============================================================================= 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 75.032 5.201 11.779 -99.200 -91.000 HIS 16 0.900 72.485 11.530 15.538 -99.200 -91.000 HIS 18 0.900 68.786 1.661 19.051 -99.200 -91.000 TYR 26 0.840 83.035 9.869 19.920 -99.200 -91.000 PHE 44 1.000 60.294 -7.098 4.238 -99.200 -91.000 PHE 71 1.000 79.778 4.731 8.960 -99.200 -91.000 PHE 74 1.000 73.204 -2.918 9.371 -99.200 -91.000 PHE 88 1.000 64.541 -17.228 -4.053 -99.200 -91.000 PHE 89 1.000 59.963 -14.287 -2.017 -99.200 -91.000 TRP 90 1.040 60.035 -10.623 -11.920 -99.200 -91.000 TRP6 90 1.020 58.401 -8.881 -11.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfsA19 GLY 1 HA2 -0.00 -0.15 0.17 -0.51 4.01 3.52 1zfsA19 GLY 1 HA3 -0.00 0.01 0.14 -0.51 4.01 3.65 1zfsA19 SER 2 H -0.00 -0.06 0.05 -0.55 8.46 7.89 1zfsA19 SER 2 HA -0.00 0.32 0.86 -0.75 4.49 4.91 1zfsA19 SER 2 HB2 -0.00 -0.20 0.25 -0.04 3.95 3.96 1zfsA19 SER 2 HB3 -0.00 0.08 0.09 -0.04 3.93 4.06 1zfsA19 GLU 3 H -0.00 0.08 0.18 -0.55 8.60 8.31 1zfsA19 GLU 3 HA -0.00 0.29 0.80 -0.75 4.29 4.62 1zfsA19 GLU 3 HB2 -0.00 -0.08 0.17 -0.04 2.09 2.13 1zfsA19 GLU 3 HB3 -0.00 0.10 0.04 -0.04 1.99 2.09 1zfsA19 GLU 3 HG2 -0.00 0.10 -0.17 -0.04 2.34 2.23 1zfsA19 GLU 3 HG3 -0.00 -0.07 0.08 -0.04 2.34 2.30 1zfsA19 LEU 4 H -0.01 0.13 0.17 -0.55 8.37 8.12 1zfsA19 LEU 4 HA -0.01 0.16 0.43 -0.75 4.35 4.17 1zfsA19 LEU 4 HB2 -0.01 0.07 0.15 -0.04 1.64 1.81 1zfsA19 LEU 4 HB3 -0.01 -0.05 0.14 -0.04 1.64 1.69 1zfsA19 LEU 4 HG -0.01 -0.00 -0.17 -0.04 1.64 1.42 1zfsA19 LEU 4 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 1zfsA19 LEU 4 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 1zfsA19 GLU 5 H -0.00 -0.01 -0.24 -0.55 8.60 7.80 1zfsA19 GLU 5 HA -0.00 0.12 0.41 -0.75 4.29 4.06 1zfsA19 GLU 5 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 1zfsA19 GLU 5 HB3 -0.00 -0.05 -0.11 -0.04 1.99 1.78 1zfsA19 GLU 5 HG2 -0.00 0.02 -0.22 -0.04 2.34 2.09 1zfsA19 GLU 5 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.33 1zfsA19 THR 6 H -0.00 0.04 -0.72 -0.55 8.28 7.04 1zfsA19 THR 6 HA 0.00 0.03 0.33 -0.75 4.39 3.99 1zfsA19 THR 6 HB -0.00 0.14 0.12 -0.04 4.32 4.54 1zfsA19 THR 6 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 1zfsA19 ALA 7 H -0.00 0.29 -0.78 -0.55 8.40 7.36 1zfsA19 ALA 7 HA 0.00 0.03 0.47 -0.75 4.34 4.09 1zfsA19 ALA 7 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.47 1zfsA19 MET 8 H -0.00 0.39 -0.14 -0.55 8.47 8.17 1zfsA19 MET 8 HA 0.00 0.05 0.53 -0.75 4.52 4.35 1zfsA19 MET 8 HB2 -0.00 0.13 0.17 -0.04 2.15 2.40 1zfsA19 MET 8 HB3 -0.01 -0.01 0.00 -0.04 2.03 1.97 1zfsA19 MET 8 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 1zfsA19 MET 8 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.53 1zfsA19 MET 8 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.05 1zfsA19 GLU 9 H 0.00 0.42 -0.10 -0.55 8.60 8.38 1zfsA19 GLU 9 HA 0.00 0.05 0.40 -0.75 4.29 3.99 1zfsA19 GLU 9 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1zfsA19 GLU 9 HB3 0.01 0.01 -0.02 -0.04 1.99 1.94 1zfsA19 GLU 9 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 1zfsA19 GLU 9 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.26 1zfsA19 THR 10 H 0.01 0.43 -0.28 -0.55 8.28 7.89 1zfsA19 THR 10 HA 0.02 0.08 0.53 -0.75 4.39 4.26 1zfsA19 THR 10 HB 0.01 0.07 0.12 -0.04 4.32 4.48 1zfsA19 THR 10 HG23 0.01 -0.00 0.10 -0.04 1.22 1.30 1zfsA19 LEU 11 H 0.03 0.43 -0.09 -0.55 8.37 8.18 1zfsA19 LEU 11 HA 0.07 0.05 0.54 -0.75 4.35 4.26 1zfsA19 LEU 11 HB2 0.08 -0.06 0.06 -0.04 1.64 1.69 1zfsA19 LEU 11 HB3 0.06 0.02 0.11 -0.04 1.64 1.78 1zfsA19 LEU 11 HG 0.02 0.06 0.19 -0.04 1.64 1.87 1zfsA19 LEU 11 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 1zfsA19 LEU 11 HD23 0.03 -0.03 0.03 -0.04 0.89 0.88 1zfsA19 ILE 12 H 0.03 0.38 -0.37 -0.55 8.25 7.74 1zfsA19 ILE 12 HA 0.03 0.04 0.53 -0.75 4.18 4.02 1zfsA19 ILE 12 HB 0.00 0.10 0.13 -0.04 1.89 2.08 1zfsA19 ILE 12 HG12 -0.10 -0.07 0.02 -0.04 1.49 1.29 1zfsA19 ILE 12 HG13 -0.03 0.04 0.08 -0.04 1.21 1.27 1zfsA19 ILE 12 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1zfsA19 ILE 12 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.72 1zfsA19 ASN 13 H 0.05 0.40 -0.25 -0.55 8.53 8.19 1zfsA19 ASN 13 HA 0.10 0.08 0.49 -0.75 4.76 4.67 1zfsA19 ASN 13 HB2 0.04 0.12 0.17 -0.04 2.88 3.17 1zfsA19 ASN 13 HB3 0.04 0.04 0.14 -0.04 2.79 2.97 1zfsA19 ASN 13 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 1zfsA19 ASN 13 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.68 1zfsA19 VAL 14 H 0.07 0.47 -0.14 -0.55 8.24 8.10 1zfsA19 VAL 14 HA 0.03 0.08 0.47 -0.75 4.13 3.95 1zfsA19 VAL 14 HB 0.06 0.26 0.20 -0.04 2.12 2.60 1zfsA19 VAL 14 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1zfsA19 VAL 14 HG23 0.02 -0.00 0.03 -0.04 0.95 0.96 1zfsA19 PHE 15 H 0.19 0.31 -0.51 -0.55 8.34 7.77 1zfsA19 PHE 15 HA -0.03 -0.04 0.43 -0.75 4.62 4.22 1zfsA19 PHE 15 HB2 -0.02 0.11 0.19 -0.04 3.15 3.39 1zfsA19 PHE 15 HB3 -0.03 0.19 0.20 -0.04 3.06 3.38 1zfsA19 PHE 15 HD2 -0.07 0.04 -0.05 -0.04 7.28 7.15 1zfsA19 PHE 15 HE2 -0.09 -0.03 -0.04 -0.04 7.38 7.18 1zfsA19 PHE 15 HZ -0.05 -0.01 -0.10 -0.04 7.32 7.13 1zfsA19 HIS 16 H 0.21 0.41 -0.39 -0.55 8.41 8.09 1zfsA19 HIS 16 HA -0.24 0.04 0.54 -0.75 4.63 4.22 1zfsA19 HIS 16 HB2 0.05 -0.02 0.07 -0.04 3.26 3.32 1zfsA19 HIS 16 HB3 0.01 0.12 0.11 -0.04 3.20 3.40 1zfsA19 HIS 16 HD2 -0.03 0.02 -0.08 -0.04 6.97 6.84 1zfsA19 HIS 16 HE1 -0.08 -0.01 0.01 -0.04 7.75 7.62 1zfsA19 ALA 17 H -0.03 0.15 -0.63 -0.55 8.40 7.34 1zfsA19 ALA 17 HA -0.18 0.11 0.58 -0.75 4.34 4.10 1zfsA19 ALA 17 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1zfsA19 HIS 18 H -0.08 0.35 -0.07 -0.55 8.41 8.07 1zfsA19 HIS 18 HA -0.13 0.22 0.88 -0.75 4.63 4.84 1zfsA19 HIS 18 HB2 -0.09 0.03 -0.01 -0.04 3.26 3.15 1zfsA19 HIS 18 HB3 -0.14 -0.01 0.06 -0.04 3.20 3.07 1zfsA19 HIS 18 HD2 -0.09 0.04 0.06 -0.04 6.97 6.93 1zfsA19 HIS 18 HE1 -0.04 0.03 -0.02 -0.04 7.75 7.68 1zfsA19 SER 19 H -0.28 0.36 0.11 -0.55 8.46 8.11 1zfsA19 SER 19 HA -0.28 -0.08 0.43 -0.75 4.49 3.81 1zfsA19 SER 19 HB2 -0.68 0.09 0.14 -0.04 3.95 3.45 1zfsA19 SER 19 HB3 -0.53 0.00 0.06 -0.04 3.93 3.42 1zfsA19 GLY 20 H -0.33 0.16 -0.68 -0.55 8.43 7.04 1zfsA19 GLY 20 HA2 -0.19 0.11 0.72 -0.51 4.01 4.14 1zfsA19 GLY 20 HA3 -0.25 0.07 0.24 -0.51 4.01 3.56 1zfsA19 LYS 21 H -0.31 0.59 -0.44 -0.55 8.42 7.70 1zfsA19 LYS 21 HA -0.17 0.14 0.65 -0.75 4.32 4.19 1zfsA19 LYS 21 HB2 -0.20 0.18 0.18 -0.04 1.87 1.99 1zfsA19 LYS 21 HB3 -0.55 0.06 0.17 -0.04 1.79 1.43 1zfsA19 LYS 21 HG2 -0.16 -0.03 -0.03 -0.04 1.46 1.19 1zfsA19 LYS 21 HG3 -0.10 -0.00 0.12 -0.04 1.46 1.44 1zfsA19 LYS 21 HD2 0.04 -0.04 0.04 -0.04 1.69 1.69 1zfsA19 LYS 21 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1zfsA19 LYS 21 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.95 1zfsA19 LYS 21 HE3 0.01 0.20 0.09 -0.04 2.99 3.24 1zfsA19 GLU 22 H -0.25 0.18 -0.17 -0.55 8.60 7.81 1zfsA19 GLU 22 HA -0.11 0.17 0.77 -0.75 4.29 4.37 1zfsA19 GLU 22 HB2 -0.17 0.07 -0.00 -0.04 2.09 1.95 1zfsA19 GLU 22 HB3 -0.09 -0.05 0.05 -0.04 1.99 1.85 1zfsA19 GLU 22 HG2 -0.13 0.05 -0.07 -0.04 2.34 2.15 1zfsA19 GLU 22 HG3 -0.37 -0.01 -0.23 -0.04 2.34 1.69 1zfsA19 GLY 23 H -0.12 0.04 -0.27 -0.55 8.43 7.53 1zfsA19 GLY 23 HA2 -0.05 0.01 0.26 -0.51 4.01 3.72 1zfsA19 GLY 23 HA3 -0.03 0.18 0.74 -0.51 4.01 4.39 1zfsA19 ASP 24 H 0.04 0.14 0.15 -0.55 8.40 8.19 1zfsA19 ASP 24 HA 0.13 -0.03 0.39 -0.75 4.63 4.36 1zfsA19 ASP 24 HB2 0.00 0.18 -0.27 -0.04 2.71 2.58 1zfsA19 ASP 24 HB3 0.05 0.01 0.18 -0.04 2.70 2.90 1zfsA19 LYS 25 H -0.01 -0.00 -0.29 -0.55 8.42 7.56 1zfsA19 LYS 25 HA -0.11 0.29 0.34 -0.75 4.32 4.09 1zfsA19 LYS 25 HB2 -0.17 0.01 0.03 -0.04 1.87 1.70 1zfsA19 LYS 25 HB3 -0.15 0.01 0.04 -0.04 1.79 1.66 1zfsA19 LYS 25 HG2 -0.15 -0.12 0.03 -0.04 1.46 1.18 1zfsA19 LYS 25 HG3 -0.64 0.02 -0.19 -0.04 1.46 0.62 1zfsA19 LYS 25 HD2 -0.19 0.03 -0.03 -0.04 1.69 1.45 1zfsA19 LYS 25 HD3 -0.13 0.04 0.01 -0.04 1.68 1.56 1zfsA19 LYS 25 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.82 1zfsA19 LYS 25 HE3 -0.50 -0.01 -0.05 -0.04 2.99 2.39 1zfsA19 TYR 26 H 0.19 -0.03 -0.54 -0.55 8.29 7.36 1zfsA19 TYR 26 HA 0.06 0.10 0.47 -0.75 4.56 4.44 1zfsA19 TYR 26 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.02 1zfsA19 TYR 26 HB3 0.05 0.01 0.07 -0.04 2.98 3.07 1zfsA19 TYR 26 HD2 0.02 -0.03 0.01 -0.04 7.15 7.11 1zfsA19 TYR 26 HE2 0.01 0.00 -0.01 -0.04 6.85 6.82 1zfsA19 LYS 27 H 0.12 0.43 -0.43 -0.55 8.42 8.00 1zfsA19 LYS 27 HA 0.26 0.03 0.52 -0.75 4.32 4.38 1zfsA19 LYS 27 HB2 0.15 0.05 -0.23 -0.04 1.87 1.79 1zfsA19 LYS 27 HB3 0.12 -0.01 -0.08 -0.04 1.79 1.78 1zfsA19 LYS 27 HG2 0.12 0.23 0.04 -0.04 1.46 1.81 1zfsA19 LYS 27 HG3 0.17 -0.09 0.09 -0.04 1.46 1.59 1zfsA19 LYS 27 HD2 0.07 0.01 -0.11 -0.04 1.69 1.62 1zfsA19 LYS 27 HD3 0.06 -0.12 -0.38 -0.04 1.68 1.20 1zfsA19 LYS 27 HE2 0.04 -0.03 -0.09 -0.04 2.99 2.87 1zfsA19 LYS 27 HE3 0.08 -0.03 -0.05 -0.04 2.99 2.94 1zfsA19 LEU 28 H 0.25 0.21 0.26 -0.55 8.37 8.54 1zfsA19 LEU 28 HA 0.02 0.21 0.68 -0.75 4.35 4.50 1zfsA19 LEU 28 HB2 0.40 0.02 0.14 -0.04 1.64 2.16 1zfsA19 LEU 28 HB3 0.21 -0.05 0.18 -0.04 1.64 1.93 1zfsA19 LEU 28 HG 0.03 0.02 0.15 -0.04 1.64 1.80 1zfsA19 LEU 28 HD13 -0.12 0.03 0.11 -0.04 0.93 0.91 1zfsA19 LEU 28 HD23 0.04 -0.02 0.04 -0.04 0.89 0.90 1zfsA19 SER 29 H 0.00 0.12 0.29 -0.55 8.46 8.32 1zfsA19 SER 29 HA 0.04 0.23 0.98 -0.75 4.49 4.99 1zfsA19 SER 29 HB2 -0.01 -0.11 0.11 -0.04 3.95 3.90 1zfsA19 SER 29 HB3 0.01 -0.03 0.18 -0.04 3.93 4.05 1zfsA19 LYS 30 H 0.03 0.49 0.26 -0.55 8.42 8.65 1zfsA19 LYS 30 HA 0.06 0.03 0.40 -0.75 4.32 4.06 1zfsA19 LYS 30 HB2 0.04 0.03 0.10 -0.04 1.87 2.00 1zfsA19 LYS 30 HB3 0.03 0.03 0.16 -0.04 1.79 1.97 1zfsA19 LYS 30 HG2 0.04 0.01 -0.27 -0.04 1.46 1.20 1zfsA19 LYS 30 HG3 0.05 -0.02 0.02 -0.04 1.46 1.47 1zfsA19 LYS 30 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 1zfsA19 LYS 30 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1zfsA19 LYS 30 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1zfsA19 LYS 30 HE3 0.03 -0.01 -0.10 -0.04 2.99 2.87 1zfsA19 LYS 31 H 0.02 0.13 -0.12 -0.55 8.42 7.90 1zfsA19 LYS 31 HA 0.03 0.13 0.46 -0.75 4.32 4.19 1zfsA19 LYS 31 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 1zfsA19 LYS 31 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 1zfsA19 LYS 31 HG2 0.01 0.06 -0.04 -0.04 1.46 1.46 1zfsA19 LYS 31 HG3 0.04 0.01 -0.31 -0.04 1.46 1.16 1zfsA19 LYS 31 HD2 0.05 -0.08 0.12 -0.04 1.69 1.74 1zfsA19 LYS 31 HD3 0.03 0.03 0.02 -0.04 1.68 1.71 1zfsA19 LYS 31 HE2 0.03 0.04 -0.03 -0.04 2.99 3.00 1zfsA19 LYS 31 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.98 1zfsA19 GLU 32 H 0.01 0.04 -0.29 -0.55 8.60 7.81 1zfsA19 GLU 32 HA 0.14 0.13 0.36 -0.75 4.29 4.16 1zfsA19 GLU 32 HB2 -0.03 -0.09 0.26 -0.04 2.09 2.19 1zfsA19 GLU 32 HB3 -0.04 0.02 -0.00 -0.04 1.99 1.93 1zfsA19 GLU 32 HG2 -0.06 -0.09 0.04 -0.04 2.34 2.18 1zfsA19 GLU 32 HG3 -0.09 0.12 0.13 -0.04 2.34 2.46 1zfsA19 LEU 33 H -0.01 0.41 -0.09 -0.55 8.37 8.14 1zfsA19 LEU 33 HA -0.16 0.03 0.44 -0.75 4.35 3.91 1zfsA19 LEU 33 HB2 -0.05 -0.00 0.02 -0.04 1.64 1.57 1zfsA19 LEU 33 HB3 -0.38 -0.05 0.09 -0.04 1.64 1.25 1zfsA19 LEU 33 HG 0.03 0.11 0.14 -0.04 1.64 1.87 1zfsA19 LEU 33 HD13 0.16 -0.00 -0.08 -0.04 0.93 0.96 1zfsA19 LEU 33 HD23 0.09 -0.03 -0.07 -0.04 0.89 0.84 1zfsA19 LYS 34 H 0.03 0.27 -0.52 -0.55 8.42 7.65 1zfsA19 LYS 34 HA 0.05 0.01 0.37 -0.75 4.32 3.99 1zfsA19 LYS 34 HB2 0.04 0.08 0.15 -0.04 1.87 2.10 1zfsA19 LYS 34 HB3 0.04 0.21 0.16 -0.04 1.79 2.16 1zfsA19 LYS 34 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 1zfsA19 LYS 34 HG3 0.02 -0.02 -0.18 -0.04 1.46 1.24 1zfsA19 LYS 34 HD2 0.04 -0.05 0.06 -0.04 1.69 1.69 1zfsA19 LYS 34 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 1zfsA19 LYS 34 HE2 0.03 0.18 0.04 -0.04 2.99 3.19 1zfsA19 LYS 34 HE3 0.03 -0.03 0.04 -0.04 2.99 2.98 1zfsA19 ASP 35 H -0.00 0.40 -0.26 -0.55 8.40 8.00 1zfsA19 ASP 35 HA -0.07 0.07 0.45 -0.75 4.63 4.32 1zfsA19 ASP 35 HB2 -0.01 0.06 0.10 -0.04 2.71 2.82 1zfsA19 ASP 35 HB3 -0.81 0.04 0.05 -0.04 2.70 1.94 1zfsA19 LEU 36 H -0.13 0.34 -0.14 -0.55 8.37 7.88 1zfsA19 LEU 36 HA -0.11 0.05 0.41 -0.75 4.35 3.94 1zfsA19 LEU 36 HB2 -0.06 0.07 0.12 -0.04 1.64 1.73 1zfsA19 LEU 36 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 1zfsA19 LEU 36 HG -0.11 0.23 0.10 -0.04 1.64 1.82 1zfsA19 LEU 36 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.72 1zfsA19 LEU 36 HD23 -0.12 0.00 -0.03 -0.04 0.89 0.71 1zfsA19 LEU 37 H 0.03 0.50 -0.24 -0.55 8.37 8.11 1zfsA19 LEU 37 HA 0.09 -0.02 0.49 -0.75 4.35 4.16 1zfsA19 LEU 37 HB2 0.09 0.10 0.07 -0.04 1.64 1.85 1zfsA19 LEU 37 HB3 0.10 0.07 -0.07 -0.04 1.64 1.69 1zfsA19 LEU 37 HG 0.23 -0.04 -0.01 -0.04 1.64 1.78 1zfsA19 LEU 37 HD13 0.26 0.01 -0.08 -0.04 0.93 1.08 1zfsA19 LEU 37 HD23 0.19 -0.01 -0.02 -0.04 0.89 1.01 1zfsA19 GLN 38 H 0.01 0.42 -0.20 -0.55 8.47 8.15 1zfsA19 GLN 38 HA 0.02 -0.04 0.40 -0.75 4.36 3.98 1zfsA19 GLN 38 HB2 -0.01 0.10 0.12 -0.04 2.15 2.31 1zfsA19 GLN 38 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 1zfsA19 GLN 38 HG2 0.02 -0.15 -0.13 -0.04 2.40 2.11 1zfsA19 GLN 38 HG3 0.02 0.14 0.07 -0.04 2.39 2.57 1zfsA19 GLN 38 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.88 1zfsA19 GLN 38 HE22 0.01 -0.05 -0.07 -0.04 7.69 7.54 1zfsA19 THR 39 H -0.02 0.21 -0.65 -0.55 8.28 7.27 1zfsA19 THR 39 HA -0.02 0.09 0.61 -0.75 4.39 4.32 1zfsA19 THR 39 HB -0.04 -0.05 -0.02 -0.04 4.32 4.16 1zfsA19 THR 39 HG23 -0.11 -0.06 -0.06 -0.04 1.22 0.95 1zfsA19 GLU 40 H 0.02 0.39 0.11 -0.55 8.60 8.57 1zfsA19 GLU 40 HA 0.04 0.21 0.88 -0.75 4.29 4.67 1zfsA19 GLU 40 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 1zfsA19 GLU 40 HB3 0.04 -0.01 0.08 -0.04 1.99 2.06 1zfsA19 GLU 40 HG2 0.01 0.06 -0.23 -0.04 2.34 2.14 1zfsA19 GLU 40 HG3 0.00 0.04 0.04 -0.04 2.34 2.39 1zfsA19 LEU 41 H 0.07 0.25 0.16 -0.55 8.37 8.29 1zfsA19 LEU 41 HA 0.23 0.12 0.83 -0.75 4.35 4.78 1zfsA19 LEU 41 HB2 0.10 0.02 0.17 -0.04 1.64 1.90 1zfsA19 LEU 41 HB3 0.13 -0.12 0.24 -0.04 1.64 1.85 1zfsA19 LEU 41 HG 0.03 0.02 0.03 -0.04 1.64 1.67 1zfsA19 LEU 41 HD13 0.05 0.04 -0.24 -0.04 0.93 0.74 1zfsA19 LEU 41 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.89 1zfsA19 SER 42 H 0.07 0.12 -0.47 -0.55 8.46 7.64 1zfsA19 SER 42 HA 0.05 0.00 0.32 -0.75 4.49 4.10 1zfsA19 SER 42 HB2 0.02 -0.12 0.03 -0.04 3.95 3.83 1zfsA19 SER 42 HB3 0.03 0.23 0.04 -0.04 3.93 4.18 1zfsA19 SER 43 H 0.05 0.10 -0.31 -0.55 8.46 7.75 1zfsA19 SER 43 HA -0.08 0.06 0.36 -0.75 4.49 4.08 1zfsA19 SER 43 HB2 -0.10 0.01 0.02 -0.04 3.95 3.84 1zfsA19 SER 43 HB3 -0.27 -0.03 0.00 -0.04 3.93 3.59 1zfsA19 PHE 44 H 0.20 0.00 -0.29 -0.55 8.34 7.71 1zfsA19 PHE 44 HA 0.02 0.10 0.48 -0.75 4.62 4.46 1zfsA19 PHE 44 HB2 0.02 -0.08 0.17 -0.04 3.15 3.22 1zfsA19 PHE 44 HB3 0.02 0.02 0.01 -0.04 3.06 3.07 1zfsA19 PHE 44 HD2 0.02 0.00 0.03 -0.04 7.28 7.29 1zfsA19 PHE 44 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.35 1zfsA19 PHE 44 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 1zfsA19 LEU 45 H 0.22 0.20 0.02 -0.55 8.37 8.27 1zfsA19 LEU 45 HA 0.08 0.06 0.54 -0.75 4.35 4.28 1zfsA19 LEU 45 HB2 0.10 0.04 0.16 -0.04 1.64 1.90 1zfsA19 LEU 45 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.60 1zfsA19 LEU 45 HG 0.11 -0.05 0.05 -0.04 1.64 1.70 1zfsA19 LEU 45 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1zfsA19 LEU 45 HD23 0.04 0.02 -0.10 -0.04 0.89 0.80 1zfsA19 ASP 46 H 0.04 0.29 0.09 -0.55 8.40 8.27 1zfsA19 ASP 46 HA 0.02 0.20 0.36 -0.75 4.63 4.46 1zfsA19 ASP 46 HB2 0.02 -0.02 0.20 -0.04 2.71 2.87 1zfsA19 ASP 46 HB3 0.01 -0.18 0.08 -0.04 2.70 2.57 1zfsA19 VAL 47 H 0.04 0.39 0.34 -0.55 8.24 8.46 1zfsA19 VAL 47 HA 0.03 0.13 0.60 -0.75 4.13 4.14 1zfsA19 VAL 47 HB 0.06 -0.00 -0.13 -0.04 2.12 2.01 1zfsA19 VAL 47 HG13 0.05 0.05 -0.19 -0.04 0.97 0.84 1zfsA19 VAL 47 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89 1zfsA19 GLN 48 H 0.02 0.08 0.01 -0.55 8.47 8.03 1zfsA19 GLN 48 HA 0.02 0.15 0.49 -0.75 4.36 4.26 1zfsA19 GLN 48 HB2 0.01 -0.08 0.16 -0.04 2.15 2.19 1zfsA19 GLN 48 HB3 0.01 0.05 -0.03 -0.04 2.02 2.01 1zfsA19 GLN 48 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 1zfsA19 GLN 48 HG3 0.02 -0.06 0.04 -0.04 2.39 2.35 1zfsA19 GLN 48 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 1zfsA19 GLN 48 HE22 0.01 0.07 0.11 -0.04 7.69 7.84 1zfsA19 LYS 49 H 0.01 0.11 -0.01 -0.55 8.42 7.97 1zfsA19 LYS 49 HA 0.01 0.09 0.38 -0.75 4.32 4.05 1zfsA19 LYS 49 HB2 0.00 0.03 -0.04 -0.04 1.87 1.82 1zfsA19 LYS 49 HB3 0.00 0.04 0.08 -0.04 1.79 1.88 1zfsA19 LYS 49 HG2 0.01 -0.18 0.02 -0.04 1.46 1.27 1zfsA19 LYS 49 HG3 0.00 0.07 0.01 -0.04 1.46 1.51 1zfsA19 LYS 49 HD2 -0.00 0.06 0.03 -0.04 1.69 1.73 1zfsA19 LYS 49 HD3 0.00 -0.07 0.08 -0.04 1.68 1.65 1zfsA19 LYS 49 HE2 0.01 -0.17 0.05 -0.04 2.99 2.83 1zfsA19 LYS 49 HE3 -0.00 0.07 0.03 -0.04 2.99 3.05 1zfsA19 ASP 50 H 0.01 0.13 -0.39 -0.55 8.40 7.60 1zfsA19 ASP 50 HA 0.01 0.16 0.69 -0.75 4.63 4.73 1zfsA19 ASP 50 HB2 0.01 0.17 0.14 -0.04 2.71 2.99 1zfsA19 ASP 50 HB3 0.01 -0.15 0.14 -0.04 2.70 2.66 1zfsA19 ALA 51 H 0.01 0.48 -0.09 -0.55 8.40 8.25 1zfsA19 ALA 51 HA 0.02 0.24 0.35 -0.75 4.34 4.19 1zfsA19 ALA 51 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1zfsA19 ASP 52 H 0.01 0.07 -0.58 -0.55 8.40 7.36 1zfsA19 ASP 52 HA 0.01 0.07 0.43 -0.75 4.63 4.39 1zfsA19 ASP 52 HB2 0.01 0.04 0.06 -0.04 2.71 2.77 1zfsA19 ASP 52 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 1zfsA19 ALA 53 H 0.01 0.55 -0.31 -0.55 8.40 8.11 1zfsA19 ALA 53 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 1zfsA19 ALA 53 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 1zfsA19 VAL 54 H 0.03 0.40 -0.41 -0.55 8.24 7.71 1zfsA19 VAL 54 HA 0.05 0.04 0.53 -0.75 4.13 3.99 1zfsA19 VAL 54 HB 0.04 0.10 0.12 -0.04 2.12 2.35 1zfsA19 VAL 54 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 1zfsA19 VAL 54 HG23 0.08 -0.03 0.02 -0.04 0.95 0.97 1zfsA19 ASP 55 H 0.02 0.34 -0.24 -0.55 8.40 7.98 1zfsA19 ASP 55 HA 0.03 0.05 0.48 -0.75 4.63 4.43 1zfsA19 ASP 55 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 1zfsA19 ASP 55 HB3 0.02 0.10 0.13 -0.04 2.70 2.90 1zfsA19 LYS 56 H 0.02 0.49 -0.14 -0.55 8.42 8.23 1zfsA19 LYS 56 HA 0.01 0.06 0.41 -0.75 4.32 4.05 1zfsA19 LYS 56 HB2 0.01 0.12 0.13 -0.04 1.87 2.09 1zfsA19 LYS 56 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 1zfsA19 LYS 56 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 1zfsA19 LYS 56 HG3 0.01 0.08 0.04 -0.04 1.46 1.55 1zfsA19 LYS 56 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 1zfsA19 LYS 56 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1zfsA19 LYS 56 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1zfsA19 LYS 56 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1zfsA19 ILE 57 H 0.02 0.41 -0.27 -0.55 8.25 7.86 1zfsA19 ILE 57 HA -0.00 0.05 0.40 -0.75 4.18 3.87 1zfsA19 ILE 57 HB 0.03 0.28 0.22 -0.04 1.89 2.38 1zfsA19 ILE 57 HG12 -0.04 -0.08 -0.01 -0.04 1.49 1.31 1zfsA19 ILE 57 HG13 -0.01 0.01 0.00 -0.04 1.21 1.16 1zfsA19 ILE 57 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.81 1zfsA19 ILE 57 HD13 0.01 0.00 -0.09 -0.04 0.88 0.77 1zfsA19 MET 58 H 0.04 0.41 -0.47 -0.55 8.47 7.90 1zfsA19 MET 58 HA 0.07 -0.08 0.41 -0.75 4.52 4.16 1zfsA19 MET 58 HB2 0.04 0.21 0.15 -0.04 2.15 2.51 1zfsA19 MET 58 HB3 0.05 -0.09 -0.05 -0.04 2.03 1.89 1zfsA19 MET 58 HG2 0.08 0.13 0.05 -0.04 2.63 2.84 1zfsA19 MET 58 HG3 0.06 -0.03 0.01 -0.04 2.56 2.56 1zfsA19 MET 58 HE3 0.06 -0.02 -0.13 -0.04 2.10 1.97 1zfsA19 LYS 59 H 0.02 0.33 -0.45 -0.55 8.42 7.76 1zfsA19 LYS 59 HA 0.02 0.02 0.23 -0.75 4.32 3.83 1zfsA19 LYS 59 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 1zfsA19 LYS 59 HB3 0.01 0.16 0.14 -0.04 1.79 2.06 1zfsA19 LYS 59 HG2 0.00 0.00 -0.20 -0.04 1.46 1.23 1zfsA19 LYS 59 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 1zfsA19 LYS 59 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1zfsA19 LYS 59 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1zfsA19 LYS 59 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1zfsA19 LYS 59 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1zfsA19 GLU 60 H 0.01 0.32 -0.32 -0.55 8.60 8.06 1zfsA19 GLU 60 HA -0.00 0.07 0.40 -0.75 4.29 4.00 1zfsA19 GLU 60 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 1zfsA19 GLU 60 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.90 1zfsA19 GLU 60 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 1zfsA19 GLU 60 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 1zfsA19 LEU 61 H 0.02 0.26 -0.36 -0.55 8.37 7.75 1zfsA19 LEU 61 HA 0.01 0.03 0.39 -0.75 4.35 4.03 1zfsA19 LEU 61 HB2 0.06 0.13 0.20 -0.04 1.64 1.99 1zfsA19 LEU 61 HB3 0.08 -0.15 0.02 -0.04 1.64 1.55 1zfsA19 LEU 61 HG 0.07 -0.16 -0.41 -0.04 1.64 1.10 1zfsA19 LEU 61 HD13 -0.03 0.07 -0.02 -0.04 0.93 0.90 1zfsA19 LEU 61 HD23 0.19 -0.02 -0.08 -0.04 0.89 0.93 1zfsA19 ASP 62 H 0.04 0.26 0.03 -0.55 8.40 8.19 1zfsA19 ASP 62 HA 0.02 0.05 0.53 -0.75 4.63 4.47 1zfsA19 ASP 62 HB2 0.04 0.01 -0.02 -0.04 2.71 2.70 1zfsA19 ASP 62 HB3 0.03 0.15 0.13 -0.04 2.70 2.97 1zfsA19 GLU 63 H 0.01 0.85 -0.41 -0.55 8.60 8.50 1zfsA19 GLU 63 HA 0.01 0.21 0.35 -0.75 4.29 4.10 1zfsA19 GLU 63 HB2 0.00 -0.06 0.12 -0.04 2.09 2.11 1zfsA19 GLU 63 HB3 0.00 0.19 0.13 -0.04 1.99 2.27 1zfsA19 GLU 63 HG2 -0.00 0.06 0.13 -0.04 2.34 2.49 1zfsA19 GLU 63 HG3 -0.00 -0.05 -0.23 -0.04 2.34 2.02 1zfsA19 ASN 64 H 0.01 -0.09 -0.87 -0.55 8.53 7.03 1zfsA19 ASN 64 HA 0.00 0.14 0.47 -0.75 4.76 4.62 1zfsA19 ASN 64 HB2 0.00 -0.00 0.06 -0.04 2.88 2.90 1zfsA19 ASN 64 HB3 0.01 -0.13 -0.00 -0.04 2.79 2.63 1zfsA19 ASN 64 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1zfsA19 ASN 64 HD22 0.00 0.03 -0.00 -0.04 7.74 7.72 1zfsA19 GLY 65 H 0.01 0.84 -0.16 -0.55 8.43 8.58 1zfsA19 GLY 65 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 1zfsA19 GLY 65 HA3 0.01 0.13 0.43 -0.51 4.01 4.07 1zfsA19 ASP 66 H 0.02 0.04 -0.13 -0.55 8.40 7.78 1zfsA19 ASP 66 HA 0.01 0.25 0.63 -0.75 4.63 4.77 1zfsA19 ASP 66 HB2 0.02 0.03 0.12 -0.04 2.71 2.83 1zfsA19 ASP 66 HB3 0.01 0.08 -0.01 -0.04 2.70 2.73 1zfsA19 GLY 67 H 0.02 0.07 -0.24 -0.55 8.43 7.74 1zfsA19 GLY 67 HA2 0.03 -0.01 0.27 -0.51 4.01 3.79 1zfsA19 GLY 67 HA3 0.02 0.15 0.40 -0.51 4.01 4.07 1zfsA19 GLU 68 H 0.03 0.02 -0.71 -0.55 8.60 7.39 1zfsA19 GLU 68 HA 0.05 0.07 0.92 -0.75 4.29 4.58 1zfsA19 GLU 68 HB2 0.04 -0.05 -0.04 -0.04 2.09 2.00 1zfsA19 GLU 68 HB3 0.06 0.13 0.01 -0.04 1.99 2.14 1zfsA19 GLU 68 HG2 0.04 0.02 -0.03 -0.04 2.34 2.32 1zfsA19 GLU 68 HG3 0.03 0.10 -0.36 -0.04 2.34 2.07 1zfsA19 VAL 69 H 0.08 0.36 -0.10 -0.55 8.24 8.03 1zfsA19 VAL 69 HA 0.05 0.18 0.83 -0.75 4.13 4.43 1zfsA19 VAL 69 HB 0.13 -0.02 -0.01 -0.04 2.12 2.18 1zfsA19 VAL 69 HG13 0.14 -0.03 -0.09 -0.04 0.97 0.95 1zfsA19 VAL 69 HG23 0.10 0.04 -0.26 -0.04 0.95 0.79 1zfsA19 ASP 70 H -0.01 0.22 0.09 -0.55 8.40 8.15 1zfsA19 ASP 70 HA 0.01 0.24 0.58 -0.75 4.63 4.71 1zfsA19 ASP 70 HB2 -0.09 0.09 0.13 -0.04 2.71 2.81 1zfsA19 ASP 70 HB3 -0.25 -0.12 0.16 -0.04 2.70 2.45 1zfsA19 PHE 71 H 0.15 0.10 -1.06 -0.55 8.34 6.98 1zfsA19 PHE 71 HA 0.15 -0.00 0.32 -0.75 4.62 4.33 1zfsA19 PHE 71 HB2 -0.29 0.02 0.03 -0.04 3.15 2.88 1zfsA19 PHE 71 HB3 0.29 0.04 -0.07 -0.04 3.06 3.28 1zfsA19 PHE 71 HD2 -0.03 -0.08 -0.28 -0.04 7.28 6.85 1zfsA19 PHE 71 HE2 -0.03 0.01 0.02 -0.04 7.38 7.34 1zfsA19 PHE 71 HZ -0.03 0.00 0.04 -0.04 7.32 7.30 1zfsA19 GLN 72 H -1.43 1.35 0.34 -0.55 8.47 8.19 1zfsA19 GLN 72 HA 0.03 0.06 0.44 -0.75 4.36 4.13 1zfsA19 GLN 72 HB2 -0.47 0.08 0.17 -0.04 2.15 1.89 1zfsA19 GLN 72 HB3 -0.37 -0.02 0.10 -0.04 2.02 1.68 1zfsA19 GLN 72 HG2 -0.08 -0.02 -0.16 -0.04 2.40 2.11 1zfsA19 GLN 72 HG3 -0.02 -0.00 0.07 -0.04 2.39 2.39 1zfsA19 GLN 72 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1zfsA19 GLN 72 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 1zfsA19 GLU 73 H -0.15 0.03 -0.48 -0.55 8.60 7.46 1zfsA19 GLU 73 HA -0.03 0.15 0.34 -0.75 4.29 3.99 1zfsA19 GLU 73 HB2 0.03 -0.21 -0.06 -0.04 2.09 1.80 1zfsA19 GLU 73 HB3 0.01 0.10 -0.03 -0.04 1.99 2.04 1zfsA19 GLU 73 HG2 -0.04 0.16 0.05 -0.04 2.34 2.47 1zfsA19 GLU 73 HG3 -0.09 -0.06 0.01 -0.04 2.34 2.15 1zfsA19 PHE 74 H 0.20 0.00 -0.50 -0.55 8.34 7.49 1zfsA19 PHE 74 HA 0.03 0.06 0.40 -0.75 4.62 4.36 1zfsA19 PHE 74 HB2 0.09 -0.10 0.05 -0.04 3.15 3.15 1zfsA19 PHE 74 HB3 0.12 0.16 0.13 -0.04 3.06 3.42 1zfsA19 PHE 74 HD2 0.07 0.01 -0.17 -0.04 7.28 7.15 1zfsA19 PHE 74 HE2 0.06 0.04 -0.07 -0.04 7.38 7.36 1zfsA19 PHE 74 HZ 0.05 0.04 -0.05 -0.04 7.32 7.32 1zfsA19 VAL 75 H 0.26 0.46 -0.04 -0.55 8.24 8.36 1zfsA19 VAL 75 HA 0.11 0.01 0.37 -0.75 4.13 3.87 1zfsA19 VAL 75 HB 0.17 0.03 0.11 -0.04 2.12 2.38 1zfsA19 VAL 75 HG13 0.05 0.05 -0.03 -0.04 0.97 1.00 1zfsA19 VAL 75 HG23 0.07 -0.01 -0.00 -0.04 0.95 0.97 1zfsA19 VAL 76 H 0.00 0.37 -0.29 -0.55 8.24 7.78 1zfsA19 VAL 76 HA -0.03 0.02 0.42 -0.75 4.13 3.79 1zfsA19 VAL 76 HB -0.03 0.11 0.09 -0.04 2.12 2.25 1zfsA19 VAL 76 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.81 1zfsA19 VAL 76 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 1zfsA19 LEU 77 H -0.11 0.35 -0.19 -0.55 8.37 7.87 1zfsA19 LEU 77 HA -0.08 0.08 0.45 -0.75 4.35 4.05 1zfsA19 LEU 77 HB2 -0.09 0.08 0.12 -0.04 1.64 1.71 1zfsA19 LEU 77 HB3 -0.23 -0.02 0.19 -0.04 1.64 1.54 1zfsA19 LEU 77 HG -0.07 0.03 0.01 -0.04 1.64 1.57 1zfsA19 LEU 77 HD13 -0.13 -0.01 -0.22 -0.04 0.93 0.52 1zfsA19 LEU 77 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.80 1zfsA19 VAL 78 H -0.36 0.41 0.04 -0.55 8.24 7.78 1zfsA19 VAL 78 HA -0.14 0.06 0.46 -0.75 4.13 3.76 1zfsA19 VAL 78 HB -0.15 -0.02 0.02 -0.04 2.12 1.94 1zfsA19 VAL 78 HG13 -0.34 -0.00 0.00 -0.04 0.97 0.59 1zfsA19 VAL 78 HG23 -0.63 0.04 0.02 -0.04 0.95 0.34 1zfsA19 ALA 79 H -0.11 0.34 -0.42 -0.55 8.40 7.66 1zfsA19 ALA 79 HA -0.04 0.01 0.46 -0.75 4.34 4.02 1zfsA19 ALA 79 HB3 -0.03 0.00 0.12 -0.04 1.41 1.47 1zfsA19 ALA 80 H -0.05 0.42 -0.12 -0.55 8.40 8.11 1zfsA19 ALA 80 HA -0.02 -0.01 0.43 -0.75 4.34 3.99 1zfsA19 ALA 80 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1zfsA19 LEU 81 H -0.04 0.38 -0.25 -0.55 8.37 7.91 1zfsA19 LEU 81 HA -0.01 0.03 0.38 -0.75 4.35 3.99 1zfsA19 LEU 81 HB2 -0.04 0.05 0.10 -0.04 1.64 1.71 1zfsA19 LEU 81 HB3 -0.04 0.04 0.08 -0.04 1.64 1.69 1zfsA19 LEU 81 HG 0.01 -0.01 -0.23 -0.04 1.64 1.37 1zfsA19 LEU 81 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.88 1zfsA19 LEU 81 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1zfsA19 THR 82 H -0.03 0.43 -0.31 -0.55 8.28 7.82 1zfsA19 THR 82 HA 0.01 0.02 0.42 -0.75 4.39 4.09 1zfsA19 THR 82 HB -0.07 -0.06 0.02 -0.04 4.32 4.17 1zfsA19 THR 82 HG23 -0.05 -0.02 0.06 -0.04 1.22 1.17 1zfsA19 VAL 83 H -0.01 0.44 -0.05 -0.55 8.24 8.07 1zfsA19 VAL 83 HA 0.01 0.05 0.53 -0.75 4.13 3.96 1zfsA19 VAL 83 HB -0.01 -0.01 0.01 -0.04 2.12 2.07 1zfsA19 VAL 83 HG13 -0.02 -0.01 0.04 -0.04 0.97 0.94 1zfsA19 VAL 83 HG23 -0.01 0.08 0.16 -0.04 0.95 1.14 1zfsA19 ALA 84 H 0.02 0.50 -0.08 -0.55 8.40 8.29 1zfsA19 ALA 84 HA 0.05 -0.01 0.39 -0.75 4.34 4.02 1zfsA19 ALA 84 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1zfsA19 CYS 85 H 0.07 0.32 -0.62 -0.55 8.50 7.72 1zfsA19 CYS 85 HA 0.13 0.02 0.47 -0.75 4.58 4.45 1zfsA19 CYS 85 HB2 0.13 0.19 0.20 -0.04 2.97 3.46 1zfsA19 CYS 85 HB3 0.26 -0.07 0.02 -0.04 2.97 3.14 1zfsA19 ASN 86 H 0.14 0.40 -0.13 -0.55 8.53 8.39 1zfsA19 ASN 86 HA 0.29 0.02 0.43 -0.75 4.76 4.75 1zfsA19 ASN 86 HB2 0.08 0.16 0.23 -0.04 2.88 3.31 1zfsA19 ASN 86 HB3 0.12 -0.05 0.05 -0.04 2.79 2.87 1zfsA19 ASN 86 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 1zfsA19 ASN 86 HD22 0.11 -0.02 0.05 -0.04 7.74 7.85 1zfsA19 ASN 87 H 0.14 0.41 -0.22 -0.55 8.53 8.31 1zfsA19 ASN 87 HA 0.19 0.04 0.51 -0.75 4.76 4.75 1zfsA19 ASN 87 HB2 0.03 -0.00 0.08 -0.04 2.88 2.95 1zfsA19 ASN 87 HB3 0.09 0.11 0.06 -0.04 2.79 3.01 1zfsA19 ASN 87 HD21 -0.04 -0.01 0.00 -0.04 7.03 6.95 1zfsA19 ASN 87 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.67 1zfsA19 PHE 88 H 0.28 0.37 -0.34 -0.55 8.34 8.10 1zfsA19 PHE 88 HA -0.00 0.01 0.42 -0.75 4.62 4.29 1zfsA19 PHE 88 HB2 -0.03 0.07 0.18 -0.04 3.15 3.32 1zfsA19 PHE 88 HB3 -0.11 0.18 0.22 -0.04 3.06 3.30 1zfsA19 PHE 88 HD2 -0.56 0.01 -0.10 -0.04 7.28 6.59 1zfsA19 PHE 88 HE2 -0.23 -0.01 -0.02 -0.04 7.38 7.08 1zfsA19 PHE 88 HZ -0.12 -0.01 -0.01 -0.04 7.32 7.14 1zfsA19 PHE 89 H 0.43 0.40 -0.23 -0.55 8.34 8.39 1zfsA19 PHE 89 HA 0.05 0.07 0.50 -0.75 4.62 4.49 1zfsA19 PHE 89 HB2 0.18 0.11 0.11 -0.04 3.15 3.51 1zfsA19 PHE 89 HB3 0.10 -0.03 0.01 -0.04 3.06 3.11 1zfsA19 PHE 89 HD2 0.16 0.12 0.04 -0.04 7.28 7.57 1zfsA19 PHE 89 HE2 0.12 -0.01 -0.01 -0.04 7.38 7.44 1zfsA19 PHE 89 HZ 0.08 -0.01 -0.00 -0.04 7.32 7.34 1zfsA19 TRP 90 H 0.39 0.23 -0.37 -0.55 7.97 7.68 1zfsA19 TRP 90 HA 0.06 0.00 0.43 -0.75 4.62 4.35 1zfsA19 TRP 90 HB2 0.07 0.05 0.16 -0.04 3.23 3.47 1zfsA19 TRP 90 HB3 0.03 0.10 0.18 -0.04 3.23 3.49 1zfsA19 TRP 90 HD1 -0.00 0.04 -0.25 -0.04 7.22 6.96 1zfsA19 TRP 90 HE1 0.00 -0.01 -0.02 -0.04 10.20 10.13 1zfsA19 TRP 90 HE3 0.05 0.03 0.01 -0.04 7.59 7.64 1zfsA19 TRP 90 HZ2 0.01 -0.01 0.00 -0.04 7.44 7.40 1zfsA19 TRP 90 HZ3 0.02 -0.02 -0.00 -0.04 7.13 7.10 1zfsA19 TRP 90 HH2 0.01 -0.02 0.00 -0.04 7.19 7.15 1zfsA19 GLU 91 H 0.13 0.53 -0.18 -0.55 8.60 8.53 1zfsA19 GLU 91 HA 0.07 -0.00 0.38 -0.75 4.29 3.99 1zfsA19 GLU 91 HB2 -0.22 0.15 0.14 -0.04 2.09 2.11 1zfsA19 GLU 91 HB3 -0.10 -0.05 0.01 -0.04 1.99 1.82 1zfsA19 GLU 91 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 1zfsA19 GLU 91 HG3 0.08 0.14 0.08 -0.04 2.34 2.60 1zfsA19 ASN 92 H -0.16 0.23 -0.37 -0.55 8.53 7.68 1zfsA19 ASN 92 HA -0.13 -0.03 0.41 -0.75 4.76 4.24 1zfsA19 ASN 92 HB2 -0.04 0.12 0.11 -0.04 2.88 3.02 1zfsA19 ASN 92 HB3 -0.06 -0.03 0.07 -0.04 2.79 2.72 1zfsA19 ASN 92 HD21 -0.33 -0.08 0.03 -0.04 7.03 6.61 1zfsA19 ASN 92 HD22 -0.86 -0.09 -0.03 -0.04 7.74 6.72 1zfsA19 SER 93 H -0.15 0.22 -0.61 -0.55 8.46 7.38 1zfsA19 SER 93 HA -0.35 0.03 0.19 -0.75 4.49 3.59 1zfsA19 SER 93 HB2 -0.15 0.08 -0.39 -0.04 3.95 3.46 1zfsA19 SER 93 HB3 -0.12 0.08 0.23 -0.04 3.93 4.08