============================================================================= 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 15 1.000 74.359 4.534 11.568 -99.200 -91.000 HIS 16 0.900 72.576 10.800 15.616 -99.200 -91.000 HIS 18 0.900 66.955 2.667 17.246 -99.200 -91.000 TYR 26 0.840 83.346 5.440 19.205 -99.200 -91.000 PHE 44 1.000 59.519 -7.256 4.460 -99.200 -91.000 PHE 71 1.000 80.201 4.709 9.244 -99.200 -91.000 PHE 74 1.000 73.585 -3.053 9.384 -99.200 -91.000 PHE 88 1.000 62.751 -17.191 -3.564 -99.200 -91.000 PHE 89 1.000 59.126 -14.022 -1.267 -99.200 -91.000 TRP 90 1.040 60.202 -9.321 -10.797 -99.200 -91.000 TRP6 90 1.020 58.270 -7.904 -10.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfsA12 GLY 1 HA2 -0.01 0.04 0.22 -0.51 4.01 3.76 1zfsA12 GLY 1 HA3 -0.00 0.05 0.17 -0.51 4.01 3.71 1zfsA12 SER 2 H -0.00 0.33 0.09 -0.55 8.46 8.33 1zfsA12 SER 2 HA -0.01 0.14 0.77 -0.75 4.49 4.64 1zfsA12 SER 2 HB2 -0.00 0.07 0.06 -0.04 3.95 4.03 1zfsA12 SER 2 HB3 -0.00 -0.04 0.14 -0.04 3.93 3.99 1zfsA12 GLU 3 H -0.01 0.23 -0.32 -0.55 8.60 7.96 1zfsA12 GLU 3 HA -0.01 0.11 0.41 -0.75 4.29 4.05 1zfsA12 GLU 3 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 1zfsA12 GLU 3 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 1zfsA12 GLU 3 HG2 -0.01 0.02 0.03 -0.04 2.34 2.35 1zfsA12 GLU 3 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1zfsA12 LEU 4 H -0.01 0.18 -0.14 -0.55 8.37 7.85 1zfsA12 LEU 4 HA -0.02 0.13 0.47 -0.75 4.35 4.18 1zfsA12 LEU 4 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 1zfsA12 LEU 4 HB3 -0.01 0.04 -0.00 -0.04 1.64 1.63 1zfsA12 LEU 4 HG -0.02 0.02 0.04 -0.04 1.64 1.64 1zfsA12 LEU 4 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1zfsA12 LEU 4 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1zfsA12 GLU 5 H -0.01 0.05 -0.37 -0.55 8.60 7.72 1zfsA12 GLU 5 HA -0.01 0.06 0.42 -0.75 4.29 4.00 1zfsA12 GLU 5 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1zfsA12 GLU 5 HB3 -0.01 0.06 0.16 -0.04 1.99 2.15 1zfsA12 GLU 5 HG2 -0.01 -0.01 -0.16 -0.04 2.34 2.12 1zfsA12 GLU 5 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.35 1zfsA12 THR 6 H -0.01 0.76 -0.24 -0.55 8.28 8.25 1zfsA12 THR 6 HA -0.00 -0.01 0.43 -0.75 4.39 4.05 1zfsA12 THR 6 HB -0.00 0.16 0.14 -0.04 4.32 4.58 1zfsA12 THR 6 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 1zfsA12 ALA 7 H -0.01 0.32 -0.70 -0.55 8.40 7.46 1zfsA12 ALA 7 HA -0.00 0.03 0.53 -0.75 4.34 4.14 1zfsA12 ALA 7 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1zfsA12 MET 8 H -0.01 0.38 -0.10 -0.55 8.47 8.19 1zfsA12 MET 8 HA -0.01 0.04 0.48 -0.75 4.52 4.29 1zfsA12 MET 8 HB2 -0.01 0.00 0.11 -0.04 2.15 2.21 1zfsA12 MET 8 HB3 -0.01 0.12 0.16 -0.04 2.03 2.26 1zfsA12 MET 8 HG2 -0.02 0.00 -0.22 -0.04 2.63 2.35 1zfsA12 MET 8 HG3 -0.02 -0.03 0.04 -0.04 2.56 2.51 1zfsA12 MET 8 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.00 1zfsA12 GLU 9 H -0.00 0.43 -0.12 -0.55 8.60 8.36 1zfsA12 GLU 9 HA -0.00 0.06 0.44 -0.75 4.29 4.04 1zfsA12 GLU 9 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 1zfsA12 GLU 9 HB3 -0.00 0.11 0.11 -0.04 1.99 2.17 1zfsA12 GLU 9 HG2 0.01 0.16 0.07 -0.04 2.34 2.54 1zfsA12 GLU 9 HG3 0.01 -0.03 -0.33 -0.04 2.34 1.95 1zfsA12 THR 10 H 0.01 0.43 -0.28 -0.55 8.28 7.89 1zfsA12 THR 10 HA 0.03 0.08 0.61 -0.75 4.39 4.36 1zfsA12 THR 10 HB 0.02 0.08 0.14 -0.04 4.32 4.52 1zfsA12 THR 10 HG23 0.02 0.03 0.15 -0.04 1.22 1.37 1zfsA12 LEU 11 H 0.03 0.49 0.04 -0.55 8.37 8.39 1zfsA12 LEU 11 HA 0.08 0.01 0.45 -0.75 4.35 4.14 1zfsA12 LEU 11 HB2 0.09 -0.05 0.07 -0.04 1.64 1.71 1zfsA12 LEU 11 HB3 0.05 0.01 0.13 -0.04 1.64 1.80 1zfsA12 LEU 11 HG 0.02 0.07 0.19 -0.04 1.64 1.87 1zfsA12 LEU 11 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1zfsA12 LEU 11 HD23 0.02 -0.04 0.01 -0.04 0.89 0.83 1zfsA12 ILE 12 H 0.03 0.27 -0.63 -0.55 8.25 7.37 1zfsA12 ILE 12 HA 0.04 0.03 0.49 -0.75 4.18 3.98 1zfsA12 ILE 12 HB 0.00 0.14 0.09 -0.04 1.89 2.08 1zfsA12 ILE 12 HG12 -0.12 -0.08 0.01 -0.04 1.49 1.26 1zfsA12 ILE 12 HG13 -0.03 0.02 0.06 -0.04 1.21 1.22 1zfsA12 ILE 12 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.76 1zfsA12 ILE 12 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.73 1zfsA12 ASN 13 H 0.07 0.34 -0.27 -0.55 8.53 8.12 1zfsA12 ASN 13 HA 0.11 0.06 0.48 -0.75 4.76 4.65 1zfsA12 ASN 13 HB2 0.06 0.08 0.28 -0.04 2.88 3.26 1zfsA12 ASN 13 HB3 0.06 -0.05 0.03 -0.04 2.79 2.80 1zfsA12 ASN 13 HD21 0.03 -0.11 -0.02 -0.04 7.03 6.89 1zfsA12 ASN 13 HD22 0.02 -0.12 -0.02 -0.04 7.74 7.59 1zfsA12 VAL 14 H 0.11 0.54 -0.04 -0.55 8.24 8.30 1zfsA12 VAL 14 HA 0.12 0.08 0.47 -0.75 4.13 4.04 1zfsA12 VAL 14 HB 0.11 -0.03 0.04 -0.04 2.12 2.21 1zfsA12 VAL 14 HG13 0.08 0.05 0.02 -0.04 0.97 1.08 1zfsA12 VAL 14 HG23 0.12 0.01 0.03 -0.04 0.95 1.06 1zfsA12 PHE 15 H 0.24 0.34 -0.44 -0.55 8.34 7.92 1zfsA12 PHE 15 HA 0.01 -0.04 0.40 -0.75 4.62 4.24 1zfsA12 PHE 15 HB2 0.03 0.14 0.18 -0.04 3.15 3.45 1zfsA12 PHE 15 HB3 0.02 0.19 0.18 -0.04 3.06 3.41 1zfsA12 PHE 15 HD2 -0.00 0.06 -0.18 -0.04 7.28 7.11 1zfsA12 PHE 15 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.22 1zfsA12 PHE 15 HZ -0.03 -0.04 -0.07 -0.04 7.32 7.14 1zfsA12 HIS 16 H 0.29 0.45 -0.39 -0.55 8.41 8.22 1zfsA12 HIS 16 HA -0.03 0.02 0.61 -0.75 4.63 4.47 1zfsA12 HIS 16 HB2 0.14 0.01 0.07 -0.04 3.26 3.45 1zfsA12 HIS 16 HB3 0.06 0.13 0.10 -0.04 3.20 3.44 1zfsA12 HIS 16 HD2 -0.00 0.03 -0.08 -0.04 6.97 6.87 1zfsA12 HIS 16 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 1zfsA12 ALA 17 H 0.04 0.18 -0.58 -0.55 8.40 7.50 1zfsA12 ALA 17 HA -0.18 0.08 0.49 -0.75 4.34 3.97 1zfsA12 ALA 17 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 1zfsA12 HIS 18 H -0.01 0.39 -0.11 -0.55 8.41 8.14 1zfsA12 HIS 18 HA -0.14 0.20 0.76 -0.75 4.63 4.70 1zfsA12 HIS 18 HB2 -0.19 0.04 0.08 -0.04 3.26 3.15 1zfsA12 HIS 18 HB3 -0.15 -0.05 0.02 -0.04 3.20 2.98 1zfsA12 HIS 18 HD2 -0.07 -0.01 -0.04 -0.04 6.97 6.81 1zfsA12 HIS 18 HE1 -0.03 -0.00 -0.05 -0.04 7.75 7.63 1zfsA12 SER 19 H -0.28 0.39 -0.02 -0.55 8.46 8.00 1zfsA12 SER 19 HA -0.27 -0.06 0.40 -0.75 4.49 3.80 1zfsA12 SER 19 HB2 -0.43 0.07 0.17 -0.04 3.95 3.71 1zfsA12 SER 19 HB3 -0.38 0.04 -0.06 -0.04 3.93 3.48 1zfsA12 GLY 20 H -0.33 0.31 -0.42 -0.55 8.43 7.44 1zfsA12 GLY 20 HA2 -0.12 0.00 0.53 -0.51 4.01 3.91 1zfsA12 GLY 20 HA3 -0.30 0.14 0.26 -0.51 4.01 3.60 1zfsA12 LYS 21 H -0.18 0.25 -0.92 -0.55 8.42 7.01 1zfsA12 LYS 21 HA -0.12 0.15 0.62 -0.75 4.32 4.22 1zfsA12 LYS 21 HB2 -0.21 0.29 0.17 -0.04 1.87 2.08 1zfsA12 LYS 21 HB3 -0.12 0.05 0.11 -0.04 1.79 1.79 1zfsA12 LYS 21 HG2 -0.08 -0.05 0.01 -0.04 1.46 1.30 1zfsA12 LYS 21 HG3 -0.11 -0.00 0.12 -0.04 1.46 1.42 1zfsA12 LYS 21 HD2 -0.11 -0.04 0.02 -0.04 1.69 1.52 1zfsA12 LYS 21 HD3 -0.25 0.12 0.06 -0.04 1.68 1.56 1zfsA12 LYS 21 HE2 -0.12 -0.03 0.04 -0.04 2.99 2.84 1zfsA12 LYS 21 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1zfsA12 GLU 22 H -0.10 0.23 -0.23 -0.55 8.60 7.95 1zfsA12 GLU 22 HA -0.05 0.22 0.72 -0.75 4.29 4.42 1zfsA12 GLU 22 HB2 -0.09 0.00 0.08 -0.04 2.09 2.04 1zfsA12 GLU 22 HB3 -0.05 -0.02 0.14 -0.04 1.99 2.02 1zfsA12 GLU 22 HG2 -0.06 0.09 -0.10 -0.04 2.34 2.23 1zfsA12 GLU 22 HG3 -0.06 -0.14 -0.04 -0.04 2.34 2.07 1zfsA12 GLY 23 H -0.06 0.18 -0.45 -0.55 8.43 7.55 1zfsA12 GLY 23 HA2 0.00 0.07 0.30 -0.51 4.01 3.87 1zfsA12 GLY 23 HA3 0.01 0.20 0.61 -0.51 4.01 4.31 1zfsA12 ASP 24 H -0.07 0.08 -0.58 -0.55 8.40 7.28 1zfsA12 ASP 24 HA -0.17 0.11 0.60 -0.75 4.63 4.42 1zfsA12 ASP 24 HB2 -0.16 -0.04 0.11 -0.04 2.71 2.58 1zfsA12 ASP 24 HB3 -0.32 0.17 0.20 -0.04 2.70 2.71 1zfsA12 LYS 25 H -0.00 0.26 -1.25 -0.55 8.42 6.87 1zfsA12 LYS 25 HA -0.04 0.04 0.08 -0.75 4.32 3.64 1zfsA12 LYS 25 HB2 0.03 -0.00 0.04 -0.04 1.87 1.89 1zfsA12 LYS 25 HB3 0.11 0.03 -0.07 -0.04 1.79 1.81 1zfsA12 LYS 25 HG2 0.14 0.00 0.05 -0.04 1.46 1.61 1zfsA12 LYS 25 HG3 0.03 -0.05 0.06 -0.04 1.46 1.45 1zfsA12 LYS 25 HD2 0.10 -0.00 -0.04 -0.04 1.69 1.71 1zfsA12 LYS 25 HD3 0.18 0.00 0.01 -0.04 1.68 1.83 1zfsA12 LYS 25 HE2 0.06 0.00 0.02 -0.04 2.99 3.02 1zfsA12 LYS 25 HE3 0.06 -0.00 0.01 -0.04 2.99 3.02 1zfsA12 TYR 26 H -0.02 0.03 -0.64 -0.55 8.29 7.10 1zfsA12 TYR 26 HA 0.07 0.14 0.67 -0.75 4.56 4.68 1zfsA12 TYR 26 HB2 0.06 -0.01 0.07 -0.04 3.06 3.14 1zfsA12 TYR 26 HB3 0.04 -0.01 -0.00 -0.04 2.98 2.96 1zfsA12 TYR 26 HD2 0.05 -0.00 -0.13 -0.04 7.15 7.03 1zfsA12 TYR 26 HE2 0.03 0.01 -0.04 -0.04 6.85 6.81 1zfsA12 LYS 27 H -0.59 0.52 -0.07 -0.55 8.42 7.72 1zfsA12 LYS 27 HA 0.12 0.07 0.68 -0.75 4.32 4.44 1zfsA12 LYS 27 HB2 -0.08 0.01 -0.25 -0.04 1.87 1.51 1zfsA12 LYS 27 HB3 -0.48 -0.05 -0.03 -0.04 1.79 1.19 1zfsA12 LYS 27 HG2 -0.00 0.19 0.03 -0.04 1.46 1.64 1zfsA12 LYS 27 HG3 0.11 -0.06 0.07 -0.04 1.46 1.54 1zfsA12 LYS 27 HD2 0.07 -0.03 -0.11 -0.04 1.69 1.58 1zfsA12 LYS 27 HD3 0.05 -0.05 -0.36 -0.04 1.68 1.28 1zfsA12 LYS 27 HE2 0.08 -0.06 -0.12 -0.04 2.99 2.85 1zfsA12 LYS 27 HE3 0.19 0.06 -0.06 -0.04 2.99 3.14 1zfsA12 LEU 28 H 0.16 0.22 0.23 -0.55 8.37 8.43 1zfsA12 LEU 28 HA -0.13 0.17 0.64 -0.75 4.35 4.27 1zfsA12 LEU 28 HB2 0.25 0.05 0.13 -0.04 1.64 2.03 1zfsA12 LEU 28 HB3 0.11 -0.11 0.16 -0.04 1.64 1.75 1zfsA12 LEU 28 HG -0.14 0.02 0.14 -0.04 1.64 1.62 1zfsA12 LEU 28 HD13 -0.42 0.02 0.07 -0.04 0.93 0.55 1zfsA12 LEU 28 HD23 -0.17 -0.01 0.03 -0.04 0.89 0.69 1zfsA12 SER 29 H -0.13 0.11 0.28 -0.55 8.46 8.17 1zfsA12 SER 29 HA -0.05 0.25 1.00 -0.75 4.49 4.95 1zfsA12 SER 29 HB2 -0.09 0.20 -0.01 -0.04 3.95 4.01 1zfsA12 SER 29 HB3 -0.09 -0.09 0.13 -0.04 3.93 3.84 1zfsA12 LYS 30 H -0.03 0.48 0.28 -0.55 8.42 8.60 1zfsA12 LYS 30 HA -0.02 0.06 0.41 -0.75 4.32 4.02 1zfsA12 LYS 30 HB2 0.00 0.07 0.15 -0.04 1.87 2.04 1zfsA12 LYS 30 HB3 -0.01 0.00 0.18 -0.04 1.79 1.93 1zfsA12 LYS 30 HG2 -0.01 0.00 -0.29 -0.04 1.46 1.12 1zfsA12 LYS 30 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 1zfsA12 LYS 30 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1zfsA12 LYS 30 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1zfsA12 LYS 30 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.84 1zfsA12 LYS 30 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1zfsA12 LYS 31 H -0.04 0.13 -0.11 -0.55 8.42 7.85 1zfsA12 LYS 31 HA -0.03 0.15 0.51 -0.75 4.32 4.18 1zfsA12 LYS 31 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 1zfsA12 LYS 31 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.76 1zfsA12 LYS 31 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.43 1zfsA12 LYS 31 HG3 -0.04 0.01 -0.28 -0.04 1.46 1.11 1zfsA12 LYS 31 HD2 -0.03 -0.08 0.14 -0.04 1.69 1.69 1zfsA12 LYS 31 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1zfsA12 LYS 31 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1zfsA12 LYS 31 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1zfsA12 GLU 32 H -0.09 0.04 -0.33 -0.55 8.60 7.68 1zfsA12 GLU 32 HA -0.10 0.14 0.39 -0.75 4.29 3.97 1zfsA12 GLU 32 HB2 -0.17 -0.10 0.25 -0.04 2.09 2.03 1zfsA12 GLU 32 HB3 -0.23 0.04 -0.03 -0.04 1.99 1.74 1zfsA12 GLU 32 HG2 -0.11 0.17 -0.05 -0.04 2.34 2.30 1zfsA12 GLU 32 HG3 -0.10 -0.09 0.03 -0.04 2.34 2.14 1zfsA12 LEU 33 H -0.18 0.42 -0.04 -0.55 8.37 8.03 1zfsA12 LEU 33 HA -0.35 0.04 0.41 -0.75 4.35 3.69 1zfsA12 LEU 33 HB2 -0.23 0.02 -0.01 -0.04 1.64 1.38 1zfsA12 LEU 33 HB3 -0.82 -0.04 0.08 -0.04 1.64 0.82 1zfsA12 LEU 33 HG -0.11 0.06 0.14 -0.04 1.64 1.70 1zfsA12 LEU 33 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.91 1zfsA12 LEU 33 HD23 -0.07 -0.03 -0.08 -0.04 0.89 0.67 1zfsA12 LYS 34 H -0.08 0.25 -0.53 -0.55 8.42 7.50 1zfsA12 LYS 34 HA -0.00 0.01 0.34 -0.75 4.32 3.91 1zfsA12 LYS 34 HB2 -0.02 0.07 0.12 -0.04 1.87 2.00 1zfsA12 LYS 34 HB3 -0.04 0.20 0.14 -0.04 1.79 2.05 1zfsA12 LYS 34 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.38 1zfsA12 LYS 34 HG3 -0.02 0.01 -0.24 -0.04 1.46 1.17 1zfsA12 LYS 34 HD2 0.00 -0.09 -0.02 -0.04 1.69 1.54 1zfsA12 LYS 34 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1zfsA12 LYS 34 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1zfsA12 LYS 34 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1zfsA12 ASP 35 H -0.10 0.39 -0.29 -0.55 8.40 7.85 1zfsA12 ASP 35 HA -0.09 0.05 0.41 -0.75 4.63 4.26 1zfsA12 ASP 35 HB2 -0.20 0.12 0.15 -0.04 2.71 2.73 1zfsA12 ASP 35 HB3 -0.24 -0.02 -0.02 -0.04 2.70 2.38 1zfsA12 LEU 36 H -0.21 0.38 -0.15 -0.55 8.37 7.84 1zfsA12 LEU 36 HA -0.24 0.04 0.40 -0.75 4.35 3.80 1zfsA12 LEU 36 HB2 -0.10 0.07 0.12 -0.04 1.64 1.69 1zfsA12 LEU 36 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.53 1zfsA12 LEU 36 HG -0.26 0.24 0.07 -0.04 1.64 1.65 1zfsA12 LEU 36 HD13 -0.21 -0.02 -0.05 -0.04 0.93 0.61 1zfsA12 LEU 36 HD23 -0.28 0.00 -0.08 -0.04 0.89 0.49 1zfsA12 LEU 37 H -0.01 0.49 -0.21 -0.55 8.37 8.08 1zfsA12 LEU 37 HA 0.07 0.02 0.55 -0.75 4.35 4.24 1zfsA12 LEU 37 HB2 0.06 0.04 0.03 -0.04 1.64 1.74 1zfsA12 LEU 37 HB3 0.08 0.11 -0.08 -0.04 1.64 1.71 1zfsA12 LEU 37 HG 0.19 -0.01 0.00 -0.04 1.64 1.79 1zfsA12 LEU 37 HD13 0.23 0.01 -0.08 -0.04 0.93 1.06 1zfsA12 LEU 37 HD23 0.18 -0.00 -0.04 -0.04 0.89 0.98 1zfsA12 GLN 38 H -0.01 0.44 -0.13 -0.55 8.47 8.22 1zfsA12 GLN 38 HA 0.01 -0.02 0.42 -0.75 4.36 4.02 1zfsA12 GLN 38 HB2 -0.00 -0.06 0.12 -0.04 2.15 2.17 1zfsA12 GLN 38 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.07 1zfsA12 GLN 38 HG2 -0.03 0.00 -0.02 -0.04 2.40 2.31 1zfsA12 GLN 38 HG3 -0.05 0.11 0.08 -0.04 2.39 2.49 1zfsA12 GLN 38 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 1zfsA12 GLN 38 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 1zfsA12 THR 39 H -0.03 0.09 -0.91 -0.55 8.28 6.88 1zfsA12 THR 39 HA -0.01 0.09 0.60 -0.75 4.39 4.32 1zfsA12 THR 39 HB -0.02 -0.06 -0.02 -0.04 4.32 4.18 1zfsA12 THR 39 HG23 -0.11 -0.07 -0.03 -0.04 1.22 0.97 1zfsA12 GLU 40 H 0.01 0.27 0.07 -0.55 8.60 8.40 1zfsA12 GLU 40 HA 0.05 0.21 0.88 -0.75 4.29 4.68 1zfsA12 GLU 40 HB2 0.04 0.00 0.03 -0.04 2.09 2.13 1zfsA12 GLU 40 HB3 0.04 0.00 0.08 -0.04 1.99 2.08 1zfsA12 GLU 40 HG2 0.03 0.05 -0.27 -0.04 2.34 2.10 1zfsA12 GLU 40 HG3 0.02 0.06 0.05 -0.04 2.34 2.43 1zfsA12 LEU 41 H 0.06 0.20 0.14 -0.55 8.37 8.23 1zfsA12 LEU 41 HA 0.24 0.12 0.82 -0.75 4.35 4.78 1zfsA12 LEU 41 HB2 0.09 0.04 0.19 -0.04 1.64 1.92 1zfsA12 LEU 41 HB3 0.13 -0.13 0.23 -0.04 1.64 1.83 1zfsA12 LEU 41 HG 0.03 0.00 0.02 -0.04 1.64 1.65 1zfsA12 LEU 41 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.65 1zfsA12 LEU 41 HD23 0.06 0.01 0.05 -0.04 0.89 0.97 1zfsA12 SER 42 H 0.07 0.12 -0.53 -0.55 8.46 7.57 1zfsA12 SER 42 HA 0.04 0.02 0.25 -0.75 4.49 4.04 1zfsA12 SER 42 HB2 0.01 -0.12 0.05 -0.04 3.95 3.84 1zfsA12 SER 42 HB3 0.02 0.24 -0.02 -0.04 3.93 4.13 1zfsA12 SER 43 H 0.01 0.11 -0.25 -0.55 8.46 7.79 1zfsA12 SER 43 HA -0.09 0.05 0.36 -0.75 4.49 4.05 1zfsA12 SER 43 HB2 -0.14 -0.00 0.03 -0.04 3.95 3.80 1zfsA12 SER 43 HB3 -0.41 -0.01 -0.02 -0.04 3.93 3.45 1zfsA12 PHE 44 H 0.13 0.00 -0.35 -0.55 8.34 7.57 1zfsA12 PHE 44 HA 0.00 0.09 0.47 -0.75 4.62 4.43 1zfsA12 PHE 44 HB2 0.01 -0.08 0.16 -0.04 3.15 3.21 1zfsA12 PHE 44 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 1zfsA12 PHE 44 HD2 -0.01 -0.00 0.02 -0.04 7.28 7.25 1zfsA12 PHE 44 HE2 -0.04 0.03 -0.01 -0.04 7.38 7.32 1zfsA12 PHE 44 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 1zfsA12 LEU 45 H 0.22 0.22 0.01 -0.55 8.37 8.27 1zfsA12 LEU 45 HA 0.08 0.04 0.59 -0.75 4.35 4.30 1zfsA12 LEU 45 HB2 0.09 0.05 0.18 -0.04 1.64 1.92 1zfsA12 LEU 45 HB3 0.06 -0.00 -0.00 -0.04 1.64 1.66 1zfsA12 LEU 45 HG 0.04 0.03 -0.01 -0.04 1.64 1.66 1zfsA12 LEU 45 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.91 1zfsA12 LEU 45 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 1zfsA12 ASP 46 H 0.04 0.21 0.15 -0.55 8.40 8.26 1zfsA12 ASP 46 HA 0.02 0.12 0.32 -0.75 4.63 4.34 1zfsA12 ASP 46 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 1zfsA12 ASP 46 HB3 0.01 -0.14 0.02 -0.04 2.70 2.55 1zfsA12 VAL 47 H 0.01 -0.03 0.14 -0.55 8.24 7.81 1zfsA12 VAL 47 HA 0.02 0.10 0.39 -0.75 4.13 3.89 1zfsA12 VAL 47 HB 0.04 0.22 -0.21 -0.04 2.12 2.14 1zfsA12 VAL 47 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 1zfsA12 VAL 47 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 1zfsA12 GLN 48 H 0.01 0.24 0.12 -0.55 8.47 8.29 1zfsA12 GLN 48 HA 0.00 0.10 0.37 -0.75 4.36 4.08 1zfsA12 GLN 48 HB2 -0.00 0.06 -0.01 -0.04 2.15 2.16 1zfsA12 GLN 48 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 1zfsA12 GLN 48 HG2 0.01 0.03 0.16 -0.04 2.40 2.56 1zfsA12 GLN 48 HG3 0.00 -0.19 0.10 -0.04 2.39 2.27 1zfsA12 GLN 48 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.86 1zfsA12 GLN 48 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 1zfsA12 LYS 49 H 0.00 0.03 -0.10 -0.55 8.42 7.79 1zfsA12 LYS 49 HA -0.00 0.13 0.47 -0.75 4.32 4.17 1zfsA12 LYS 49 HB2 -0.00 0.04 0.02 -0.04 1.87 1.89 1zfsA12 LYS 49 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 1zfsA12 LYS 49 HG2 0.00 -0.21 0.07 -0.04 1.46 1.27 1zfsA12 LYS 49 HG3 -0.00 0.03 -0.10 -0.04 1.46 1.36 1zfsA12 LYS 49 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.66 1zfsA12 LYS 49 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1zfsA12 LYS 49 HE2 -0.00 -0.08 0.05 -0.04 2.99 2.92 1zfsA12 LYS 49 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1zfsA12 ASP 50 H 0.00 -0.01 -0.42 -0.55 8.40 7.43 1zfsA12 ASP 50 HA 0.00 0.18 0.79 -0.75 4.63 4.85 1zfsA12 ASP 50 HB2 0.01 0.03 0.05 -0.04 2.71 2.76 1zfsA12 ASP 50 HB3 0.00 -0.13 0.08 -0.04 2.70 2.62 1zfsA12 ALA 51 H 0.00 0.37 -0.07 -0.55 8.40 8.16 1zfsA12 ALA 51 HA 0.01 0.18 0.39 -0.75 4.34 4.16 1zfsA12 ALA 51 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1zfsA12 ASP 52 H 0.01 0.11 -0.33 -0.55 8.40 7.64 1zfsA12 ASP 52 HA 0.01 0.06 0.40 -0.75 4.63 4.35 1zfsA12 ASP 52 HB2 0.00 -0.01 0.02 -0.04 2.71 2.69 1zfsA12 ASP 52 HB3 0.00 0.04 -0.00 -0.04 2.70 2.70 1zfsA12 ALA 53 H 0.01 0.24 -0.44 -0.55 8.40 7.66 1zfsA12 ALA 53 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1zfsA12 ALA 53 HB3 0.01 0.03 0.05 -0.04 1.41 1.47 1zfsA12 VAL 54 H 0.02 0.39 -0.40 -0.55 8.24 7.70 1zfsA12 VAL 54 HA 0.04 0.05 0.55 -0.75 4.13 4.02 1zfsA12 VAL 54 HB 0.02 0.07 0.10 -0.04 2.12 2.28 1zfsA12 VAL 54 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1zfsA12 VAL 54 HG23 0.04 -0.02 0.01 -0.04 0.95 0.94 1zfsA12 ASP 55 H 0.02 0.40 -0.15 -0.55 8.40 8.12 1zfsA12 ASP 55 HA 0.02 0.03 0.44 -0.75 4.63 4.36 1zfsA12 ASP 55 HB2 0.01 0.01 0.11 -0.04 2.71 2.79 1zfsA12 ASP 55 HB3 0.01 0.11 0.15 -0.04 2.70 2.93 1zfsA12 LYS 56 H 0.01 0.48 -0.16 -0.55 8.42 8.20 1zfsA12 LYS 56 HA 0.01 0.06 0.43 -0.75 4.32 4.07 1zfsA12 LYS 56 HB2 0.01 -0.00 0.05 -0.04 1.87 1.88 1zfsA12 LYS 56 HB3 0.01 0.12 0.12 -0.04 1.79 2.01 1zfsA12 LYS 56 HG2 0.01 0.11 -0.12 -0.04 1.46 1.41 1zfsA12 LYS 56 HG3 0.01 -0.05 -0.27 -0.04 1.46 1.11 1zfsA12 LYS 56 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1zfsA12 LYS 56 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1zfsA12 LYS 56 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1zfsA12 LYS 56 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.88 1zfsA12 ILE 57 H 0.02 0.38 -0.26 -0.55 8.25 7.85 1zfsA12 ILE 57 HA 0.02 0.05 0.41 -0.75 4.18 3.90 1zfsA12 ILE 57 HB 0.04 0.29 0.24 -0.04 1.89 2.42 1zfsA12 ILE 57 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.42 1zfsA12 ILE 57 HG13 -0.00 -0.05 0.03 -0.04 1.21 1.15 1zfsA12 ILE 57 HG23 0.10 -0.00 -0.12 -0.04 0.93 0.87 1zfsA12 ILE 57 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1zfsA12 MET 58 H 0.04 0.44 -0.41 -0.55 8.47 7.99 1zfsA12 MET 58 HA 0.06 -0.05 0.44 -0.75 4.52 4.23 1zfsA12 MET 58 HB2 0.03 0.20 0.10 -0.04 2.15 2.44 1zfsA12 MET 58 HB3 0.03 -0.09 -0.03 -0.04 2.03 1.89 1zfsA12 MET 58 HG2 0.05 0.22 0.08 -0.04 2.63 2.95 1zfsA12 MET 58 HG3 0.03 -0.05 0.02 -0.04 2.56 2.52 1zfsA12 MET 58 HE3 0.03 -0.03 -0.09 -0.04 2.10 1.97 1zfsA12 LYS 59 H 0.02 0.34 -0.41 -0.55 8.42 7.81 1zfsA12 LYS 59 HA 0.01 0.01 0.22 -0.75 4.32 3.82 1zfsA12 LYS 59 HB2 0.01 0.09 0.14 -0.04 1.87 2.07 1zfsA12 LYS 59 HB3 0.01 0.18 0.15 -0.04 1.79 2.08 1zfsA12 LYS 59 HG2 0.01 0.01 -0.19 -0.04 1.46 1.24 1zfsA12 LYS 59 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 1zfsA12 LYS 59 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1zfsA12 LYS 59 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1zfsA12 LYS 59 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 1zfsA12 LYS 59 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1zfsA12 GLU 60 H 0.01 0.36 -0.36 -0.55 8.60 8.07 1zfsA12 GLU 60 HA 0.01 0.07 0.41 -0.75 4.29 4.02 1zfsA12 GLU 60 HB2 0.00 0.09 0.05 -0.04 2.09 2.20 1zfsA12 GLU 60 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 1zfsA12 GLU 60 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1zfsA12 GLU 60 HG3 0.00 0.08 0.02 -0.04 2.34 2.40 1zfsA12 LEU 61 H 0.03 0.17 -0.63 -0.55 8.37 7.40 1zfsA12 LEU 61 HA 0.02 0.08 0.63 -0.75 4.35 4.32 1zfsA12 LEU 61 HB2 0.06 0.08 0.23 -0.04 1.64 1.97 1zfsA12 LEU 61 HB3 0.05 -0.11 0.01 -0.04 1.64 1.55 1zfsA12 LEU 61 HG 0.07 -0.16 -0.18 -0.04 1.64 1.33 1zfsA12 LEU 61 HD13 0.02 0.10 -0.19 -0.04 0.93 0.82 1zfsA12 LEU 61 HD23 0.19 -0.00 -0.10 -0.04 0.89 0.93 1zfsA12 ASP 62 H 0.03 0.33 0.13 -0.55 8.40 8.34 1zfsA12 ASP 62 HA 0.02 0.08 0.49 -0.75 4.63 4.46 1zfsA12 ASP 62 HB2 0.02 0.05 0.01 -0.04 2.71 2.76 1zfsA12 ASP 62 HB3 0.02 -0.22 -0.01 -0.04 2.70 2.45 1zfsA12 GLU 63 H 0.01 0.62 -1.12 -0.55 8.60 7.56 1zfsA12 GLU 63 HA 0.01 0.05 0.37 -0.75 4.29 3.97 1zfsA12 GLU 63 HB2 0.00 -0.08 0.09 -0.04 2.09 2.06 1zfsA12 GLU 63 HB3 0.01 0.28 0.07 -0.04 1.99 2.30 1zfsA12 GLU 63 HG2 0.00 0.17 0.03 -0.04 2.34 2.51 1zfsA12 GLU 63 HG3 0.00 -0.06 -0.27 -0.04 2.34 1.97 1zfsA12 ASN 64 H 0.01 0.06 -0.63 -0.55 8.53 7.42 1zfsA12 ASN 64 HA 0.01 0.13 0.48 -0.75 4.76 4.62 1zfsA12 ASN 64 HB2 0.01 0.01 0.06 -0.04 2.88 2.91 1zfsA12 ASN 64 HB3 0.01 -0.04 -0.04 -0.04 2.79 2.68 1zfsA12 ASN 64 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 1zfsA12 ASN 64 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1zfsA12 GLY 65 H 0.01 0.47 -0.50 -0.55 8.43 7.87 1zfsA12 GLY 65 HA2 0.01 -0.00 0.26 -0.51 4.01 3.76 1zfsA12 GLY 65 HA3 0.01 0.11 0.53 -0.51 4.01 4.16 1zfsA12 ASP 66 H 0.01 0.20 -0.09 -0.55 8.40 7.97 1zfsA12 ASP 66 HA 0.02 0.16 0.78 -0.75 4.63 4.84 1zfsA12 ASP 66 HB2 0.03 -0.01 0.08 -0.04 2.71 2.77 1zfsA12 ASP 66 HB3 0.02 0.15 -0.18 -0.04 2.70 2.65 1zfsA12 GLY 67 H 0.02 0.24 0.01 -0.55 8.43 8.15 1zfsA12 GLY 67 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 1zfsA12 GLY 67 HA3 0.01 0.02 0.39 -0.51 4.01 3.92 1zfsA12 GLU 68 H 0.02 0.72 -0.97 -0.55 8.60 7.82 1zfsA12 GLU 68 HA -0.01 0.04 0.97 -0.75 4.29 4.54 1zfsA12 GLU 68 HB2 0.03 -0.02 -0.01 -0.04 2.09 2.05 1zfsA12 GLU 68 HB3 -0.01 0.14 0.02 -0.04 1.99 2.10 1zfsA12 GLU 68 HG2 0.03 0.04 -0.10 -0.04 2.34 2.27 1zfsA12 GLU 68 HG3 -0.01 0.04 -0.19 -0.04 2.34 2.14 1zfsA12 VAL 69 H 0.01 0.28 -0.00 -0.55 8.24 7.98 1zfsA12 VAL 69 HA 0.03 0.22 0.80 -0.75 4.13 4.42 1zfsA12 VAL 69 HB 0.08 -0.06 0.02 -0.04 2.12 2.12 1zfsA12 VAL 69 HG13 0.11 -0.02 -0.06 -0.04 0.97 0.96 1zfsA12 VAL 69 HG23 0.06 0.03 -0.18 -0.04 0.95 0.82 1zfsA12 ASP 70 H -0.03 0.23 0.14 -0.55 8.40 8.19 1zfsA12 ASP 70 HA -0.05 0.24 0.53 -0.75 4.63 4.59 1zfsA12 ASP 70 HB2 -0.19 -0.09 0.17 -0.04 2.71 2.56 1zfsA12 ASP 70 HB3 -0.37 0.06 0.28 -0.04 2.70 2.63 1zfsA12 PHE 71 H 0.10 0.07 -1.31 -0.55 8.34 6.65 1zfsA12 PHE 71 HA 0.20 -0.02 0.31 -0.75 4.62 4.35 1zfsA12 PHE 71 HB2 0.16 0.02 0.03 -0.04 3.15 3.32 1zfsA12 PHE 71 HB3 0.28 0.00 -0.06 -0.04 3.06 3.25 1zfsA12 PHE 71 HD2 0.01 -0.09 -0.28 -0.04 7.28 6.88 1zfsA12 PHE 71 HE2 0.00 0.01 0.03 -0.04 7.38 7.38 1zfsA12 PHE 71 HZ 0.00 -0.01 0.04 -0.04 7.32 7.32 1zfsA12 GLN 72 H -1.07 1.24 -0.02 -0.55 8.47 8.07 1zfsA12 GLN 72 HA 0.09 0.09 0.51 -0.75 4.36 4.30 1zfsA12 GLN 72 HB2 -0.09 0.02 0.07 -0.04 2.15 2.12 1zfsA12 GLN 72 HB3 -0.37 0.09 0.16 -0.04 2.02 1.86 1zfsA12 GLN 72 HG2 -0.45 -0.05 0.10 -0.04 2.40 1.96 1zfsA12 GLN 72 HG3 -0.16 0.00 -0.15 -0.04 2.39 2.04 1zfsA12 GLN 72 HE21 -0.10 -0.03 -0.00 -0.04 6.97 6.80 1zfsA12 GLN 72 HE22 -0.09 0.04 0.02 -0.04 7.69 7.62 1zfsA12 GLU 73 H -0.12 0.04 -0.36 -0.55 8.60 7.62 1zfsA12 GLU 73 HA -0.02 0.15 0.35 -0.75 4.29 4.02 1zfsA12 GLU 73 HB2 0.04 -0.16 -0.03 -0.04 2.09 1.90 1zfsA12 GLU 73 HB3 0.01 0.14 0.01 -0.04 1.99 2.10 1zfsA12 GLU 73 HG2 -0.04 0.13 0.05 -0.04 2.34 2.44 1zfsA12 GLU 73 HG3 -0.09 -0.10 0.05 -0.04 2.34 2.16 1zfsA12 PHE 74 H 0.21 -0.02 -0.52 -0.55 8.34 7.46 1zfsA12 PHE 74 HA 0.03 0.08 0.41 -0.75 4.62 4.39 1zfsA12 PHE 74 HB2 0.08 -0.07 0.02 -0.04 3.15 3.14 1zfsA12 PHE 74 HB3 0.14 0.15 0.07 -0.04 3.06 3.38 1zfsA12 PHE 74 HD2 0.09 0.04 -0.17 -0.04 7.28 7.20 1zfsA12 PHE 74 HE2 0.06 0.05 -0.07 -0.04 7.38 7.38 1zfsA12 PHE 74 HZ 0.04 0.05 -0.04 -0.04 7.32 7.33 1zfsA12 VAL 75 H 0.23 0.42 -0.15 -0.55 8.24 8.19 1zfsA12 VAL 75 HA 0.05 0.02 0.39 -0.75 4.13 3.83 1zfsA12 VAL 75 HB 0.15 0.06 0.13 -0.04 2.12 2.42 1zfsA12 VAL 75 HG13 0.04 0.03 -0.02 -0.04 0.97 0.98 1zfsA12 VAL 75 HG23 0.05 -0.01 0.01 -0.04 0.95 0.97 1zfsA12 VAL 76 H -0.02 0.35 -0.31 -0.55 8.24 7.72 1zfsA12 VAL 76 HA -0.05 0.04 0.45 -0.75 4.13 3.82 1zfsA12 VAL 76 HB -0.03 0.12 0.10 -0.04 2.12 2.27 1zfsA12 VAL 76 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 1zfsA12 VAL 76 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 1zfsA12 LEU 77 H -0.13 0.34 -0.20 -0.55 8.37 7.83 1zfsA12 LEU 77 HA -0.09 0.05 0.40 -0.75 4.35 3.96 1zfsA12 LEU 77 HB2 -0.10 0.09 0.13 -0.04 1.64 1.72 1zfsA12 LEU 77 HB3 -0.35 0.02 0.23 -0.04 1.64 1.50 1zfsA12 LEU 77 HG -0.15 -0.02 -0.28 -0.04 1.64 1.15 1zfsA12 LEU 77 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 1zfsA12 LEU 77 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 1zfsA12 VAL 78 H -0.50 0.49 -0.00 -0.55 8.24 7.67 1zfsA12 VAL 78 HA -0.16 0.06 0.56 -0.75 4.13 3.83 1zfsA12 VAL 78 HB -0.16 -0.01 0.03 -0.04 2.12 1.94 1zfsA12 VAL 78 HG13 -0.30 -0.01 -0.01 -0.04 0.97 0.60 1zfsA12 VAL 78 HG23 -0.94 0.02 0.04 -0.04 0.95 0.03 1zfsA12 ALA 79 H -0.16 0.32 -0.38 -0.55 8.40 7.63 1zfsA12 ALA 79 HA -0.05 0.03 0.50 -0.75 4.34 4.05 1zfsA12 ALA 79 HB3 -0.05 -0.00 0.13 -0.04 1.41 1.45 1zfsA12 ALA 80 H -0.07 0.48 -0.12 -0.55 8.40 8.15 1zfsA12 ALA 80 HA -0.03 0.06 0.50 -0.75 4.34 4.12 1zfsA12 ALA 80 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1zfsA12 LEU 81 H -0.05 0.40 -0.08 -0.55 8.37 8.10 1zfsA12 LEU 81 HA -0.01 0.05 0.45 -0.75 4.35 4.08 1zfsA12 LEU 81 HB2 -0.04 0.03 0.15 -0.04 1.64 1.74 1zfsA12 LEU 81 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 1zfsA12 LEU 81 HG -0.04 0.06 0.15 -0.04 1.64 1.77 1zfsA12 LEU 81 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 1zfsA12 LEU 81 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1zfsA12 THR 82 H -0.03 0.37 -0.29 -0.55 8.28 7.78 1zfsA12 THR 82 HA 0.02 0.01 0.40 -0.75 4.39 4.06 1zfsA12 THR 82 HB -0.03 0.10 0.15 -0.04 4.32 4.50 1zfsA12 THR 82 HG23 -0.06 -0.03 -0.06 -0.04 1.22 1.04 1zfsA12 VAL 83 H -0.02 0.37 -0.31 -0.55 8.24 7.74 1zfsA12 VAL 83 HA -0.01 -0.00 0.41 -0.75 4.13 3.77 1zfsA12 VAL 83 HB -0.01 0.14 0.20 -0.04 2.12 2.41 1zfsA12 VAL 83 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1zfsA12 VAL 83 HG23 -0.03 -0.03 0.09 -0.04 0.95 0.95 1zfsA12 ALA 84 H 0.02 0.43 -0.29 -0.55 8.40 8.01 1zfsA12 ALA 84 HA 0.06 0.00 0.40 -0.75 4.34 4.05 1zfsA12 ALA 84 HB3 0.04 0.05 0.11 -0.04 1.41 1.56 1zfsA12 CYS 85 H 0.08 0.44 -0.21 -0.55 8.50 8.26 1zfsA12 CYS 85 HA 0.16 0.01 0.44 -0.75 4.58 4.44 1zfsA12 CYS 85 HB2 0.25 -0.03 0.07 -0.04 2.97 3.22 1zfsA12 CYS 85 HB3 0.11 0.05 0.13 -0.04 2.97 3.22 1zfsA12 ASN 86 H 0.12 0.40 -0.22 -0.55 8.53 8.29 1zfsA12 ASN 86 HA 0.25 0.01 0.40 -0.75 4.76 4.67 1zfsA12 ASN 86 HB2 0.03 0.00 0.12 -0.04 2.88 3.00 1zfsA12 ASN 86 HB3 0.04 0.15 0.14 -0.04 2.79 3.08 1zfsA12 ASN 86 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 1zfsA12 ASN 86 HD22 -0.06 -0.02 -0.03 -0.04 7.74 7.58 1zfsA12 ASN 87 H 0.14 0.40 -0.23 -0.55 8.53 8.30 1zfsA12 ASN 87 HA 0.22 0.03 0.48 -0.75 4.76 4.73 1zfsA12 ASN 87 HB2 0.06 0.01 0.11 -0.04 2.88 3.02 1zfsA12 ASN 87 HB3 0.12 0.12 0.09 -0.04 2.79 3.08 1zfsA12 ASN 87 HD21 0.09 0.02 -0.06 -0.04 7.03 7.04 1zfsA12 ASN 87 HD22 0.10 -0.02 -0.03 -0.04 7.74 7.75 1zfsA12 PHE 88 H 0.29 0.40 -0.30 -0.55 8.34 8.18 1zfsA12 PHE 88 HA -0.02 0.01 0.43 -0.75 4.62 4.29 1zfsA12 PHE 88 HB2 -0.04 0.02 0.15 -0.04 3.15 3.24 1zfsA12 PHE 88 HB3 -0.11 0.17 0.21 -0.04 3.06 3.28 1zfsA12 PHE 88 HD2 -0.78 0.01 -0.12 -0.04 7.28 6.35 1zfsA12 PHE 88 HE2 -0.30 -0.01 -0.02 -0.04 7.38 7.00 1zfsA12 PHE 88 HZ -0.15 -0.01 -0.01 -0.04 7.32 7.11 1zfsA12 PHE 89 H 0.48 0.42 -0.16 -0.55 8.34 8.53 1zfsA12 PHE 89 HA 0.06 0.06 0.55 -0.75 4.62 4.54 1zfsA12 PHE 89 HB2 0.21 0.11 0.09 -0.04 3.15 3.52 1zfsA12 PHE 89 HB3 0.14 -0.04 0.07 -0.04 3.06 3.19 1zfsA12 PHE 89 HD2 0.20 0.12 0.05 -0.04 7.28 7.62 1zfsA12 PHE 89 HE2 0.13 -0.01 0.00 -0.04 7.38 7.45 1zfsA12 PHE 89 HZ 0.06 -0.01 -0.00 -0.04 7.32 7.33 1zfsA12 TRP 90 H 0.37 0.24 -0.52 -0.55 7.97 7.52 1zfsA12 TRP 90 HA 0.06 0.02 0.43 -0.75 4.62 4.38 1zfsA12 TRP 90 HB2 0.06 0.05 0.13 -0.04 3.23 3.43 1zfsA12 TRP 90 HB3 0.02 0.17 0.19 -0.04 3.23 3.57 1zfsA12 TRP 90 HD1 -0.00 0.01 -0.10 -0.04 7.22 7.08 1zfsA12 TRP 90 HE1 -0.00 -0.02 -0.03 -0.04 10.20 10.10 1zfsA12 TRP 90 HE3 0.04 0.01 0.03 -0.04 7.59 7.64 1zfsA12 TRP 90 HZ2 0.00 -0.02 0.00 -0.04 7.44 7.39 1zfsA12 TRP 90 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.12 1zfsA12 TRP 90 HH2 0.01 -0.01 0.01 -0.04 7.19 7.15 1zfsA12 GLU 91 H -0.01 0.38 -0.31 -0.55 8.60 8.12 1zfsA12 GLU 91 HA -0.23 0.02 0.37 -0.75 4.29 3.70 1zfsA12 GLU 91 HB2 -0.30 0.12 0.12 -0.04 2.09 1.99 1zfsA12 GLU 91 HB3 -0.19 -0.04 0.01 -0.04 1.99 1.72 1zfsA12 GLU 91 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 1zfsA12 GLU 91 HG3 -0.03 0.15 0.10 -0.04 2.34 2.52 1zfsA12 ASN 92 H -0.17 0.19 -0.36 -0.55 8.53 7.65 1zfsA12 ASN 92 HA -0.14 0.03 0.41 -0.75 4.76 4.30 1zfsA12 ASN 92 HB2 0.00 0.17 0.10 -0.04 2.88 3.10 1zfsA12 ASN 92 HB3 -0.03 -0.06 0.05 -0.04 2.79 2.71 1zfsA12 ASN 92 HD21 0.08 -0.01 0.05 -0.04 7.03 7.12 1zfsA12 ASN 92 HD22 -0.11 -0.03 0.02 -0.04 7.74 7.58 1zfsA12 SER 93 H -0.30 0.28 -0.60 -0.55 8.46 7.29 1zfsA12 SER 93 HA -0.61 0.03 0.18 -0.75 4.49 3.34 1zfsA12 SER 93 HB2 -0.36 0.09 -0.40 -0.04 3.95 3.24 1zfsA12 SER 93 HB3 -0.21 0.08 0.21 -0.04 3.93 3.97