============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 19 1.000 5.996 1.357 6.527 -99.200 -91.000 PHE 25 1.000 15.849 -9.470 11.174 -99.200 -91.000 PHE 39 1.000 -5.734 -8.247 0.645 -99.200 -91.000 TYR 44 0.840 5.980 1.449 -5.294 -99.200 -91.000 HIS 50 0.900 21.625 -1.709 8.035 -99.200 -91.000 HIS 55 0.900 20.788 -9.286 8.351 -99.200 -91.000 PHE 61 1.000 8.234 2.412 2.978 -99.200 -91.000 PHE 64 1.000 -3.169 -3.390 -2.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4hA12 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.62 1x4hA12 GLY 1 HA3 -0.00 -0.09 0.23 -0.51 4.01 3.65 1x4hA12 SER 2 H -0.00 0.22 0.14 -0.55 8.46 8.27 1x4hA12 SER 2 HA -0.00 0.12 0.54 -0.75 4.49 4.40 1x4hA12 SER 2 HB2 -0.00 0.10 -0.33 -0.04 3.95 3.68 1x4hA12 SER 2 HB3 -0.00 -0.05 -0.10 -0.04 3.93 3.73 1x4hA12 SER 3 H -0.00 0.23 0.08 -0.55 8.46 8.23 1x4hA12 SER 3 HA -0.00 0.07 0.75 -0.75 4.49 4.56 1x4hA12 SER 3 HB2 -0.00 0.05 0.02 -0.04 3.95 3.98 1x4hA12 SER 3 HB3 -0.00 0.06 -0.13 -0.04 3.93 3.82 1x4hA12 GLY 4 H -0.00 0.11 -0.01 -0.55 8.43 7.98 1x4hA12 GLY 4 HA2 -0.00 0.24 0.94 -0.51 4.01 4.68 1x4hA12 GLY 4 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 1x4hA12 SER 5 H -0.00 0.23 0.18 -0.55 8.46 8.32 1x4hA12 SER 5 HA -0.00 0.15 0.72 -0.75 4.49 4.61 1x4hA12 SER 5 HB2 -0.00 -0.01 0.00 -0.04 3.95 3.90 1x4hA12 SER 5 HB3 -0.00 0.11 -0.11 -0.04 3.93 3.88 1x4hA12 SER 6 H -0.00 0.26 0.11 -0.55 8.46 8.27 1x4hA12 SER 6 HA -0.00 0.06 0.53 -0.75 4.49 4.32 1x4hA12 SER 6 HB2 -0.00 0.15 -0.05 -0.04 3.95 4.00 1x4hA12 SER 6 HB3 -0.00 -0.02 -0.06 -0.04 3.93 3.80 1x4hA12 GLY 7 H -0.00 0.24 0.12 -0.55 8.43 8.24 1x4hA12 GLY 7 HA2 -0.00 0.03 0.45 -0.51 4.01 3.97 1x4hA12 GLY 7 HA3 -0.00 0.10 0.37 -0.51 4.01 3.96 1x4hA12 LEU 8 H 0.00 0.10 0.12 -0.55 8.37 8.05 1x4hA12 LEU 8 HA 0.00 0.06 0.38 -0.75 4.35 4.03 1x4hA12 LEU 8 HB2 0.00 0.06 0.10 -0.04 1.64 1.77 1x4hA12 LEU 8 HB3 0.00 -0.03 0.15 -0.04 1.64 1.72 1x4hA12 LEU 8 HG 0.00 0.02 -0.45 -0.04 1.64 1.17 1x4hA12 LEU 8 HD13 0.00 0.01 -0.03 -0.04 0.93 0.86 1x4hA12 LEU 8 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1x4hA12 PRO 9 HA 0.00 0.04 0.51 -0.51 4.44 4.48 1x4hA12 PRO 9 HB2 0.00 -0.05 0.07 -0.04 2.28 2.26 1x4hA12 PRO 9 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1x4hA12 PRO 9 HG2 0.00 0.03 0.18 -0.04 2.03 2.21 1x4hA12 PRO 9 HG3 0.00 0.06 0.13 -0.04 2.03 2.18 1x4hA12 PRO 9 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 1x4hA12 PRO 9 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 1x4hA12 SER 10 H 0.00 0.19 0.15 -0.55 8.46 8.25 1x4hA12 SER 10 HA 0.00 0.24 0.90 -0.75 4.49 4.89 1x4hA12 SER 10 HB2 0.00 0.12 -0.04 -0.04 3.95 3.99 1x4hA12 SER 10 HB3 0.00 0.00 0.19 -0.04 3.93 4.09 1x4hA12 ASP 11 H 0.01 0.20 -0.26 -0.55 8.40 7.80 1x4hA12 ASP 11 HA 0.01 0.14 0.61 -0.75 4.63 4.65 1x4hA12 ASP 11 HB2 0.02 0.10 0.27 -0.04 2.71 3.06 1x4hA12 ASP 11 HB3 0.01 -0.14 0.15 -0.04 2.70 2.68 1x4hA12 VAL 12 H 0.01 0.23 -0.84 -0.55 8.24 7.09 1x4hA12 VAL 12 HA 0.01 0.12 0.52 -0.75 4.13 4.02 1x4hA12 VAL 12 HB 0.01 0.02 -0.00 -0.04 2.12 2.11 1x4hA12 VAL 12 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 1x4hA12 VAL 12 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 1x4hA12 THR 13 H 0.01 0.07 0.03 -0.55 8.28 7.84 1x4hA12 THR 13 HA 0.01 0.15 0.59 -0.75 4.39 4.39 1x4hA12 THR 13 HB 0.01 0.01 0.05 -0.04 4.32 4.36 1x4hA12 THR 13 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.12 1x4hA12 GLU 14 H 0.02 0.16 0.09 -0.55 8.60 8.31 1x4hA12 GLU 14 HA 0.03 0.15 0.69 -0.75 4.29 4.41 1x4hA12 GLU 14 HB2 0.03 -0.01 0.22 -0.04 2.09 2.29 1x4hA12 GLU 14 HB3 0.04 0.00 0.11 -0.04 1.99 2.11 1x4hA12 GLU 14 HG2 0.04 0.00 0.03 -0.04 2.34 2.37 1x4hA12 GLU 14 HG3 0.04 0.07 -0.02 -0.04 2.34 2.39 1x4hA12 GLY 15 H 0.03 0.31 -0.03 -0.55 8.43 8.20 1x4hA12 GLY 15 HA2 0.03 0.23 0.83 -0.51 4.01 4.59 1x4hA12 GLY 15 HA3 0.02 0.02 0.28 -0.51 4.01 3.82 1x4hA12 LYS 16 H 0.04 0.21 -0.16 -0.55 8.42 7.96 1x4hA12 LYS 16 HA 0.03 0.19 0.98 -0.75 4.32 4.77 1x4hA12 LYS 16 HB2 0.09 0.10 -0.02 -0.04 1.87 2.00 1x4hA12 LYS 16 HB3 0.07 -0.04 -0.09 -0.04 1.79 1.69 1x4hA12 LYS 16 HG2 0.03 -0.04 -0.25 -0.04 1.46 1.15 1x4hA12 LYS 16 HG3 0.04 -0.16 -0.22 -0.04 1.46 1.08 1x4hA12 LYS 16 HD2 0.07 0.27 -0.36 -0.04 1.69 1.62 1x4hA12 LYS 16 HD3 0.07 -0.30 -0.86 -0.04 1.68 0.54 1x4hA12 LYS 16 HE2 0.04 0.24 -0.08 -0.04 2.99 3.15 1x4hA12 LYS 16 HE3 0.03 -0.12 -0.03 -0.04 2.99 2.83 1x4hA12 THR 17 H 0.05 0.26 0.18 -0.55 8.28 8.22 1x4hA12 THR 17 HA 0.05 0.24 0.93 -0.75 4.39 4.86 1x4hA12 THR 17 HB 0.07 0.30 -0.06 -0.04 4.32 4.58 1x4hA12 THR 17 HG23 0.13 -0.06 -0.12 -0.04 1.22 1.13 1x4hA12 VAL 18 H 0.09 0.49 0.24 -0.55 8.24 8.51 1x4hA12 VAL 18 HA 0.09 0.15 0.59 -0.75 4.13 4.20 1x4hA12 VAL 18 HB 0.07 0.05 -0.10 -0.04 2.12 2.10 1x4hA12 VAL 18 HG13 0.27 0.00 -0.39 -0.04 0.97 0.81 1x4hA12 VAL 18 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81 1x4hA12 PHE 19 H 0.15 0.72 0.36 -0.55 8.34 9.02 1x4hA12 PHE 19 HA -0.13 0.22 1.23 -0.75 4.62 5.18 1x4hA12 PHE 19 HB2 0.09 -0.10 0.09 -0.04 3.15 3.18 1x4hA12 PHE 19 HB3 -0.02 0.03 0.18 -0.04 3.06 3.22 1x4hA12 PHE 19 HD2 -0.69 -0.00 -0.02 -0.04 7.28 6.52 1x4hA12 PHE 19 HE2 -0.76 -0.07 -0.11 -0.04 7.38 6.40 1x4hA12 PHE 19 HZ -0.17 -0.03 -0.04 -0.04 7.32 7.03 1x4hA12 ILE 20 H -0.63 0.56 0.34 -0.55 8.25 7.97 1x4hA12 ILE 20 HA -0.33 0.38 0.83 -0.75 4.18 4.30 1x4hA12 ILE 20 HB -0.34 -0.13 0.03 -0.04 1.89 1.41 1x4hA12 ILE 20 HG12 -0.12 0.02 -0.19 -0.04 1.49 1.16 1x4hA12 ILE 20 HG13 -0.15 0.01 -0.35 -0.04 1.21 0.67 1x4hA12 ILE 20 HG23 -0.18 -0.00 -0.21 -0.04 0.93 0.50 1x4hA12 ILE 20 HD13 -0.14 0.04 -0.23 -0.04 0.88 0.50 1x4hA12 ARG 21 H -0.30 0.38 0.37 -0.55 8.46 8.35 1x4hA12 ARG 21 HA -0.40 0.17 1.08 -0.75 4.34 4.44 1x4hA12 ARG 21 HB2 -0.15 0.06 0.15 -0.04 1.90 1.92 1x4hA12 ARG 21 HB3 -0.10 0.02 0.03 -0.04 1.80 1.72 1x4hA12 ARG 21 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.67 1x4hA12 ARG 21 HG3 -0.28 -0.00 -0.23 -0.04 1.67 1.12 1x4hA12 ARG 21 HD2 0.28 -0.02 -0.06 -0.04 3.22 3.38 1x4hA12 ARG 21 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 1x4hA12 ASN 22 H -0.14 0.22 0.28 -0.55 8.53 8.34 1x4hA12 ASN 22 HA -0.10 0.03 0.41 -0.75 4.76 4.34 1x4hA12 ASN 22 HB2 -0.07 -0.13 -0.17 -0.04 2.88 2.47 1x4hA12 ASN 22 HB3 -0.08 0.40 0.47 -0.04 2.79 3.53 1x4hA12 ASN 22 HD21 -0.05 0.38 0.19 -0.04 7.03 7.51 1x4hA12 ASN 22 HD22 -0.04 -0.11 0.08 -0.04 7.74 7.63 1x4hA12 LEU 23 H -0.17 0.62 0.05 -0.55 8.37 8.32 1x4hA12 LEU 23 HA -0.12 0.09 0.40 -0.75 4.35 3.97 1x4hA12 LEU 23 HB2 -0.16 -0.14 -0.48 -0.04 1.64 0.82 1x4hA12 LEU 23 HB3 -0.12 0.02 -0.21 -0.04 1.64 1.29 1x4hA12 LEU 23 HG -0.22 0.05 -0.43 -0.04 1.64 1.00 1x4hA12 LEU 23 HD13 -0.17 -0.03 -0.41 -0.04 0.93 0.28 1x4hA12 LEU 23 HD23 -0.12 -0.00 -0.17 -0.04 0.89 0.56 1x4hA12 SER 24 H -0.08 0.08 0.12 -0.55 8.46 8.04 1x4hA12 SER 24 HA -0.09 0.20 0.59 -0.75 4.49 4.43 1x4hA12 SER 24 HB2 -0.03 0.22 0.14 -0.04 3.95 4.23 1x4hA12 SER 24 HB3 -0.02 -0.19 0.08 -0.04 3.93 3.77 1x4hA12 PHE 25 H 0.04 0.23 0.17 -0.55 8.34 8.23 1x4hA12 PHE 25 HA -0.05 0.11 0.37 -0.75 4.62 4.29 1x4hA12 PHE 25 HB2 -0.06 -0.01 0.13 -0.04 3.15 3.16 1x4hA12 PHE 25 HB3 -0.12 0.02 0.06 -0.04 3.06 2.97 1x4hA12 PHE 25 HD2 -0.09 -0.07 0.05 -0.04 7.28 7.13 1x4hA12 PHE 25 HE2 0.04 -0.03 -0.08 -0.04 7.38 7.27 1x4hA12 PHE 25 HZ 0.05 0.00 -0.04 -0.04 7.32 7.29 1x4hA12 ASP 26 H 0.06 -0.07 -0.67 -0.55 8.40 7.17 1x4hA12 ASP 26 HA 0.03 0.18 0.69 -0.75 4.63 4.78 1x4hA12 ASP 26 HB2 0.01 -0.02 -0.07 -0.04 2.71 2.60 1x4hA12 ASP 26 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 1x4hA12 SER 27 H -0.01 0.28 -0.21 -0.55 8.46 7.98 1x4hA12 SER 27 HA -0.01 -0.05 0.31 -0.75 4.49 3.98 1x4hA12 SER 27 HB2 -0.05 0.18 -0.01 -0.04 3.95 4.02 1x4hA12 SER 27 HB3 -0.04 -0.07 -0.01 -0.04 3.93 3.77 1x4hA12 GLU 28 H -0.01 0.08 0.20 -0.55 8.60 8.32 1x4hA12 GLU 28 HA 0.01 0.26 0.69 -0.75 4.29 4.49 1x4hA12 GLU 28 HB2 0.01 -0.20 0.05 -0.04 2.09 1.91 1x4hA12 GLU 28 HB3 0.02 -0.06 0.15 -0.04 1.99 2.05 1x4hA12 GLU 28 HG2 0.02 0.35 -0.18 -0.04 2.34 2.48 1x4hA12 GLU 28 HG3 0.01 0.12 -0.22 -0.04 2.34 2.20 1x4hA12 GLU 29 H 0.02 0.27 0.14 -0.55 8.60 8.49 1x4hA12 GLU 29 HA 0.02 0.07 0.32 -0.75 4.29 3.95 1x4hA12 GLU 29 HB2 0.04 0.03 0.16 -0.04 2.09 2.27 1x4hA12 GLU 29 HB3 0.03 0.03 0.05 -0.04 1.99 2.07 1x4hA12 GLU 29 HG2 0.04 0.05 0.03 -0.04 2.34 2.43 1x4hA12 GLU 29 HG3 0.05 -0.14 -0.12 -0.04 2.34 2.10 1x4hA12 GLU 30 H 0.01 0.06 -0.17 -0.55 8.60 7.96 1x4hA12 GLU 30 HA 0.01 0.15 0.43 -0.75 4.29 4.12 1x4hA12 GLU 30 HB2 0.01 0.06 0.07 -0.04 2.09 2.19 1x4hA12 GLU 30 HB3 0.01 -0.06 0.09 -0.04 1.99 1.98 1x4hA12 GLU 30 HG2 0.01 0.04 -0.05 -0.04 2.34 2.29 1x4hA12 GLU 30 HG3 0.00 0.02 -0.42 -0.04 2.34 1.90 1x4hA12 ALA 31 H 0.00 0.03 -0.18 -0.55 8.40 7.70 1x4hA12 ALA 31 HA 0.00 0.13 0.38 -0.75 4.34 4.10 1x4hA12 ALA 31 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 1x4hA12 LEU 32 H -0.01 0.54 -0.01 -0.55 8.37 8.35 1x4hA12 LEU 32 HA -0.02 0.03 0.26 -0.75 4.35 3.87 1x4hA12 LEU 32 HB2 -0.03 -0.01 0.01 -0.04 1.64 1.58 1x4hA12 LEU 32 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 1x4hA12 LEU 32 HG -0.05 -0.00 -0.12 -0.04 1.64 1.42 1x4hA12 LEU 32 HD13 -0.06 -0.00 -0.23 -0.04 0.93 0.60 1x4hA12 LEU 32 HD23 -0.05 0.01 -0.42 -0.04 0.89 0.39 1x4hA12 GLY 33 H -0.01 0.41 -0.39 -0.55 8.43 7.89 1x4hA12 GLY 33 HA2 -0.06 -0.01 0.37 -0.51 4.01 3.80 1x4hA12 GLY 33 HA3 -0.03 0.14 0.29 -0.51 4.01 3.90 1x4hA12 GLU 34 H -0.01 0.48 -0.12 -0.55 8.60 8.41 1x4hA12 GLU 34 HA -0.00 -0.02 0.39 -0.75 4.29 3.91 1x4hA12 GLU 34 HB2 -0.00 0.10 0.21 -0.04 2.09 2.36 1x4hA12 GLU 34 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1x4hA12 GLU 34 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.32 1x4hA12 GLU 34 HG3 -0.00 0.09 0.08 -0.04 2.34 2.46 1x4hA12 VAL 35 H 0.01 0.34 -0.85 -0.55 8.24 7.20 1x4hA12 VAL 35 HA 0.04 0.11 0.64 -0.75 4.13 4.16 1x4hA12 VAL 35 HB 0.03 0.21 0.07 -0.04 2.12 2.39 1x4hA12 VAL 35 HG13 0.08 -0.02 -0.06 -0.04 0.97 0.93 1x4hA12 VAL 35 HG23 0.01 -0.05 -0.19 -0.04 0.95 0.68 1x4hA12 LEU 36 H 0.05 0.38 0.00 -0.55 8.37 8.25 1x4hA12 LEU 36 HA 0.47 0.17 0.72 -0.75 4.35 4.96 1x4hA12 LEU 36 HB2 -0.11 0.03 0.02 -0.04 1.64 1.54 1x4hA12 LEU 36 HB3 0.06 -0.07 -0.02 -0.04 1.64 1.57 1x4hA12 LEU 36 HG 0.01 0.19 -0.07 -0.04 1.64 1.73 1x4hA12 LEU 36 HD13 -0.06 -0.04 -0.18 -0.04 0.93 0.61 1x4hA12 LEU 36 HD23 0.07 0.00 -0.16 -0.04 0.89 0.75 1x4hA12 GLN 37 H 0.04 0.57 0.04 -0.55 8.47 8.57 1x4hA12 GLN 37 HA 0.02 0.27 0.43 -0.75 4.36 4.32 1x4hA12 GLN 37 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 1x4hA12 GLN 37 HB3 0.01 -0.02 -0.10 -0.04 2.02 1.87 1x4hA12 GLN 37 HG2 -0.06 -0.10 0.06 -0.04 2.40 2.25 1x4hA12 GLN 37 HG3 -0.04 0.09 -0.18 -0.04 2.39 2.22 1x4hA12 GLN 37 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.79 1x4hA12 GLN 37 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.61 1x4hA12 GLN 38 H 0.05 0.18 -0.50 -0.55 8.47 7.65 1x4hA12 GLN 38 HA -0.05 0.00 0.21 -0.75 4.36 3.77 1x4hA12 GLN 38 HB2 -0.21 -0.02 -0.00 -0.04 2.15 1.87 1x4hA12 GLN 38 HB3 -0.10 0.06 0.01 -0.04 2.02 1.95 1x4hA12 GLN 38 HG2 -0.30 -0.00 -0.16 -0.04 2.40 1.90 1x4hA12 GLN 38 HG3 -1.14 0.02 -0.36 -0.04 2.39 0.87 1x4hA12 GLN 38 HE21 -0.04 0.08 0.08 -0.04 6.97 7.05 1x4hA12 GLN 38 HE22 -0.06 -0.09 0.04 -0.04 7.69 7.54 1x4hA12 PHE 39 H 0.31 0.21 -0.66 -0.55 8.34 7.65 1x4hA12 PHE 39 HA 0.04 0.06 0.46 -0.75 4.62 4.42 1x4hA12 PHE 39 HB2 0.29 0.07 0.02 -0.04 3.15 3.48 1x4hA12 PHE 39 HB3 -0.06 -0.08 -0.08 -0.04 3.06 2.80 1x4hA12 PHE 39 HD2 0.08 0.04 -0.06 -0.04 7.28 7.30 1x4hA12 PHE 39 HE2 0.02 0.09 0.04 -0.04 7.38 7.50 1x4hA12 PHE 39 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1x4hA12 GLY 40 H 0.55 0.34 -0.00 -0.55 8.43 8.77 1x4hA12 GLY 40 HA2 0.17 0.12 0.43 -0.51 4.01 4.22 1x4hA12 GLY 40 HA3 0.32 -0.14 0.29 -0.51 4.01 3.97 1x4hA12 ASP 41 H 0.13 0.09 0.13 -0.55 8.40 8.20 1x4hA12 ASP 41 HA 0.02 0.09 0.42 -0.75 4.63 4.41 1x4hA12 ASP 41 HB2 0.06 -0.10 0.14 -0.04 2.71 2.77 1x4hA12 ASP 41 HB3 0.02 0.08 -0.07 -0.04 2.70 2.69 1x4hA12 LEU 42 H -0.07 0.17 0.14 -0.55 8.37 8.05 1x4hA12 LEU 42 HA -0.35 0.11 0.76 -0.75 4.35 4.11 1x4hA12 LEU 42 HB2 -0.15 -0.01 0.12 -0.04 1.64 1.56 1x4hA12 LEU 42 HB3 -0.21 -0.05 -0.12 -0.04 1.64 1.21 1x4hA12 LEU 42 HG -0.54 0.15 -0.27 -0.04 1.64 0.94 1x4hA12 LEU 42 HD13 -0.16 -0.03 -0.01 -0.04 0.93 0.69 1x4hA12 LEU 42 HD23 -0.73 0.02 -0.24 -0.04 0.89 -0.10 1x4hA12 LYS 43 H -0.10 0.29 0.13 -0.55 8.42 8.19 1x4hA12 LYS 43 HA 0.02 -0.01 0.26 -0.75 4.32 3.84 1x4hA12 LYS 43 HB2 0.03 0.03 -0.11 -0.04 1.87 1.78 1x4hA12 LYS 43 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.69 1x4hA12 LYS 43 HG2 0.15 -0.02 -0.08 -0.04 1.46 1.47 1x4hA12 LYS 43 HG3 0.16 -0.00 -0.30 -0.04 1.46 1.28 1x4hA12 LYS 43 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 1x4hA12 LYS 43 HD3 0.06 0.02 -0.02 -0.04 1.68 1.70 1x4hA12 LYS 43 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 1x4hA12 LYS 43 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.98 1x4hA12 TYR 44 H -0.19 0.25 -0.08 -0.55 8.29 7.71 1x4hA12 TYR 44 HA -0.02 0.13 0.55 -0.75 4.56 4.47 1x4hA12 TYR 44 HB2 0.00 0.01 0.02 -0.04 3.06 3.05 1x4hA12 TYR 44 HB3 -0.00 0.06 -0.36 -0.04 2.98 2.64 1x4hA12 TYR 44 HD2 0.02 0.01 -0.40 -0.04 7.15 6.74 1x4hA12 TYR 44 HE2 0.05 0.03 -0.12 -0.04 6.85 6.76 1x4hA12 VAL 45 H 0.14 0.23 0.07 -0.55 8.24 8.13 1x4hA12 VAL 45 HA -0.03 0.18 1.10 -0.75 4.13 4.62 1x4hA12 VAL 45 HB -0.07 -0.02 -0.01 -0.04 2.12 1.98 1x4hA12 VAL 45 HG13 0.02 0.01 0.11 -0.04 0.97 1.07 1x4hA12 VAL 45 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1x4hA12 ARG 46 H 0.27 0.64 0.29 -0.55 8.46 9.11 1x4hA12 ARG 46 HA 0.14 0.14 0.99 -0.75 4.34 4.86 1x4hA12 ARG 46 HB2 0.26 -0.01 -0.08 -0.04 1.90 2.02 1x4hA12 ARG 46 HB3 0.29 -0.02 0.03 -0.04 1.80 2.05 1x4hA12 ARG 46 HG2 0.04 0.01 -0.07 -0.04 1.67 1.61 1x4hA12 ARG 46 HG3 0.11 -0.02 -0.07 -0.04 1.67 1.65 1x4hA12 ARG 46 HD2 0.08 0.06 -0.00 -0.04 3.22 3.32 1x4hA12 ARG 46 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1x4hA12 VAL 47 H 0.11 0.21 0.12 -0.55 8.24 8.13 1x4hA12 VAL 47 HA 0.12 0.03 1.09 -0.75 4.13 4.62 1x4hA12 VAL 47 HB 0.03 -0.02 -0.14 -0.04 2.12 1.95 1x4hA12 VAL 47 HG13 0.05 -0.02 0.07 -0.04 0.97 1.03 1x4hA12 VAL 47 HG23 0.03 0.07 -0.21 -0.04 0.95 0.80 1x4hA12 VAL 48 H 0.25 0.10 0.17 -0.55 8.24 8.21 1x4hA12 VAL 48 HA 0.15 0.02 0.43 -0.75 4.13 3.97 1x4hA12 VAL 48 HB 0.44 -0.03 0.06 -0.04 2.12 2.56 1x4hA12 VAL 48 HG13 0.22 0.01 -0.01 -0.04 0.97 1.16 1x4hA12 VAL 48 HG23 0.13 0.01 -0.10 -0.04 0.95 0.95 1x4hA12 LEU 49 H 0.09 0.16 0.24 -0.55 8.37 8.31 1x4hA12 LEU 49 HA 0.11 0.00 0.95 -0.75 4.35 4.66 1x4hA12 LEU 49 HB2 0.09 0.04 0.04 -0.04 1.64 1.76 1x4hA12 LEU 49 HB3 0.12 -0.01 0.06 -0.04 1.64 1.77 1x4hA12 LEU 49 HG 0.08 0.17 -0.34 -0.04 1.64 1.51 1x4hA12 LEU 49 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.93 1x4hA12 LEU 49 HD23 0.09 -0.01 -0.27 -0.04 0.89 0.66 1x4hA12 HIS 50 H 0.22 0.18 0.21 -0.55 8.41 8.48 1x4hA12 HIS 50 HA 0.06 0.09 0.47 -0.75 4.63 4.50 1x4hA12 HIS 50 HB2 0.10 0.09 0.26 -0.04 3.26 3.66 1x4hA12 HIS 50 HB3 0.04 -0.08 0.23 -0.04 3.20 3.35 1x4hA12 HIS 50 HD2 0.08 0.06 0.07 -0.04 6.97 7.13 1x4hA12 HIS 50 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 1x4hA12 PRO 51 HA 0.03 0.12 0.40 -0.51 4.44 4.48 1x4hA12 PRO 51 HB2 -0.00 0.03 0.11 -0.04 2.28 2.38 1x4hA12 PRO 51 HB3 -0.03 0.03 0.15 -0.04 2.02 2.13 1x4hA12 PRO 51 HG2 -0.10 0.01 0.02 -0.04 2.03 1.92 1x4hA12 PRO 51 HG3 -0.15 0.04 0.09 -0.04 2.03 1.98 1x4hA12 PRO 51 HD2 -1.12 0.03 0.25 -0.04 3.68 2.80 1x4hA12 PRO 51 HD3 -0.25 0.19 0.23 -0.04 3.65 3.77 1x4hA12 ASP 52 H 0.33 -0.10 -0.80 -0.55 8.40 7.29 1x4hA12 ASP 52 HA 0.07 0.23 0.93 -0.75 4.63 5.10 1x4hA12 ASP 52 HB2 0.11 0.05 -0.05 -0.04 2.71 2.79 1x4hA12 ASP 52 HB3 0.23 -0.10 0.08 -0.04 2.70 2.87 1x4hA12 THR 53 H 0.06 -0.02 0.10 -0.55 8.28 7.86 1x4hA12 THR 53 HA -0.01 0.26 0.87 -0.75 4.39 4.75 1x4hA12 THR 53 HB -0.22 0.04 0.02 -0.04 4.32 4.13 1x4hA12 THR 53 HG23 -0.41 -0.06 -0.03 -0.04 1.22 0.68 1x4hA12 GLU 54 H 0.07 0.18 0.08 -0.55 8.60 8.38 1x4hA12 GLU 54 HA 0.12 0.20 0.67 -0.75 4.29 4.52 1x4hA12 GLU 54 HB2 0.09 -0.01 0.18 -0.04 2.09 2.31 1x4hA12 GLU 54 HB3 0.10 0.01 0.25 -0.04 1.99 2.31 1x4hA12 GLU 54 HG2 0.07 0.01 0.02 -0.04 2.34 2.40 1x4hA12 GLU 54 HG3 0.06 0.04 -0.08 -0.04 2.34 2.32 1x4hA12 HIS 55 H 0.23 0.25 -0.57 -0.55 8.41 7.78 1x4hA12 HIS 55 HA 0.16 0.20 0.83 -0.75 4.63 5.07 1x4hA12 HIS 55 HB2 0.09 -0.07 0.06 -0.04 3.26 3.31 1x4hA12 HIS 55 HB3 0.34 0.10 -0.10 -0.04 3.20 3.50 1x4hA12 HIS 55 HD2 0.02 -0.04 -0.37 -0.04 6.97 6.54 1x4hA12 HIS 55 HE1 -0.16 0.01 -0.02 -0.04 7.75 7.55 1x4hA12 SER 56 H 0.18 0.29 0.12 -0.55 8.46 8.50 1x4hA12 SER 56 HA 0.06 0.02 0.30 -0.75 4.49 4.11 1x4hA12 SER 56 HB2 -0.10 -0.03 0.04 -0.04 3.95 3.81 1x4hA12 SER 56 HB3 -0.08 -0.09 -0.11 -0.04 3.93 3.61 1x4hA12 LYS 57 H 0.09 0.17 0.41 -0.55 8.42 8.53 1x4hA12 LYS 57 HA 0.12 0.03 0.37 -0.75 4.32 4.08 1x4hA12 LYS 57 HB2 0.09 -0.02 0.04 -0.04 1.87 1.94 1x4hA12 LYS 57 HB3 0.06 -0.01 0.05 -0.04 1.79 1.84 1x4hA12 LYS 57 HG2 0.06 -0.02 -0.08 -0.04 1.46 1.37 1x4hA12 LYS 57 HG3 0.09 -0.01 0.08 -0.04 1.46 1.58 1x4hA12 LYS 57 HD2 0.07 0.01 -0.19 -0.04 1.69 1.54 1x4hA12 LYS 57 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.60 1x4hA12 LYS 57 HE2 0.02 -0.04 -0.14 -0.04 2.99 2.79 1x4hA12 LYS 57 HE3 -0.07 0.05 -0.12 -0.04 2.99 2.81 1x4hA12 GLY 58 H -0.08 -0.04 -0.70 -0.55 8.43 7.06 1x4hA12 GLY 58 HA2 -0.23 0.14 0.21 -0.51 4.01 3.62 1x4hA12 GLY 58 HA3 -0.15 0.21 0.95 -0.51 4.01 4.51 1x4hA12 CYS 59 H -0.07 0.14 0.06 -0.55 8.50 8.09 1x4hA12 CYS 59 HA -0.32 0.17 0.65 -0.75 4.58 4.32 1x4hA12 CYS 59 HB2 0.06 -0.05 -0.06 -0.04 2.97 2.88 1x4hA12 CYS 59 HB3 -0.59 0.20 0.24 -0.04 2.97 2.77 1x4hA12 ALA 60 H -0.65 0.56 0.36 -0.55 8.40 8.12 1x4hA12 ALA 60 HA -0.06 -0.07 0.81 -0.75 4.34 4.27 1x4hA12 ALA 60 HB3 -0.07 0.05 -0.06 -0.04 1.41 1.29 1x4hA12 PHE 61 H 0.27 0.76 0.47 -0.55 8.34 9.28 1x4hA12 PHE 61 HA 0.20 0.20 1.20 -0.75 4.62 5.47 1x4hA12 PHE 61 HB2 0.21 -0.02 0.11 -0.04 3.15 3.42 1x4hA12 PHE 61 HB3 0.17 0.02 0.07 -0.04 3.06 3.28 1x4hA12 PHE 61 HD2 0.13 -0.02 -0.02 -0.04 7.28 7.33 1x4hA12 PHE 61 HE2 -0.29 0.00 -0.06 -0.04 7.38 6.99 1x4hA12 PHE 61 HZ -0.12 0.03 -0.07 -0.04 7.32 7.12 1x4hA12 ALA 62 H 0.09 0.74 0.45 -0.55 8.40 9.14 1x4hA12 ALA 62 HA -0.30 0.25 1.07 -0.75 4.34 4.61 1x4hA12 ALA 62 HB3 -0.16 -0.01 -0.04 -0.04 1.41 1.16 1x4hA12 GLN 63 H -0.47 0.34 0.19 -0.55 8.47 7.99 1x4hA12 GLN 63 HA -0.11 0.07 0.77 -0.75 4.36 4.35 1x4hA12 GLN 63 HB2 -0.77 -0.00 -0.16 -0.04 2.15 1.18 1x4hA12 GLN 63 HB3 -0.31 -0.15 0.10 -0.04 2.02 1.62 1x4hA12 GLN 63 HG2 0.01 0.10 0.11 -0.04 2.40 2.57 1x4hA12 GLN 63 HG3 0.01 0.08 0.21 -0.04 2.39 2.66 1x4hA12 GLN 63 HE21 0.07 -0.01 0.02 -0.04 6.97 7.02 1x4hA12 GLN 63 HE22 0.10 -0.03 -0.01 -0.04 7.69 7.70 1x4hA12 PHE 64 H 0.17 0.13 -0.07 -0.55 8.34 8.02 1x4hA12 PHE 64 HA -0.03 0.25 0.70 -0.75 4.62 4.79 1x4hA12 PHE 64 HB2 -0.03 -0.03 -0.03 -0.04 3.15 3.02 1x4hA12 PHE 64 HB3 -0.01 -0.15 0.06 -0.04 3.06 2.93 1x4hA12 PHE 64 HD2 -0.02 -0.07 -0.22 -0.04 7.28 6.94 1x4hA12 PHE 64 HE2 0.00 -0.02 -0.12 -0.04 7.38 7.21 1x4hA12 PHE 64 HZ -0.04 0.11 -0.05 -0.04 7.32 7.29 1x4hA12 MET 65 H 0.23 0.30 0.23 -0.55 8.47 8.68 1x4hA12 MET 65 HA 0.07 0.19 0.73 -0.75 4.52 4.76 1x4hA12 MET 65 HB2 0.09 -0.05 0.16 -0.04 2.15 2.31 1x4hA12 MET 65 HB3 0.06 0.02 0.06 -0.04 2.03 2.12 1x4hA12 MET 65 HG2 0.04 0.02 -0.09 -0.04 2.63 2.56 1x4hA12 MET 65 HG3 0.03 0.04 -0.27 -0.04 2.56 2.32 1x4hA12 MET 65 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 1x4hA12 THR 66 H 0.16 0.04 0.04 -0.55 8.28 7.97 1x4hA12 THR 66 HA 0.04 0.28 0.91 -0.75 4.39 4.87 1x4hA12 THR 66 HB 0.01 -0.07 0.03 -0.04 4.32 4.25 1x4hA12 THR 66 HG23 0.04 0.08 -0.15 -0.04 1.22 1.15 1x4hA12 GLN 67 H 0.01 0.28 0.10 -0.55 8.47 8.32 1x4hA12 GLN 67 HA -0.01 0.07 0.32 -0.75 4.36 3.99 1x4hA12 GLN 67 HB2 -0.01 -0.05 0.14 -0.04 2.15 2.19 1x4hA12 GLN 67 HB3 -0.02 0.07 -0.03 -0.04 2.02 2.00 1x4hA12 GLN 67 HG2 0.00 0.13 -0.02 -0.04 2.40 2.47 1x4hA12 GLN 67 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.35 1x4hA12 GLN 67 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1x4hA12 GLN 67 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 1x4hA12 GLU 68 H -0.03 0.10 -0.18 -0.55 8.60 7.94 1x4hA12 GLU 68 HA -0.06 0.08 0.33 -0.75 4.29 3.87 1x4hA12 GLU 68 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 1x4hA12 GLU 68 HB3 -0.03 0.05 -0.06 -0.04 1.99 1.91 1x4hA12 GLU 68 HG2 -0.03 0.05 -0.02 -0.04 2.34 2.29 1x4hA12 GLU 68 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.32 1x4hA12 ALA 69 H -0.10 0.15 -0.49 -0.55 8.40 7.42 1x4hA12 ALA 69 HA -0.25 0.13 0.29 -0.75 4.34 3.76 1x4hA12 ALA 69 HB3 -0.21 -0.03 0.04 -0.04 1.41 1.17 1x4hA12 ALA 70 H -0.41 0.27 -0.04 -0.55 8.40 7.68 1x4hA12 ALA 70 HA -0.71 0.01 0.27 -0.75 4.34 3.16 1x4hA12 ALA 70 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1x4hA12 GLN 71 H -0.21 0.41 -0.29 -0.55 8.47 7.84 1x4hA12 GLN 71 HA -0.13 -0.01 0.46 -0.75 4.36 3.93 1x4hA12 GLN 71 HB2 -0.10 0.16 0.13 -0.04 2.15 2.29 1x4hA12 GLN 71 HB3 -0.08 -0.03 0.07 -0.04 2.02 1.94 1x4hA12 GLN 71 HG2 -0.08 0.13 -0.02 -0.04 2.40 2.39 1x4hA12 GLN 71 HG3 -0.05 -0.01 0.00 -0.04 2.39 2.29 1x4hA12 GLN 71 HE21 -0.04 -0.00 0.03 -0.04 6.97 6.92 1x4hA12 GLN 71 HE22 -0.04 0.02 0.03 -0.04 7.69 7.65 1x4hA12 LYS 72 H -0.23 0.59 -0.06 -0.55 8.42 8.16 1x4hA12 LYS 72 HA -0.07 -0.02 0.41 -0.75 4.32 3.89 1x4hA12 LYS 72 HB2 -0.13 0.13 0.18 -0.04 1.87 2.01 1x4hA12 LYS 72 HB3 0.19 -0.02 0.06 -0.04 1.79 1.98 1x4hA12 LYS 72 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1x4hA12 LYS 72 HG3 -0.06 0.19 0.07 -0.04 1.46 1.62 1x4hA12 LYS 72 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.50 1x4hA12 LYS 72 HD3 0.07 0.04 0.00 -0.04 1.68 1.75 1x4hA12 LYS 72 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1x4hA12 LYS 72 HE3 -0.01 -0.11 -0.08 -0.04 2.99 2.76 1x4hA12 CYS 73 H -0.52 0.38 -0.57 -0.55 8.50 7.24 1x4hA12 CYS 73 HA -1.69 0.12 0.55 -0.75 4.58 2.80 1x4hA12 CYS 73 HB2 -0.66 -0.02 -0.01 -0.04 2.97 2.25 1x4hA12 CYS 73 HB3 -0.43 0.21 0.11 -0.04 2.97 2.82 1x4hA12 LEU 74 H -0.25 0.37 -0.06 -0.55 8.37 7.88 1x4hA12 LEU 74 HA -0.11 0.08 0.53 -0.75 4.35 4.10 1x4hA12 LEU 74 HB2 -0.09 0.00 0.29 -0.04 1.64 1.80 1x4hA12 LEU 74 HB3 -0.06 0.02 0.11 -0.04 1.64 1.66 1x4hA12 LEU 74 HG -0.13 0.31 0.13 -0.04 1.64 1.91 1x4hA12 LEU 74 HD13 -0.05 -0.03 0.05 -0.04 0.93 0.86 1x4hA12 LEU 74 HD23 -0.05 -0.02 -0.22 -0.04 0.89 0.56 1x4hA12 ALA 75 H -0.09 0.44 0.13 -0.55 8.40 8.33 1x4hA12 ALA 75 HA -0.03 -0.03 0.37 -0.75 4.34 3.91 1x4hA12 ALA 75 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1x4hA12 ALA 76 H -0.06 0.07 -0.93 -0.55 8.40 6.93 1x4hA12 ALA 76 HA 0.07 0.17 0.51 -0.75 4.34 4.33 1x4hA12 ALA 76 HB3 0.26 0.07 0.03 -0.04 1.41 1.73 1x4hA12 ALA 77 H -0.07 0.36 -0.01 -0.55 8.40 8.14 1x4hA12 ALA 77 HA 0.01 -0.09 0.62 -0.75 4.34 4.12 1x4hA12 ALA 77 HB3 -0.06 -0.05 0.24 -0.04 1.41 1.50 1x4hA12 SER 78 H -0.02 0.57 -0.28 -0.55 8.46 8.19 1x4hA12 SER 78 HA -0.02 -0.00 0.65 -0.75 4.49 4.37 1x4hA12 SER 78 HB2 -0.02 0.09 0.03 -0.04 3.95 4.01 1x4hA12 SER 78 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.02 1x4hA12 LEU 79 H -0.01 0.22 0.28 -0.55 8.37 8.31 1x4hA12 LEU 79 HA 0.00 0.00 0.40 -0.75 4.35 4.00 1x4hA12 LEU 79 HB2 -0.00 -0.01 0.14 -0.04 1.64 1.73 1x4hA12 LEU 79 HB3 -0.01 0.05 0.19 -0.04 1.64 1.83 1x4hA12 LEU 79 HG -0.01 -0.00 0.02 -0.04 1.64 1.61 1x4hA12 LEU 79 HD13 -0.01 -0.06 0.11 -0.04 0.93 0.93 1x4hA12 LEU 79 HD23 -0.00 -0.00 -0.32 -0.04 0.89 0.52 1x4hA12 GLU 80 H -0.01 -0.08 -0.46 -0.55 8.60 7.51 1x4hA12 GLU 80 HA -0.00 0.06 0.45 -0.75 4.29 4.05 1x4hA12 GLU 80 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.07 1x4hA12 GLU 80 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.94 1x4hA12 GLU 80 HG2 -0.00 0.01 -0.28 -0.04 2.34 2.04 1x4hA12 GLU 80 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 1x4hA12 ALA 81 H -0.00 0.02 -0.15 -0.55 8.40 7.72 1x4hA12 ALA 81 HA -0.00 -0.06 0.37 -0.75 4.34 3.89 1x4hA12 ALA 81 HB3 -0.00 0.04 0.16 -0.04 1.41 1.57 1x4hA12 GLU 82 H 0.00 -0.01 0.16 -0.55 8.60 8.21 1x4hA12 GLU 82 HA 0.00 0.12 0.47 -0.75 4.29 4.13 1x4hA12 GLU 82 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1x4hA12 GLU 82 HB3 0.00 -0.03 0.11 -0.04 1.99 2.03 1x4hA12 GLU 82 HG2 0.00 -0.03 0.10 -0.04 2.34 2.36 1x4hA12 GLU 82 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1x4hA12 GLY 83 H 0.01 0.09 0.09 -0.55 8.43 8.07 1x4hA12 GLY 83 HA2 0.01 -0.06 0.40 -0.51 4.01 3.85 1x4hA12 GLY 83 HA3 0.01 0.21 0.70 -0.51 4.01 4.42 1x4hA12 GLY 84 H 0.01 0.38 -0.61 -0.55 8.43 7.66 1x4hA12 GLY 84 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 1x4hA12 GLY 84 HA3 0.01 0.14 0.88 -0.51 4.01 4.53 1x4hA12 GLY 85 H 0.01 -0.01 0.10 -0.55 8.43 7.98 1x4hA12 GLY 85 HA2 0.02 0.39 0.07 -0.51 4.01 3.98 1x4hA12 GLY 85 HA3 0.00 -0.12 0.22 -0.51 4.01 3.60 1x4hA12 LEU 86 H 0.01 0.21 0.29 -0.55 8.37 8.34 1x4hA12 LEU 86 HA 0.03 0.18 0.80 -0.75 4.35 4.61 1x4hA12 LEU 86 HB2 0.03 0.01 0.17 -0.04 1.64 1.81 1x4hA12 LEU 86 HB3 0.03 -0.09 -0.04 -0.04 1.64 1.50 1x4hA12 LEU 86 HG 0.10 -0.01 -0.01 -0.04 1.64 1.68 1x4hA12 LEU 86 HD13 0.14 -0.01 -0.37 -0.04 0.93 0.65 1x4hA12 LEU 86 HD23 0.22 -0.02 -0.06 -0.04 0.89 0.99 1x4hA12 LYS 87 H 0.01 0.26 0.16 -0.55 8.42 8.29 1x4hA12 LYS 87 HA -0.01 0.27 0.76 -0.75 4.32 4.58 1x4hA12 LYS 87 HB2 0.00 0.04 -0.04 -0.04 1.87 1.83 1x4hA12 LYS 87 HB3 -0.01 -0.20 -0.22 -0.04 1.79 1.32 1x4hA12 LYS 87 HG2 -0.01 0.08 -0.23 -0.04 1.46 1.26 1x4hA12 LYS 87 HG3 -0.00 0.09 -0.43 -0.04 1.46 1.08 1x4hA12 LYS 87 HD2 -0.00 -0.05 -0.18 -0.04 1.69 1.42 1x4hA12 LYS 87 HD3 -0.01 -0.03 -0.31 -0.04 1.68 1.30 1x4hA12 LYS 87 HE2 -0.00 -0.00 -0.10 -0.04 2.99 2.85 1x4hA12 LYS 87 HE3 -0.00 0.06 -0.13 -0.04 2.99 2.87 1x4hA12 LEU 88 H -0.02 0.89 0.18 -0.55 8.37 8.87 1x4hA12 LEU 88 HA -0.01 0.19 0.98 -0.75 4.35 4.76 1x4hA12 LEU 88 HB2 -0.02 0.06 -0.04 -0.04 1.64 1.60 1x4hA12 LEU 88 HB3 -0.03 -0.04 0.17 -0.04 1.64 1.71 1x4hA12 LEU 88 HG -0.01 0.01 -0.07 -0.04 1.64 1.53 1x4hA12 LEU 88 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.78 1x4hA12 LEU 88 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 1x4hA12 ASP 89 H -0.00 0.27 0.07 -0.55 8.40 8.19 1x4hA12 ASP 89 HA -0.00 0.08 0.29 -0.75 4.63 4.24 1x4hA12 ASP 89 HB2 -0.00 0.18 0.11 -0.04 2.71 2.95 1x4hA12 ASP 89 HB3 0.00 0.03 0.17 -0.04 2.70 2.85 1x4hA12 GLY 90 H -0.00 0.04 -0.39 -0.55 8.43 7.53 1x4hA12 GLY 90 HA2 -0.00 0.03 0.17 -0.51 4.01 3.70 1x4hA12 GLY 90 HA3 -0.00 0.17 0.58 -0.51 4.01 4.25 1x4hA12 ARG 91 H -0.01 -0.01 -0.48 -0.55 8.46 7.40 1x4hA12 ARG 91 HA -0.02 0.18 0.94 -0.75 4.34 4.69 1x4hA12 ARG 91 HB2 -0.03 0.13 0.13 -0.04 1.90 2.09 1x4hA12 ARG 91 HB3 -0.04 0.25 -0.04 -0.04 1.80 1.93 1x4hA12 ARG 91 HG2 -0.01 0.06 -0.38 -0.04 1.67 1.31 1x4hA12 ARG 91 HG3 -0.02 -0.17 -0.06 -0.04 1.67 1.38 1x4hA12 ARG 91 HD2 -0.04 0.06 -0.14 -0.04 3.22 3.06 1x4hA12 ARG 91 HD3 -0.02 0.03 0.04 -0.04 3.22 3.23 1x4hA12 GLN 92 H -0.02 0.14 0.12 -0.55 8.47 8.16 1x4hA12 GLN 92 HA -0.02 0.15 0.57 -0.75 4.36 4.31 1x4hA12 GLN 92 HB2 -0.02 -0.04 0.14 -0.04 2.15 2.19 1x4hA12 GLN 92 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 1x4hA12 GLN 92 HG2 -0.02 -0.07 0.03 -0.04 2.40 2.30 1x4hA12 GLN 92 HG3 -0.02 0.11 -0.03 -0.04 2.39 2.41 1x4hA12 GLN 92 HE21 -0.01 0.11 0.20 -0.04 6.97 7.23 1x4hA12 GLN 92 HE22 -0.00 -0.13 -0.20 -0.04 7.69 7.32 1x4hA12 LEU 93 H -0.03 0.53 0.35 -0.55 8.37 8.68 1x4hA12 LEU 93 HA -0.08 0.32 0.89 -0.75 4.35 4.71 1x4hA12 LEU 93 HB2 -0.04 -0.00 0.03 -0.04 1.64 1.59 1x4hA12 LEU 93 HB3 -0.08 -0.09 -0.07 -0.04 1.64 1.36 1x4hA12 LEU 93 HG -0.03 0.02 -0.10 -0.04 1.64 1.50 1x4hA12 LEU 93 HD13 -0.02 -0.03 -0.20 -0.04 0.93 0.64 1x4hA12 LEU 93 HD23 -0.07 0.03 -0.16 -0.04 0.89 0.65 1x4hA12 LYS 94 H -0.12 0.45 0.27 -0.55 8.42 8.46 1x4hA12 LYS 94 HA -0.06 0.22 0.97 -0.75 4.32 4.71 1x4hA12 LYS 94 HB2 -0.09 0.01 0.19 -0.04 1.87 1.94 1x4hA12 LYS 94 HB3 -0.06 -0.01 0.02 -0.04 1.79 1.71 1x4hA12 LYS 94 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.42 1x4hA12 LYS 94 HG3 -0.04 0.05 -0.16 -0.04 1.46 1.27 1x4hA12 LYS 94 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1x4hA12 LYS 94 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1x4hA12 LYS 94 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1x4hA12 LYS 94 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 1x4hA12 VAL 95 H -0.06 0.25 0.10 -0.55 8.24 7.98 1x4hA12 VAL 95 HA -0.09 0.35 0.82 -0.75 4.13 4.46 1x4hA12 VAL 95 HB -0.08 0.04 0.03 -0.04 2.12 2.06 1x4hA12 VAL 95 HG13 -0.04 -0.03 -0.21 -0.04 0.97 0.65 1x4hA12 VAL 95 HG23 -0.07 0.00 -0.18 -0.04 0.95 0.66 1x4hA12 ASP 96 H 0.02 0.48 0.35 -0.55 8.40 8.71 1x4hA12 ASP 96 HA 0.01 0.14 0.83 -0.75 4.63 4.86 1x4hA12 ASP 96 HB2 0.04 0.05 -0.24 -0.04 2.71 2.52 1x4hA12 ASP 96 HB3 0.13 -0.02 -0.04 -0.04 2.70 2.72 1x4hA12 LEU 97 H 0.02 0.16 0.11 -0.55 8.37 8.12 1x4hA12 LEU 97 HA 0.05 0.17 0.39 -0.75 4.35 4.21 1x4hA12 LEU 97 HB2 0.00 -0.03 0.17 -0.04 1.64 1.74 1x4hA12 LEU 97 HB3 0.02 -0.00 0.21 -0.04 1.64 1.82 1x4hA12 LEU 97 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 1x4hA12 LEU 97 HD13 0.04 -0.06 -0.20 -0.04 0.93 0.66 1x4hA12 LEU 97 HD23 0.01 0.05 0.14 -0.04 0.89 1.05 1x4hA12 ALA 98 H 0.11 0.01 0.05 -0.55 8.40 8.03 1x4hA12 ALA 98 HA 0.06 0.17 0.51 -0.75 4.34 4.32 1x4hA12 ALA 98 HB3 0.16 -0.00 0.03 -0.04 1.41 1.56 1x4hA12 VAL 99 H 0.02 0.22 0.10 -0.55 8.24 8.04 1x4hA12 VAL 99 HA 0.03 0.06 0.47 -0.75 4.13 3.94 1x4hA12 VAL 99 HB 0.02 0.16 -0.25 -0.04 2.12 2.01 1x4hA12 VAL 99 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 1x4hA12 VAL 99 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1x4hA12 THR 100 H 0.01 0.17 0.06 -0.55 8.28 7.97 1x4hA12 THR 100 HA -0.06 0.05 0.51 -0.75 4.39 4.14 1x4hA12 THR 100 HB -0.04 0.01 -0.01 -0.04 4.32 4.24 1x4hA12 THR 100 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.16 1x4hA12 ARG 101 H -0.06 0.21 0.15 -0.55 8.46 8.20 1x4hA12 ARG 101 HA -0.03 0.20 0.84 -0.75 4.34 4.60 1x4hA12 ARG 101 HB2 -0.04 -0.01 0.17 -0.04 1.90 1.98 1x4hA12 ARG 101 HB3 -0.03 0.02 0.02 -0.04 1.80 1.77 1x4hA12 ARG 101 HG2 -0.02 -0.02 -0.40 -0.04 1.67 1.19 1x4hA12 ARG 101 HG3 -0.03 -0.00 -0.06 -0.04 1.67 1.55 1x4hA12 ARG 101 HD2 -0.02 0.04 -0.05 -0.04 3.22 3.15 1x4hA12 ARG 101 HD3 -0.01 -0.00 -0.10 -0.04 3.22 3.06 1x4hA12 ASP 102 H -0.03 0.25 -0.10 -0.55 8.40 7.97 1x4hA12 ASP 102 HA -0.04 0.01 0.32 -0.75 4.63 4.17 1x4hA12 ASP 102 HB2 -0.03 0.04 0.01 -0.04 2.71 2.69 1x4hA12 ASP 102 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.66 1x4hA12 GLU 103 H -0.04 0.22 0.37 -0.55 8.60 8.60 1x4hA12 GLU 103 HA -0.02 0.03 0.37 -0.75 4.29 3.92 1x4hA12 GLU 103 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 1x4hA12 GLU 103 HB3 -0.03 0.03 0.16 -0.04 1.99 2.12 1x4hA12 GLU 103 HG2 -0.04 0.03 0.18 -0.04 2.34 2.46 1x4hA12 GLU 103 HG3 -0.03 -0.03 0.18 -0.04 2.34 2.42 1x4hA12 ALA 104 H -0.02 0.45 0.46 -0.55 8.40 8.74 1x4hA12 ALA 104 HA -0.01 0.03 0.55 -0.75 4.34 4.16 1x4hA12 ALA 104 HB3 -0.02 0.01 -0.13 -0.04 1.41 1.23 1x4hA12 ALA 105 H -0.01 0.07 0.15 -0.55 8.40 8.06 1x4hA12 ALA 105 HA -0.01 0.12 0.50 -0.75 4.34 4.19 1x4hA12 ALA 105 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1x4hA12 SER 106 H -0.01 0.17 0.11 -0.55 8.46 8.18 1x4hA12 SER 106 HA -0.01 0.17 0.84 -0.75 4.49 4.73 1x4hA12 SER 106 HB2 -0.01 0.04 0.22 -0.04 3.95 4.16 1x4hA12 SER 106 HB3 -0.01 0.03 0.01 -0.04 3.93 3.93 1x4hA12 GLY 107 H -0.01 -0.01 -0.11 -0.55 8.43 7.76 1x4hA12 GLY 107 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 1x4hA12 GLY 107 HA3 -0.01 0.05 0.35 -0.51 4.01 3.90 1x4hA12 PRO 108 HA -0.00 0.06 0.42 -0.51 4.44 4.40 1x4hA12 PRO 108 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.26 1x4hA12 PRO 108 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1x4hA12 PRO 108 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 1x4hA12 PRO 108 HG3 -0.00 0.02 0.06 -0.04 2.03 2.06 1x4hA12 PRO 108 HD2 -0.00 0.11 0.20 -0.04 3.68 3.94 1x4hA12 PRO 108 HD3 -0.00 0.07 0.17 -0.04 3.65 3.85 1x4hA12 SER 109 H -0.00 0.14 0.10 -0.55 8.46 8.15 1x4hA12 SER 109 HA -0.00 0.02 0.49 -0.75 4.49 4.24 1x4hA12 SER 109 HB2 -0.00 0.28 -0.23 -0.04 3.95 3.95 1x4hA12 SER 109 HB3 -0.00 -0.06 -0.06 -0.04 3.93 3.77 1x4hA12 SER 110 H -0.00 0.13 0.11 -0.55 8.46 8.15 1x4hA12 SER 110 HA -0.00 -0.02 0.40 -0.75 4.49 4.12 1x4hA12 SER 110 HB2 -0.00 0.02 0.13 -0.04 3.95 4.05 1x4hA12 SER 110 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 1x4hA12 GLY 111 H -0.00 0.11 0.13 -0.55 8.43 8.12 1x4hA12 GLY 111 HA2 -0.00 0.02 0.18 -0.51 4.01 3.69 1x4hA12 GLY 111 HA3 -0.00 0.27 0.74 -0.51 4.01 4.52