HA2 -0.15 -0.11 0.37 -0.51 4.01 3.61 1ninA12 GLY 83 HA3 -0.38 0.21 0.75 -0.51 4.01 4.08 1ninA12 GLU 84 H -0.17 0.10 0.08 -0.55 8.60 8.06 1ninA12 GLU 84 HA -0.02 0.36 1.05 -0.75 4.29 4.93 1ninA12 GLU 84 HB2 -0.07 -0.16 0.05 -0.04 2.09 1.88 1ninA12 GLU 84 HB3 -0.08 -0.01 0.19 -0.04 1.99 2.04 1ninA12 GLU 84 HG2 -0.08 0.11 -0.29 -0.04 2.34 2.03 1ninA12 GLU 84 HG3 -0.05 -0.05 -0.22 -0.04 2.34 1.97 1ninA12 TYR 85 H 0.22 0.29 0.01 -0.55 8.29 8.26 1ninA12 TYR 85 HA 0.00 0.11 0.26 -0.75 4.56 4.17 1ninA12 TYR 85 HB2 0.17 -0.03 -0.07 -0.04 3.06 3.09 1ninA12 TYR 85 HB3 0.21 -0.04 -0.06 -0.04 2.98 3.05 1ninA12 TYR 85 HD2 -0.00 0.03 -0.03 -0.04 7.15 7.10 1ninA12 TYR 85 HE2 -0.01 -0.04 -0.18 -0.04 6.85 6.57 1ninA12 THR 86 H 0.06 0.00 0.04 -0.55 8.28 7.84 1ninA12 THR 86 HA -0.51 0.21 1.05 -0.75 4.39 4.38 1ninA12 THR 86 HB -0.07 -0.17 0.06 -0.04 4.32 4.09 1ninA12 THR 86 HG23 -0.10 0.01 -0.22 -0.04 1.22 0.87 1ninA12 PHE 87 H -0.86 0.65 0.14 -0.55 8.34 7.72 1ninA12 PHE 87 HA -0.76 0.18 0.78 -0.75 4.62 4.07 1ninA12 PHE 87 HB2 -0.64 -0.08 0.01 -0.04 3.15 2.40 1ninA12 PHE 87 HB3 -0.21 0.05 -0.08 -0.04 3.06 2.78 1ninA12 PHE 87 HD2 -0.41 -0.02 -0.19 -0.04 7.28 6.62 1ninA12 PHE 87 HE2 0.31 0.05 -0.19 -0.04 7.38 7.50 1ninA12 PHE 87 HZ 0.15 0.05 -0.31 -0.04 7.32 7.17 1ninA12 TYR 88 H -0.00 0.78 0.31 -0.55 8.29 8.82 1ninA12 TYR 88 HA -0.04 0.16 0.90 -0.75 4.56 4.83 1ninA12 TYR 88 HB2 -0.07 -0.07 -0.20 -0.04 3.06 2.68 1ninA12 TYR 88 HB3 -0.04 0.15 -0.02 -0.04 2.98 3.04 1ninA12 TYR 88 HD2 0.00 -0.08 -0.08 -0.04 7.15 6.95 1ninA12 TYR 88 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.74 1ninA12 CYS 89 H -0.04 0.59 0.12 -0.55 8.50 8.62 1ninA12 CYS 89 HA 0.10 0.11 0.49 -0.75 4.58 4.52 1ninA12 CYS 89 HB2 0.28 0.01 -0.06 -0.04 2.97 3.17 1ninA12 CYS 89 HB3 0.16 0.12 0.16 -0.04 2.97 3.36 1ninA12 GLU 90 H 0.14 0.26 -0.00 -0.55 8.60 8.46 1ninA12 GLU 90 HA 0.07 -0.06 0.28 -0.75 4.29 3.83 1ninA12 GLU 90 HB2 0.10 0.18 0.19 -0.04 2.09 2.51 1ninA12 GLU 90 HB3 0.05 0.02 0.02 -0.04 1.99 2.04 1ninA12 GLU 90 HG2 0.32 -0.03 0.04 -0.04 2.34 2.63 1ninA12 GLU 90 HG3 0.11 0.02 0.01 -0.04 2.34 2.45 1ninA12 PRO 91 HA -0.09 0.02 0.42 -0.51 4.44 4.28 1ninA12 PRO 91 HB2 -0.58 0.10 0.02 -0.04 2.28 1.77 1ninA12 PRO 91 HB3 -0.17 -0.02 0.16 -0.04 2.02 1.94 1ninA12 PRO 91 HG2 -0.39 0.05 -0.06 -0.04 2.03 1.59 1ninA12 PRO 91 HG3 -0.19 -0.13 0.20 -0.04 2.03 1.87 1ninA12 PRO 91 HD2 -0.03 0.21 -0.21 -0.04 3.68 3.61 1ninA12 PRO 91 HD3 -0.05 0.09 0.14 -0.04 3.65 3.79 1ninA12 HIS 92 H -0.10 0.58 -0.59 -0.55 8.41 7.76 1ninA12 HIS 92 HA 0.01 0.12 0.70 -0.75 4.63 4.71 1ninA12 HIS 92 HB2 0.06 0.08 0.09 -0.04 3.26 3.45 1ninA12 HIS 92 HB3 0.04 -0.02 0.17 -0.04 3.20 3.35 1ninA12 HIS 92 HD2 0.01 0.15 -0.19 -0.04 6.97 6.90 1ninA12 HIS 92 HE1 -0.36 -0.04 -0.53 -0.04 7.75 6.77 1ninA12 ARG 93 H 0.02 0.60 -0.15 -0.55 8.46 8.38 1ninA12 ARG 93 HA -0.08 -0.05 0.50 -0.75 4.34 3.96 1ninA12 ARG 93 HB2 -0.08 -0.09 -0.05 -0.04 1.90 1.63 1ninA12 ARG 93 HB3 0.02 0.25 0.21 -0.04 1.80 2.24 1ninA12 ARG 93 HG2 0.03 -0.04 -0.23 -0.04 1.67 1.39 1ninA12 ARG 93 HG3 0.14 -0.05 -0.07 -0.04 1.67 1.65 1ninA12 ARG 93 HD2 0.04 0.03 -0.04 -0.04 3.22 3.21 1ninA12 ARG 93 HD3 0.07 -0.04 -0.09 -0.04 3.22 3.12 1ninA12 GLY 94 H -0.01 0.16 -0.04 -0.55 8.43 7.99 1ninA12 GLY 94 HA2 0.01 0.00 0.35 -0.51 4.01 3.87 1ninA12 GLY 94 HA3 0.02 0.21 0.67 -0.51 4.01 4.40 1ninA12 ALA 95 H 0.03 0.27 -0.58 -0.55 8.40 7.57 1ninA12 ALA 95 HA 0.01 0.12 0.58 -0.75 4.34 4.30 1ninA12 ALA 95 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1ninA12 GLY 96 H 0.01 0.51 -0.52 -0.55 8.43 7.88 1ninA12 GLY 96 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.63 1ninA12 GLY 96 HA3 0.01 0.01 0.33 -0.51 4.01 3.85 1ninA12 MET 97 H 0.02 0.28 -0.23 -0.55 8.47 7.99 1ninA12 MET 97 HA 0.14 0.20 0.72 -0.75 4.52 4.82 1ninA12 MET 97 HB2 0.06 0.17 0.26 -0.04 2.15 2.60 1ninA12 MET 97 HB3 0.13 -0.05 0.19 -0.04 2.03 2.26 1ninA12 MET 97 HG2 0.19 -0.18 -0.05 -0.04 2.63 2.55 1ninA12 MET 97 HG3 -0.01 0.05 -0.23 -0.04 2.56 2.33 1ninA12 MET 97 HE3 -0.61 0.01 -0.40 -0.04 2.10 1.06 1ninA12 VAL 98 H 0.11 0.63 0.12 -0.55 8.24 8.55 1ninA12 VAL 98 HA -0.15 0.16 0.93 -0.75 4.13 4.31 1ninA12 VAL 98 HB -0.04 0.02 0.05 -0.04 2.12 2.11 1ninA12 VAL 98 HG13 -0.10 0.00 -0.09 -0.04 0.97 0.74 1ninA12 VAL 98 HG23 -0.11 -0.05 -0.28 -0.04 0.95 0.48 1ninA12 GLY 99 H -0.78 0.72 0.36 -0.55 8.43 8.18 1ninA12 GLY 99 HA2 -0.30 0.18 0.88 -0.51 4.01 4.25 1ninA12 GLY 99 HA3 -1.17 -0.01 0.32 -0.51 4.01 2.64 1ninA12 LYS 100 H -0.11 0.77 0.36 -0.55 8.42 8.88 1ninA12 LYS 100 HA -0.81 0.09 0.97 -0.75 4.32 3.81 1ninA12 LYS 100 HB2 -0.24 -0.01 -0.37 -0.04 1.87 1.21 1ninA12 LYS 100 HB3 -0.15 0.00 -0.02 -0.04 1.79 1.59 1ninA12 LYS 100 HG2 -0.11 -0.08 -0.18 -0.04 1.46 1.05 1ninA12 LYS 100 HG3 -0.14 -0.01 -0.47 -0.04 1.46 0.80 1ninA12 LYS 100 HD2 -0.13 0.14 -0.70 -0.04 1.69 0.96 1ninA12 LYS 100 HD3 -0.28 -0.05 -0.22 -0.04 1.68 1.09 1ninA12 LYS 100 HE2 -0.11 -0.16 -0.14 -0.04 2.99 2.53 1ninA12 LYS 100 HE3 -0.12 -0.10 -0.13 -0.04 2.99 2.60 1ninA12 ILE 101 H -0.43 0.76 0.26 -0.55 8.25 8.28 1ninA12 ILE 101 HA 0.04 0.31 0.97 -0.75 4.18 4.75 1ninA12 ILE 101 HB 0.28 -0.05 -0.04 -0.04 1.89 2.04 1ninA12 ILE 101 HG12 -0.07 0.02 0.03 -0.04 1.49 1.44 1ninA12 ILE 101 HG13 0.21 -0.02 -0.04 -0.04 1.21 1.33 1ninA12 ILE 101 HG23 -0.08 -0.02 -0.17 -0.04 0.93 0.62 1ninA12 ILE 101 HD13 -0.92 -0.01 -0.15 -0.04 0.88 -0.24 1ninA12 THR 102 H -0.04 0.75 0.34 -0.55 8.28 8.78 1ninA12 THR 102 HA -0.00 0.13 0.67 -0.75 4.39 4.43 1ninA12 THR 102 HB -0.04 -0.06 0.04 -0.04 4.32 4.22 1ninA12 THR 102 HG23 -0.03 -0.01 -0.26 -0.04 1.22 0.88 1ninA12 VAL 103 H 0.08 0.63 -0.07 -0.55 8.24 8.34 1ninA12 VAL 103 HA -0.01 0.26 0.47 -0.75 4.13 4.10 1ninA12 VAL 103 HB 0.15 -0.10 0.06 -0.04 2.12 2.19 1ninA12 VAL 103 HG13 0.03 0.04 -0.17 -0.04 0.97 0.82 1ninA12 VAL 103 HG23 0.01 0.03 -0.20 -0.04 0.95 0.74 1ninA12 ALA 104 H -0.01 0.53 -0.76 -0.55 8.40 7.62 1ninA12 ALA 104 HA -0.01 0.07 0.30 -0.75 4.34 3.95 1ninA12 ALA 104 HB3 0.01 -0.01 0.20 -0.04 1.41 1.57 1ninA12 GLY 105 H 0.00 0.27 -0.86 -0.55 8.43 7.30 1ninA12 GLY 105 HA2 -0.02 0.22 0.36 -0.51 4.01 4.06 1ninA12 GLY 105 HA3 -0.02 0.10 0.07 -0.51 4.01 3.66