============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 2 0.840 9.628 8.662 -6.507 -99.200 -91.000 PHE 5 1.000 3.299 16.367 -2.295 -99.200 -91.000 HIS 8 0.900 -3.546 5.838 -2.592 -99.200 -91.000 PHE 20 1.000 -8.168 -0.904 7.818 -99.200 -91.000 PHE 23 1.000 -3.550 0.931 1.174 -99.200 -91.000 PHE 27 1.000 -0.008 -6.838 -0.027 -99.200 -91.000 TRP 30 1.040 -6.007 -5.349 -3.071 -99.200 -91.000 TRP6 30 1.020 -3.936 -4.333 -2.598 -99.200 -91.000 TRP 31 1.040 -8.141 -6.187 -10.782 -99.200 -91.000 TRP6 31 1.020 -7.822 -5.733 -13.075 -99.200 -91.000 PHE 35 1.000 -3.592 -12.688 -11.613 -99.200 -91.000 TRP 53 1.040 1.754 -3.578 4.671 -99.200 -91.000 TRP6 53 1.020 1.008 -2.581 2.667 -99.200 -91.000 TYR 54 0.840 4.653 -11.667 7.645 -99.200 -91.000 HIS 63 0.900 7.913 -11.460 -0.417 -99.200 -91.000 PHE 65 1.000 9.578 -10.225 7.675 -99.200 -91.000 TRP 81 1.040 9.001 0.675 -1.000 -99.200 -91.000 TRP6 81 1.020 6.930 0.180 -1.997 -99.200 -91.000 PHE 86 1.000 10.892 -11.835 -5.279 -99.200 -91.000 PHE 97 1.000 3.227 3.840 1.887 -99.200 -91.000 PHE 101 1.000 -8.213 4.518 2.988 -99.200 -91.000 HIS 115 0.900 6.915 7.886 0.074 -99.200 -91.000 HIS 117 0.900 10.322 10.485 7.331 -99.200 -91.000 PHE 118 1.000 15.046 5.906 2.164 -99.200 -91.000 HIS 125 0.900 18.125 9.296 1.595 -99.200 -91.000 TRP 137 1.040 1.443 3.743 -4.560 -99.200 -91.000 TRP6 137 1.020 0.736 2.384 -2.765 -99.200 -91.000 PHE 144 1.000 -7.449 0.643 -2.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zxfA13 ASN 1 HA -0.24 0.09 0.20 -0.75 4.76 4.06 1zxfA13 ASN 1 HB2 -0.31 -0.20 0.21 -0.04 2.88 2.54 1zxfA13 ASN 1 HB3 -0.23 0.01 0.24 -0.04 2.79 2.77 1zxfA13 ASN 1 HD21 -0.37 -0.12 0.08 -0.04 7.03 6.58 1zxfA13 ASN 1 HD22 -0.20 0.03 -0.02 -0.04 7.74 7.51 1zxfA13 TYR 2 H -0.19 0.12 -0.54 -0.55 8.29 7.12 1zxfA13 TYR 2 HA 0.02 -0.13 0.15 -0.75 4.56 3.85 1zxfA13 TYR 2 HB2 -0.04 0.38 0.37 -0.04 3.06 3.73 1zxfA13 TYR 2 HB3 -0.00 -0.04 -0.05 -0.04 2.98 2.85 1zxfA13 TYR 2 HD2 -0.04 0.07 -0.20 -0.04 7.15 6.93 1zxfA13 TYR 2 HE2 -0.16 -0.02 -0.13 -0.04 6.85 6.50 1zxfA13 ASP 3 H 0.11 0.54 -0.23 -0.55 8.40 8.28 1zxfA13 ASP 3 HA 0.06 0.01 0.32 -0.75 4.63 4.27 1zxfA13 ASP 3 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 1zxfA13 ASP 3 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 1zxfA13 PRO 4 HA 0.09 0.19 0.78 -0.51 4.44 4.99 1zxfA13 PRO 4 HB2 0.24 0.02 0.05 -0.04 2.28 2.55 1zxfA13 PRO 4 HB3 0.10 0.05 0.05 -0.04 2.02 2.18 1zxfA13 PRO 4 HG2 -0.20 0.09 0.07 -0.04 2.03 1.94 1zxfA13 PRO 4 HG3 -0.02 0.06 -0.00 -0.04 2.03 2.03 1zxfA13 PRO 4 HD2 -0.08 -0.00 -0.28 -0.04 3.68 3.27 1zxfA13 PRO 4 HD3 -0.01 0.12 -0.03 -0.04 3.65 3.68 1zxfA13 PHE 5 H -0.20 0.27 0.07 -0.55 8.34 7.92 1zxfA13 PHE 5 HA 0.02 0.11 0.64 -0.75 4.62 4.63 1zxfA13 PHE 5 HB2 0.02 0.04 -0.08 -0.04 3.15 3.09 1zxfA13 PHE 5 HB3 0.01 0.07 -0.19 -0.04 3.06 2.91 1zxfA13 PHE 5 HD2 0.01 0.03 -0.30 -0.04 7.28 6.97 1zxfA13 PHE 5 HE2 0.00 0.01 -0.09 -0.04 7.38 7.26 1zxfA13 PHE 5 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 1zxfA13 VAL 6 H 0.12 0.74 0.40 -0.55 8.24 8.95 1zxfA13 VAL 6 HA -0.25 0.21 1.06 -0.75 4.13 4.40 1zxfA13 VAL 6 HB -0.44 0.08 0.11 -0.04 2.12 1.83 1zxfA13 VAL 6 HG13 -0.74 -0.01 -0.00 -0.04 0.97 0.18 1zxfA13 VAL 6 HG23 -0.51 -0.00 -0.13 -0.04 0.95 0.27 1zxfA13 ARG 7 H -0.05 0.23 0.19 -0.55 8.46 8.28 1zxfA13 ARG 7 HA 0.18 0.54 1.12 -0.75 4.34 5.42 1zxfA13 ARG 7 HB2 0.46 -0.03 -0.16 -0.04 1.90 2.14 1zxfA13 ARG 7 HB3 0.14 -0.03 0.02 -0.04 1.80 1.89 1zxfA13 ARG 7 HG2 0.11 -0.04 -0.26 -0.04 1.67 1.44 1zxfA13 ARG 7 HG3 0.14 0.22 0.02 -0.04 1.67 2.00 1zxfA13 ARG 7 HD2 0.35 -0.02 -0.08 -0.04 3.22 3.43 1zxfA13 ARG 7 HD3 0.12 -0.02 -0.10 -0.04 3.22 3.18 1zxfA13 HIS 8 H 0.20 0.28 0.31 -0.55 8.41 8.66 1zxfA13 HIS 8 HA 0.10 0.22 0.98 -0.75 4.63 5.17 1zxfA13 HIS 8 HB2 0.38 0.06 0.01 -0.04 3.26 3.67 1zxfA13 HIS 8 HB3 0.35 -0.04 0.07 -0.04 3.20 3.54 1zxfA13 HIS 8 HD2 -0.05 0.04 -0.43 -0.04 6.97 6.49 1zxfA13 HIS 8 HE1 -0.34 0.03 -0.15 -0.04 7.75 7.24 1zxfA13 SER 9 H 0.19 0.24 0.08 -0.55 8.46 8.42 1zxfA13 SER 9 HA -0.07 0.49 1.20 -0.75 4.49 5.36 1zxfA13 SER 9 HB2 0.05 -0.01 0.14 -0.04 3.95 4.10 1zxfA13 SER 9 HB3 0.03 0.02 0.03 -0.04 3.93 3.97 1zxfA13 VAL 10 H -0.05 0.62 0.29 -0.55 8.24 8.55 1zxfA13 VAL 10 HA 0.11 0.17 0.92 -0.75 4.13 4.57 1zxfA13 VAL 10 HB 0.47 -0.04 0.00 -0.04 2.12 2.50 1zxfA13 VAL 10 HG13 0.32 0.00 -0.26 -0.04 0.97 0.99 1zxfA13 VAL 10 HG23 0.22 0.01 -0.11 -0.04 0.95 1.02 1zxfA13 THR 11 H 0.06 0.22 0.14 -0.55 8.28 8.16 1zxfA13 THR 11 HA 0.07 0.27 1.14 -0.75 4.39 5.12 1zxfA13 THR 11 HB 0.03 0.01 0.15 -0.04 4.32 4.47 1zxfA13 THR 11 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 1zxfA13 VAL 12 H 0.06 0.81 0.30 -0.55 8.24 8.87 1zxfA13 VAL 12 HA -0.04 0.21 0.77 -0.75 4.13 4.32 1zxfA13 VAL 12 HB -0.14 0.02 -0.02 -0.04 2.12 1.94 1zxfA13 VAL 12 HG13 0.06 0.05 -0.15 -0.04 0.97 0.89 1zxfA13 VAL 12 HG23 -0.03 -0.06 -0.25 -0.04 0.95 0.57 1zxfA13 LYS 13 H -0.06 0.19 0.01 -0.55 8.42 8.01 1zxfA13 LYS 13 HA -0.01 0.29 1.05 -0.75 4.32 4.89 1zxfA13 LYS 13 HB2 -0.02 0.03 0.26 -0.04 1.87 2.10 1zxfA13 LYS 13 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1zxfA13 LYS 13 HG2 -0.04 -0.00 0.08 -0.04 1.46 1.46 1zxfA13 LYS 13 HG3 -0.02 -0.01 0.10 -0.04 1.46 1.50 1zxfA13 LYS 13 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1zxfA13 LYS 13 HD3 -0.03 -0.18 0.04 -0.04 1.68 1.48 1zxfA13 LYS 13 HE2 -0.02 0.02 0.05 -0.04 2.99 3.00 1zxfA13 LYS 13 HE3 -0.04 0.16 0.07 -0.04 2.99 3.14 1zxfA13 ALA 14 H -0.03 -0.08 -0.28 -0.55 8.40 7.47 1zxfA13 ALA 14 HA -0.02 0.14 0.33 -0.75 4.34 4.04 1zxfA13 ALA 14 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.32 1zxfA13 ASP 15 H -0.02 0.15 -0.48 -0.55 8.40 7.50 1zxfA13 ASP 15 HA -0.01 0.20 0.10 -0.75 4.63 4.18 1zxfA13 ASP 15 HB2 -0.00 0.04 -0.16 -0.04 2.71 2.55 1zxfA13 ASP 15 HB3 -0.01 0.32 0.01 -0.04 2.70 2.98 1zxfA13 ARG 16 H -0.02 0.21 0.10 -0.55 8.46 8.20 1zxfA13 ARG 16 HA -0.16 0.07 0.20 -0.75 4.34 3.70 1zxfA13 ARG 16 HB2 0.01 -0.04 -0.00 -0.04 1.90 1.83 1zxfA13 ARG 16 HB3 -0.02 0.07 0.00 -0.04 1.80 1.82 1zxfA13 ARG 16 HG2 -0.05 -0.05 -0.34 -0.04 1.67 1.18 1zxfA13 ARG 16 HG3 -0.08 -0.05 -0.17 -0.04 1.67 1.33 1zxfA13 ARG 16 HD2 0.15 0.08 -0.16 -0.04 3.22 3.25 1zxfA13 ARG 16 HD3 0.11 -0.09 -0.26 -0.04 3.22 2.93 1zxfA13 LYS 17 H -0.02 0.07 -0.18 -0.55 8.42 7.74 1zxfA13 LYS 17 HA 0.04 0.09 0.42 -0.75 4.32 4.12 1zxfA13 LYS 17 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1zxfA13 LYS 17 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1zxfA13 LYS 17 HG2 0.05 0.05 -0.31 -0.04 1.46 1.21 1zxfA13 LYS 17 HG3 0.05 -0.00 0.00 -0.04 1.46 1.47 1zxfA13 LYS 17 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1zxfA13 LYS 17 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1zxfA13 LYS 17 HE2 0.03 0.03 -0.06 -0.04 2.99 2.96 1zxfA13 LYS 17 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95 1zxfA13 THR 18 H -0.01 0.25 -0.23 -0.55 8.28 7.74 1zxfA13 THR 18 HA 0.04 0.08 0.37 -0.75 4.39 4.12 1zxfA13 THR 18 HB -0.03 0.17 -0.04 -0.04 4.32 4.38 1zxfA13 THR 18 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 1zxfA13 ALA 19 H -0.09 0.36 -0.38 -0.55 8.40 7.74 1zxfA13 ALA 19 HA -0.09 0.04 0.23 -0.75 4.34 3.77 1zxfA13 ALA 19 HB3 -0.39 0.02 -0.09 -0.04 1.41 0.92 1zxfA13 PHE 20 H -0.09 0.57 -0.27 -0.55 8.34 8.00 1zxfA13 PHE 20 HA 0.17 0.03 0.38 -0.75 4.62 4.45 1zxfA13 PHE 20 HB2 -0.07 -0.06 0.06 -0.04 3.15 3.04 1zxfA13 PHE 20 HB3 -0.02 0.14 0.11 -0.04 3.06 3.25 1zxfA13 PHE 20 HD2 0.21 0.03 -0.19 -0.04 7.28 7.29 1zxfA13 PHE 20 HE2 0.17 -0.00 -0.15 -0.04 7.38 7.35 1zxfA13 PHE 20 HZ 0.13 0.00 -0.14 -0.04 7.32 7.28 1zxfA13 LYS 21 H 0.18 0.53 -0.18 -0.55 8.42 8.40 1zxfA13 LYS 21 HA 0.01 -0.03 0.33 -0.75 4.32 3.88 1zxfA13 LYS 21 HB2 0.12 -0.01 0.06 -0.04 1.87 1.99 1zxfA13 LYS 21 HB3 0.08 0.00 0.19 -0.04 1.79 2.02 1zxfA13 LYS 21 HG2 0.06 -0.02 -0.09 -0.04 1.46 1.38 1zxfA13 LYS 21 HG3 0.09 0.07 -0.46 -0.04 1.46 1.11 1zxfA13 LYS 21 HD2 0.05 -0.08 -0.04 -0.04 1.69 1.58 1zxfA13 LYS 21 HD3 0.07 -0.05 -0.03 -0.04 1.68 1.63 1zxfA13 LYS 21 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 1zxfA13 LYS 21 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.89 1zxfA13 THR 22 H 0.13 0.77 -0.24 -0.55 8.28 8.40 1zxfA13 THR 22 HA 0.33 0.09 0.24 -0.75 4.39 4.30 1zxfA13 THR 22 HB 0.11 -0.01 0.01 -0.04 4.32 4.39 1zxfA13 THR 22 HG23 0.12 0.01 -0.19 -0.04 1.22 1.11 1zxfA13 PHE 23 H 0.57 0.49 -0.23 -0.55 8.34 8.62 1zxfA13 PHE 23 HA 0.39 -0.01 0.10 -0.75 4.62 4.34 1zxfA13 PHE 23 HB2 0.56 0.03 0.03 -0.04 3.15 3.73 1zxfA13 PHE 23 HB3 0.42 -0.01 0.04 -0.04 3.06 3.47 1zxfA13 PHE 23 HD2 -0.34 0.01 -0.19 -0.04 7.28 6.72 1zxfA13 PHE 23 HE2 0.27 -0.04 -0.11 -0.04 7.38 7.46 1zxfA13 PHE 23 HZ 1.02 -0.04 -0.10 -0.04 7.32 8.16 1zxfA13 LEU 24 H 0.10 0.54 -0.33 -0.55 8.37 8.14 1zxfA13 LEU 24 HA -0.19 0.18 0.90 -0.75 4.35 4.49 1zxfA13 LEU 24 HB2 0.11 -0.07 -0.12 -0.04 1.64 1.53 1zxfA13 LEU 24 HB3 -0.69 0.05 -0.01 -0.04 1.64 0.96 1zxfA13 LEU 24 HG -0.14 -0.01 -0.21 -0.04 1.64 1.24 1zxfA13 LEU 24 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1zxfA13 LEU 24 HD23 0.23 -0.02 -0.11 -0.04 0.89 0.96 1zxfA13 GLU 25 H -0.18 0.32 0.03 -0.55 8.60 8.22 1zxfA13 GLU 25 HA -0.11 0.04 0.42 -0.75 4.29 3.89 1zxfA13 GLU 25 HB2 -0.02 0.09 0.16 -0.04 2.09 2.28 1zxfA13 GLU 25 HB3 -0.01 -0.05 0.18 -0.04 1.99 2.07 1zxfA13 GLU 25 HG2 -0.08 -0.04 -0.09 -0.04 2.34 2.09 1zxfA13 GLU 25 HG3 -0.42 0.02 -0.07 -0.04 2.34 1.83 1zxfA13 GLY 26 H 0.02 0.11 -0.91 -0.55 8.43 7.10 1zxfA13 GLY 26 HA2 -0.06 0.12 0.59 -0.51 4.01 4.15 1zxfA13 GLY 26 HA3 0.11 -0.01 0.28 -0.51 4.01 3.89 1zxfA13 PHE 27 H -0.18 0.21 -0.08 -0.55 8.34 7.73 1zxfA13 PHE 27 HA -1.47 0.04 0.29 -0.75 4.62 2.73 1zxfA13 PHE 27 HB2 -0.62 0.05 0.09 -0.04 3.15 2.62 1zxfA13 PHE 27 HB3 -0.52 0.17 0.07 -0.04 3.06 2.75 1zxfA13 PHE 27 HD2 -0.62 0.01 -0.09 -0.04 7.28 6.55 1zxfA13 PHE 27 HE2 -0.03 -0.18 -0.01 -0.04 7.38 7.11 1zxfA13 PHE 27 HZ 0.15 -0.08 0.02 -0.04 7.32 7.36 1zxfA13 PRO 28 HA -0.41 0.19 0.53 -0.51 4.44 4.24 1zxfA13 PRO 28 HB2 -0.16 -0.01 -0.16 -0.04 2.28 1.91 1zxfA13 PRO 28 HB3 -0.20 0.10 -0.49 -0.04 2.02 1.39 1zxfA13 PRO 28 HG2 -0.15 0.01 -0.27 -0.04 2.03 1.58 1zxfA13 PRO 28 HG3 -0.14 -0.00 -0.34 -0.04 2.03 1.51 1zxfA13 PRO 28 HD2 -0.21 -0.05 -0.23 -0.04 3.68 3.15 1zxfA13 PRO 28 HD3 -0.15 0.31 -0.07 -0.04 3.65 3.70 1zxfA13 GLU 29 H -0.53 0.58 -0.58 -0.55 8.60 7.52 1zxfA13 GLU 29 HA -0.01 0.17 0.85 -0.75 4.29 4.55 1zxfA13 GLU 29 HB2 0.07 -0.06 0.08 -0.04 2.09 2.14 1zxfA13 GLU 29 HB3 -0.02 -0.07 -0.03 -0.04 1.99 1.84 1zxfA13 GLU 29 HG2 0.20 0.48 0.10 -0.04 2.34 3.08 1zxfA13 GLU 29 HG3 0.46 -0.07 -0.42 -0.04 2.34 2.27 1zxfA13 TRP 30 H -0.30 0.15 -0.13 -0.55 7.97 7.14 1zxfA13 TRP 30 HA 0.19 0.09 0.38 -0.75 4.62 4.52 1zxfA13 TRP 30 HB2 -0.03 -0.02 0.02 -0.04 3.23 3.16 1zxfA13 TRP 30 HB3 0.06 -0.14 0.03 -0.04 3.23 3.13 1zxfA13 TRP 30 HD1 0.08 -0.07 -0.22 -0.04 7.22 6.98 1zxfA13 TRP 30 HE1 0.11 0.42 -0.20 -0.04 10.20 10.49 1zxfA13 TRP 30 HE3 -0.17 -0.18 0.02 -0.04 7.59 7.23 1zxfA13 TRP 30 HZ2 -0.12 0.24 -0.06 -0.04 7.44 7.46 1zxfA13 TRP 30 HZ3 -0.14 -0.13 -0.00 -0.04 7.13 6.81 1zxfA13 TRP 30 HH2 -0.14 -0.04 0.01 -0.04 7.19 6.98 1zxfA13 TRP 31 H 0.36 0.02 0.05 -0.55 7.97 7.86 1zxfA13 TRP 31 HA 0.22 0.26 0.45 -0.75 4.62 4.79 1zxfA13 TRP 31 HB2 -0.08 -0.01 0.16 -0.04 3.23 3.26 1zxfA13 TRP 31 HB3 0.09 0.13 -0.13 -0.04 3.23 3.28 1zxfA13 TRP 31 HD1 0.08 0.03 -0.04 -0.04 7.22 7.25 1zxfA13 TRP 31 HE1 -0.02 -0.05 0.03 -0.04 10.20 10.13 1zxfA13 TRP 31 HE3 -0.18 0.05 0.05 -0.04 7.59 7.46 1zxfA13 TRP 31 HZ2 -0.03 -0.02 -0.05 -0.04 7.44 7.29 1zxfA13 TRP 31 HZ3 -0.09 -0.00 -0.00 -0.04 7.13 6.99 1zxfA13 TRP 31 HH2 -0.04 -0.02 -0.03 -0.04 7.19 7.06 1zxfA13 PRO 32 HA -0.40 0.19 0.51 -0.51 4.44 4.23 1zxfA13 PRO 32 HB2 -0.08 -0.19 0.17 -0.04 2.28 2.14 1zxfA13 PRO 32 HB3 -0.32 0.11 0.05 -0.04 2.02 1.81 1zxfA13 PRO 32 HG2 0.28 0.01 0.11 -0.04 2.03 2.39 1zxfA13 PRO 32 HG3 -0.02 0.14 0.12 -0.04 2.03 2.22 1zxfA13 PRO 32 HD2 0.30 0.23 -0.10 -0.04 3.68 4.07 1zxfA13 PRO 32 HD3 0.17 -0.18 0.14 -0.04 3.65 3.74 1zxfA13 ASN 33 H 0.03 0.13 0.10 -0.55 8.53 8.24 1zxfA13 ASN 33 HA 0.05 0.18 0.54 -0.75 4.76 4.78 1zxfA13 ASN 33 HB2 0.08 -0.01 0.13 -0.04 2.88 3.03 1zxfA13 ASN 33 HB3 0.12 -0.00 0.00 -0.04 2.79 2.87 1zxfA13 ASN 33 HD21 0.19 -0.10 -0.15 -0.04 7.03 6.93 1zxfA13 ASN 33 HD22 0.16 0.13 -0.12 -0.04 7.74 7.86 1zxfA13 ASN 34 H 0.06 -0.04 -0.43 -0.55 8.53 7.58 1zxfA13 ASN 34 HA -0.14 0.18 0.20 -0.75 4.76 4.26 1zxfA13 ASN 34 HB2 -0.18 -0.08 0.01 -0.04 2.88 2.58 1zxfA13 ASN 34 HB3 -0.66 0.31 0.24 -0.04 2.79 2.65 1zxfA13 ASN 34 HD21 -1.31 0.67 0.18 -0.04 7.03 6.54 1zxfA13 ASN 34 HD22 -0.46 -0.17 0.01 -0.04 7.74 7.09 1zxfA13 PHE 35 H 0.14 0.23 -1.07 -0.55 8.34 7.09 1zxfA13 PHE 35 HA -0.00 0.23 0.43 -0.75 4.62 4.52 1zxfA13 PHE 35 HB2 0.07 0.08 -0.25 -0.04 3.15 3.00 1zxfA13 PHE 35 HB3 0.02 -0.02 -0.09 -0.04 3.06 2.93 1zxfA13 PHE 35 HD2 0.08 0.03 -0.03 -0.04 7.28 7.32 1zxfA13 PHE 35 HE2 0.05 -0.03 0.01 -0.04 7.38 7.38 1zxfA13 PHE 35 HZ 0.04 -0.05 0.02 -0.04 7.32 7.29 1zxfA13 ARG 36 H -0.03 0.20 -0.31 -0.55 8.46 7.78 1zxfA13 ARG 36 HA -0.16 0.17 0.88 -0.75 4.34 4.47 1zxfA13 ARG 36 HB2 -0.03 0.11 0.04 -0.04 1.90 1.99 1zxfA13 ARG 36 HB3 -0.07 0.01 -0.00 -0.04 1.80 1.70 1zxfA13 ARG 36 HG2 0.07 -0.02 -0.19 -0.04 1.67 1.49 1zxfA13 ARG 36 HG3 -0.00 -0.03 -0.04 -0.04 1.67 1.57 1zxfA13 ARG 36 HD2 -0.05 -0.06 0.02 -0.04 3.22 3.10 1zxfA13 ARG 36 HD3 -0.04 0.19 -0.17 -0.04 3.22 3.16 1zxfA13 THR 37 H -0.12 0.15 0.10 -0.55 8.28 7.86 1zxfA13 THR 37 HA -0.10 0.13 0.45 -0.75 4.39 4.12 1zxfA13 THR 37 HB -0.07 -0.04 0.02 -0.04 4.32 4.19 1zxfA13 THR 37 HG23 -0.11 0.04 -0.01 -0.04 1.22 1.10 1zxfA13 THR 38 H -0.07 0.16 0.09 -0.55 8.28 7.91 1zxfA13 THR 38 HA -0.03 0.05 0.22 -0.75 4.39 3.88 1zxfA13 THR 38 HB 0.14 -0.13 0.26 -0.04 4.32 4.55 1zxfA13 THR 38 HG23 0.02 0.06 0.10 -0.04 1.22 1.35 1zxfA13 LYS 39 H -0.07 0.12 -1.06 -0.55 8.42 6.86 1zxfA13 LYS 39 HA 0.19 0.11 0.73 -0.75 4.32 4.60 1zxfA13 LYS 39 HB2 -0.11 0.08 -0.33 -0.04 1.87 1.48 1zxfA13 LYS 39 HB3 -0.04 -0.02 -0.07 -0.04 1.79 1.62 1zxfA13 LYS 39 HG2 0.09 -0.05 -0.03 -0.04 1.46 1.44 1zxfA13 LYS 39 HG3 -0.10 -0.01 -0.05 -0.04 1.46 1.26 1zxfA13 LYS 39 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 1zxfA13 LYS 39 HD3 0.10 0.00 -0.29 -0.04 1.68 1.46 1zxfA13 LYS 39 HE2 0.11 0.02 0.00 -0.04 2.99 3.08 1zxfA13 LYS 39 HE3 0.15 -0.07 -0.08 -0.04 2.99 2.95 1zxfA13 VAL 40 H -0.11 0.11 -0.12 -0.55 8.24 7.57 1zxfA13 VAL 40 HA 0.18 -0.03 0.22 -0.75 4.13 3.74 1zxfA13 VAL 40 HB 0.07 0.02 0.11 -0.04 2.12 2.28 1zxfA13 VAL 40 HG13 0.24 -0.02 -0.02 -0.04 0.97 1.13 1zxfA13 VAL 40 HG23 0.02 -0.01 -0.39 -0.04 0.95 0.52 1zxfA13 GLY 41 H -0.12 -0.17 -0.87 -0.55 8.43 6.72 1zxfA13 GLY 41 HA2 -0.35 0.22 0.71 -0.51 4.01 4.08 1zxfA13 GLY 41 HA3 -0.19 0.20 0.12 -0.51 4.01 3.63 1zxfA13 ALA 42 H -0.12 -0.13 -0.10 -0.55 8.40 7.49 1zxfA13 ALA 42 HA -0.11 0.28 0.76 -0.75 4.34 4.51 1zxfA13 ALA 42 HB3 -0.10 -0.11 0.14 -0.04 1.41 1.29 1zxfA13 PRO 43 HA -0.10 0.17 0.23 -0.51 4.44 4.23 1zxfA13 PRO 43 HB2 -0.08 -0.06 0.00 -0.04 2.28 2.10 1zxfA13 PRO 43 HB3 -0.07 0.08 0.12 -0.04 2.02 2.10 1zxfA13 PRO 43 HG2 -0.06 0.01 0.09 -0.04 2.03 2.02 1zxfA13 PRO 43 HG3 -0.07 0.13 0.10 -0.04 2.03 2.15 1zxfA13 PRO 43 HD2 -0.08 -0.02 0.20 -0.04 3.68 3.74 1zxfA13 PRO 43 HD3 -0.09 0.21 0.23 -0.04 3.65 3.96 1zxfA13 LEU 44 H -0.13 -0.13 -0.89 -0.55 8.37 6.67 1zxfA13 LEU 44 HA -0.16 0.30 1.06 -0.75 4.35 4.80 1zxfA13 LEU 44 HB2 -0.35 0.12 0.12 -0.04 1.64 1.48 1zxfA13 LEU 44 HB3 -0.20 0.06 0.01 -0.04 1.64 1.47 1zxfA13 LEU 44 HG -0.23 -0.20 0.23 -0.04 1.64 1.41 1zxfA13 LEU 44 HD13 -0.39 0.09 -0.21 -0.04 0.93 0.38 1zxfA13 LEU 44 HD23 -0.11 -0.05 -0.06 -0.04 0.89 0.62 1zxfA13 GLY 45 H -0.29 0.18 0.09 -0.55 8.43 7.86 1zxfA13 GLY 45 HA2 -0.20 -0.17 0.01 -0.51 4.01 3.14 1zxfA13 GLY 45 HA3 -0.03 0.26 0.45 -0.51 4.01 4.18 1zxfA13 VAL 46 H -0.36 0.31 -0.62 -0.55 8.24 7.02 1zxfA13 VAL 46 HA -0.37 0.16 1.05 -0.75 4.13 4.21 1zxfA13 VAL 46 HB -0.39 0.07 0.03 -0.04 2.12 1.79 1zxfA13 VAL 46 HG13 -0.22 -0.03 -0.19 -0.04 0.97 0.50 1zxfA13 VAL 46 HG23 -1.42 -0.00 -0.12 -0.04 0.95 -0.64 1zxfA13 ASP 47 H 0.06 0.97 0.29 -0.55 8.40 9.17 1zxfA13 ASP 47 HA -0.00 0.19 1.01 -0.75 4.63 5.07 1zxfA13 ASP 47 HB2 0.43 0.10 -0.02 -0.04 2.71 3.18 1zxfA13 ASP 47 HB3 0.26 -0.08 0.18 -0.04 2.70 3.02 1zxfA13 LYS 48 H 0.02 0.26 0.12 -0.55 8.42 8.27 1zxfA13 LYS 48 HA 0.09 0.14 0.28 -0.75 4.32 4.07 1zxfA13 LYS 48 HB2 0.03 0.07 0.06 -0.04 1.87 1.98 1zxfA13 LYS 48 HB3 0.06 0.02 0.00 -0.04 1.79 1.82 1zxfA13 LYS 48 HG2 0.12 0.01 0.01 -0.04 1.46 1.56 1zxfA13 LYS 48 HG3 0.13 0.00 -0.01 -0.04 1.46 1.54 1zxfA13 LYS 48 HD2 0.09 0.00 -0.02 -0.04 1.69 1.72 1zxfA13 LYS 48 HD3 0.19 -0.01 -0.05 -0.04 1.68 1.77 1zxfA13 LYS 48 HE2 0.00 0.01 -0.12 -0.04 2.99 2.85 1zxfA13 LYS 48 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1zxfA13 LYS 49 H 0.06 -0.02 -0.12 -0.55 8.42 7.78 1zxfA13 LYS 49 HA 0.05 0.22 0.58 -0.75 4.32 4.42 1zxfA13 LYS 49 HB2 0.03 0.07 0.02 -0.04 1.87 1.95 1zxfA13 LYS 49 HB3 0.04 0.01 0.04 -0.04 1.79 1.84 1zxfA13 LYS 49 HG2 0.05 -0.15 0.08 -0.04 1.46 1.40 1zxfA13 LYS 49 HG3 0.04 0.07 -0.08 -0.04 1.46 1.44 1zxfA13 LYS 49 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 1zxfA13 LYS 49 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1zxfA13 LYS 49 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1zxfA13 LYS 49 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1zxfA13 GLY 50 H 0.07 -0.09 -0.12 -0.55 8.43 7.74 1zxfA13 GLY 50 HA2 0.03 0.21 0.69 -0.51 4.01 4.43 1zxfA13 GLY 50 HA3 0.03 -0.02 0.22 -0.51 4.01 3.74 1zxfA13 GLY 51 H 0.10 0.04 -0.25 -0.55 8.43 7.77 1zxfA13 GLY 51 HA2 0.15 0.03 0.28 -0.51 4.01 3.95 1zxfA13 GLY 51 HA3 0.09 0.17 0.47 -0.51 4.01 4.22 1zxfA13 ARG 52 H 0.19 0.31 0.26 -0.55 8.46 8.68 1zxfA13 ARG 52 HA 0.21 0.46 0.97 -0.75 4.34 5.23 1zxfA13 ARG 52 HB2 0.20 -0.15 -0.07 -0.04 1.90 1.83 1zxfA13 ARG 52 HB3 0.37 -0.04 -0.12 -0.04 1.80 1.98 1zxfA13 ARG 52 HG2 -0.13 -0.07 -0.09 -0.04 1.67 1.34 1zxfA13 ARG 52 HG3 0.07 0.22 0.00 -0.04 1.67 1.92 1zxfA13 ARG 52 HD2 0.03 0.35 -0.70 -0.04 3.22 2.86 1zxfA13 ARG 52 HD3 -0.03 -0.17 -0.36 -0.04 3.22 2.63 1zxfA13 TRP 53 H 0.36 0.54 0.23 -0.55 7.97 8.56 1zxfA13 TRP 53 HA -0.16 0.22 1.13 -0.75 4.62 5.05 1zxfA13 TRP 53 HB2 -0.12 -0.17 0.30 -0.04 3.23 3.21 1zxfA13 TRP 53 HB3 -0.36 0.10 0.14 -0.04 3.23 3.07 1zxfA13 TRP 53 HD1 -0.04 -0.11 -0.89 -0.04 7.22 6.13 1zxfA13 TRP 53 HE1 0.03 -0.04 -0.18 -0.04 10.20 9.97 1zxfA13 TRP 53 HE3 -0.18 0.01 0.00 -0.04 7.59 7.37 1zxfA13 TRP 53 HZ2 0.24 -0.04 -0.11 -0.04 7.44 7.49 1zxfA13 TRP 53 HZ3 0.50 -0.04 -0.03 -0.04 7.13 7.52 1zxfA13 TRP 53 HH2 0.09 -0.02 -0.06 -0.04 7.19 7.15 1zxfA13 TYR 54 H -0.08 0.26 -0.32 -0.55 8.29 7.60 1zxfA13 TYR 54 HA -0.07 0.10 0.41 -0.75 4.56 4.24 1zxfA13 TYR 54 HB2 -0.15 -0.01 -0.05 -0.04 3.06 2.80 1zxfA13 TYR 54 HB3 0.07 0.11 -0.31 -0.04 2.98 2.81 1zxfA13 TYR 54 HD2 0.13 -0.01 -0.33 -0.04 7.15 6.90 1zxfA13 TYR 54 HE2 0.10 -0.02 -0.12 -0.04 6.85 6.77 1zxfA13 GLU 55 H -0.15 0.17 0.04 -0.55 8.60 8.11 1zxfA13 GLU 55 HA -0.26 0.07 0.86 -0.75 4.29 4.21 1zxfA13 GLU 55 HB2 -0.20 0.07 -0.16 -0.04 2.09 1.75 1zxfA13 GLU 55 HB3 -0.15 -0.01 0.03 -0.04 1.99 1.81 1zxfA13 GLU 55 HG2 -0.09 -0.12 -0.16 -0.04 2.34 1.93 1zxfA13 GLU 55 HG3 -0.10 0.08 -0.26 -0.04 2.34 2.03 1zxfA13 ILE 56 H -0.10 0.09 0.06 -0.55 8.25 7.75 1zxfA13 ILE 56 HA 0.04 0.11 0.64 -0.75 4.18 4.21 1zxfA13 ILE 56 HB -0.03 -0.04 0.17 -0.04 1.89 1.95 1zxfA13 ILE 56 HG12 -0.06 -0.06 0.02 -0.04 1.49 1.34 1zxfA13 ILE 56 HG13 -0.02 0.07 0.01 -0.04 1.21 1.23 1zxfA13 ILE 56 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1zxfA13 ILE 56 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 1zxfA13 ASP 57 H 0.09 0.11 0.16 -0.55 8.40 8.21 1zxfA13 ASP 57 HA 0.13 0.22 0.81 -0.75 4.63 5.03 1zxfA13 ASP 57 HB2 0.36 0.10 -0.21 -0.04 2.71 2.92 1zxfA13 ASP 57 HB3 0.12 -0.23 -0.17 -0.04 2.70 2.38 1zxfA13 GLU 58 H 0.10 0.24 0.16 -0.55 8.60 8.55 1zxfA13 GLU 58 HA 0.03 0.13 0.17 -0.75 4.29 3.87 1zxfA13 GLU 58 HB2 0.02 0.06 0.05 -0.04 2.09 2.19 1zxfA13 GLU 58 HB3 0.03 0.04 0.08 -0.04 1.99 2.10 1zxfA13 GLU 58 HG2 0.08 -0.04 0.13 -0.04 2.34 2.48 1zxfA13 GLU 58 HG3 0.05 0.03 -0.03 -0.04 2.34 2.35 1zxfA13 GLN 59 H 0.06 0.05 -0.17 -0.55 8.47 7.86 1zxfA13 GLN 59 HA 0.03 0.20 0.54 -0.75 4.36 4.38 1zxfA13 GLN 59 HB2 0.02 0.05 0.14 -0.04 2.15 2.32 1zxfA13 GLN 59 HB3 0.03 -0.03 0.06 -0.04 2.02 2.04 1zxfA13 GLN 59 HG2 0.02 0.05 -0.27 -0.04 2.40 2.16 1zxfA13 GLN 59 HG3 0.00 0.03 -0.01 -0.04 2.39 2.38 1zxfA13 GLN 59 HE21 -0.01 0.04 0.02 -0.04 6.97 6.97 1zxfA13 GLN 59 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1zxfA13 GLY 60 H 0.04 0.09 -0.63 -0.55 8.43 7.39 1zxfA13 GLY 60 HA2 0.04 0.05 0.20 -0.51 4.01 3.79 1zxfA13 GLY 60 HA3 0.03 0.26 0.95 -0.51 4.01 4.74 1zxfA13 GLU 61 H 0.06 0.56 0.17 -0.55 8.60 8.83 1zxfA13 GLU 61 HA 0.09 -0.36 0.47 -0.75 4.29 3.73 1zxfA13 GLU 61 HB2 0.10 0.20 -0.09 -0.04 2.09 2.27 1zxfA13 GLU 61 HB3 0.14 -0.02 0.13 -0.04 1.99 2.20 1zxfA13 GLU 61 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 1zxfA13 GLU 61 HG3 0.05 -0.06 -0.26 -0.04 2.34 2.04 1zxfA13 GLU 62 H 0.06 -0.05 -0.41 -0.55 8.60 7.65 1zxfA13 GLU 62 HA 0.00 0.25 0.87 -0.75 4.29 4.67 1zxfA13 GLU 62 HB2 0.05 0.19 -0.21 -0.04 2.09 2.08 1zxfA13 GLU 62 HB3 0.00 -0.11 -0.06 -0.04 1.99 1.78 1zxfA13 GLU 62 HG2 0.01 -0.00 -0.06 -0.04 2.34 2.25 1zxfA13 GLU 62 HG3 -0.07 -0.04 -0.14 -0.04 2.34 2.06 1zxfA13 HIS 63 H -0.19 0.27 0.01 -0.55 8.41 7.94 1zxfA13 HIS 63 HA -0.18 0.18 0.89 -0.75 4.63 4.77 1zxfA13 HIS 63 HB2 -0.05 0.06 -0.03 -0.04 3.26 3.21 1zxfA13 HIS 63 HB3 -0.13 0.08 -0.04 -0.04 3.20 3.07 1zxfA13 HIS 63 HD2 0.07 -0.14 -0.09 -0.04 6.97 6.77 1zxfA13 HIS 63 HE1 0.20 -0.00 0.02 -0.04 7.75 7.92 1zxfA13 THR 64 H -0.40 0.09 0.13 -0.55 8.28 7.55 1zxfA13 THR 64 HA -0.24 0.01 0.51 -0.75 4.39 3.91 1zxfA13 THR 64 HB -0.17 0.20 0.09 -0.04 4.32 4.40 1zxfA13 THR 64 HG23 -0.25 -0.02 0.05 -0.04 1.22 0.96 1zxfA13 PHE 65 H -0.08 0.09 0.22 -0.55 8.34 8.02 1zxfA13 PHE 65 HA 0.06 0.19 0.48 -0.75 4.62 4.59 1zxfA13 PHE 65 HB2 -0.08 -0.04 0.19 -0.04 3.15 3.18 1zxfA13 PHE 65 HB3 -0.08 0.01 0.01 -0.04 3.06 2.96 1zxfA13 PHE 65 HD2 -0.30 -0.06 -0.01 -0.04 7.28 6.87 1zxfA13 PHE 65 HE2 -0.52 -0.04 -0.01 -0.04 7.38 6.78 1zxfA13 PHE 65 HZ -0.14 0.02 0.06 -0.04 7.32 7.22 1zxfA13 GLY 66 H 0.14 0.89 0.50 -0.55 8.43 9.41 1zxfA13 GLY 66 HA2 -0.19 0.02 0.52 -0.51 4.01 3.85 1zxfA13 GLY 66 HA3 -0.13 0.00 0.40 -0.51 4.01 3.77 1zxfA13 LEU 67 H -0.22 0.40 0.10 -0.55 8.37 8.11 1zxfA13 LEU 67 HA -0.03 0.25 0.75 -0.75 4.35 4.57 1zxfA13 LEU 67 HB2 -0.06 0.04 -0.01 -0.04 1.64 1.58 1zxfA13 LEU 67 HB3 -0.04 0.08 -0.02 -0.04 1.64 1.62 1zxfA13 LEU 67 HG -0.12 -0.22 0.13 -0.04 1.64 1.38 1zxfA13 LEU 67 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.71 1zxfA13 LEU 67 HD23 -0.08 0.00 -0.20 -0.04 0.89 0.57 1zxfA13 ILE 68 H 0.01 0.61 0.25 -0.55 8.25 8.57 1zxfA13 ILE 68 HA -0.09 -0.07 0.88 -0.75 4.18 4.15 1zxfA13 ILE 68 HB 0.11 0.09 0.03 -0.04 1.89 2.09 1zxfA13 ILE 68 HG12 0.18 -0.06 -0.22 -0.04 1.49 1.34 1zxfA13 ILE 68 HG13 0.23 0.04 -0.45 -0.04 1.21 0.99 1zxfA13 ILE 68 HG23 0.12 -0.04 -0.27 -0.04 0.93 0.71 1zxfA13 ILE 68 HD13 0.46 -0.02 -0.21 -0.04 0.88 1.07 1zxfA13 ARG 69 H -0.05 0.58 0.47 -0.55 8.46 8.90 1zxfA13 ARG 69 HA -0.01 0.22 0.93 -0.75 4.34 4.73 1zxfA13 ARG 69 HB2 -0.05 -0.00 0.13 -0.04 1.90 1.94 1zxfA13 ARG 69 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 1zxfA13 ARG 69 HG2 -0.04 -0.06 -0.00 -0.04 1.67 1.52 1zxfA13 ARG 69 HG3 -0.03 0.06 0.03 -0.04 1.67 1.68 1zxfA13 ARG 69 HD2 -0.07 0.00 -0.37 -0.04 3.22 2.74 1zxfA13 ARG 69 HD3 -0.10 -0.11 -0.09 -0.04 3.22 2.89 1zxfA13 LYS 70 H 0.02 0.40 0.25 -0.55 8.42 8.54 1zxfA13 LYS 70 HA 0.05 0.18 0.75 -0.75 4.32 4.55 1zxfA13 LYS 70 HB2 0.02 0.15 -0.23 -0.04 1.87 1.77 1zxfA13 LYS 70 HB3 0.03 -0.11 0.04 -0.04 1.79 1.70 1zxfA13 LYS 70 HG2 0.05 -0.10 -0.28 -0.04 1.46 1.08 1zxfA13 LYS 70 HG3 0.05 0.05 -0.10 -0.04 1.46 1.41 1zxfA13 LYS 70 HD2 0.02 0.01 -0.08 -0.04 1.69 1.60 1zxfA13 LYS 70 HD3 0.02 0.06 -0.05 -0.04 1.68 1.67 1zxfA13 LYS 70 HE2 0.01 0.02 -0.06 -0.04 2.99 2.93 1zxfA13 LYS 70 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.86 1zxfA13 VAL 71 H 0.09 0.28 0.07 -0.55 8.24 8.13 1zxfA13 VAL 71 HA 0.22 0.12 0.99 -0.75 4.13 4.71 1zxfA13 VAL 71 HB 0.16 0.05 0.20 -0.04 2.12 2.50 1zxfA13 VAL 71 HG13 0.38 -0.02 -0.06 -0.04 0.97 1.22 1zxfA13 VAL 71 HG23 0.22 0.01 -0.12 -0.04 0.95 1.02 1zxfA13 ASP 72 H 0.14 0.49 0.15 -0.55 8.40 8.63 1zxfA13 ASP 72 HA 0.02 0.13 0.63 -0.75 4.63 4.66 1zxfA13 ASP 72 HB2 0.06 0.03 0.26 -0.04 2.71 3.02 1zxfA13 ASP 72 HB3 0.02 -0.01 0.14 -0.04 2.70 2.80 1zxfA13 GLU 73 H -0.07 0.27 -0.34 -0.55 8.60 7.91 1zxfA13 GLU 73 HA -0.61 0.03 0.20 -0.75 4.29 3.16 1zxfA13 GLU 73 HB2 -0.22 0.02 0.11 -0.04 2.09 1.96 1zxfA13 GLU 73 HB3 -0.12 -0.01 -0.03 -0.04 1.99 1.79 1zxfA13 GLU 73 HG2 -0.08 -0.06 -0.61 -0.04 2.34 1.55 1zxfA13 GLU 73 HG3 -0.15 0.08 -0.36 -0.04 2.34 1.87 1zxfA13 PRO 74 HA -0.17 0.04 0.61 -0.51 4.44 4.40 1zxfA13 PRO 74 HB2 -0.07 -0.02 0.12 -0.04 2.28 2.26 1zxfA13 PRO 74 HB3 -0.02 0.11 -0.14 -0.04 2.02 1.92 1zxfA13 PRO 74 HG2 -0.05 0.01 0.08 -0.04 2.03 2.03 1zxfA13 PRO 74 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1zxfA13 PRO 74 HD2 -0.22 0.10 0.15 -0.04 3.68 3.68 1zxfA13 PRO 74 HD3 -0.50 0.10 0.07 -0.04 3.65 3.28 1zxfA13 ASP 75 H 0.10 0.38 -0.00 -0.55 8.40 8.33 1zxfA13 ASP 75 HA 0.14 0.01 0.41 -0.75 4.63 4.44 1zxfA13 ASP 75 HB2 0.01 0.09 0.10 -0.04 2.71 2.87 1zxfA13 ASP 75 HB3 0.01 0.28 0.07 -0.04 2.70 3.02 1zxfA13 THR 76 H 0.09 0.60 0.25 -0.55 8.28 8.68 1zxfA13 THR 76 HA 0.09 0.43 0.98 -0.75 4.39 5.13 1zxfA13 THR 76 HB 0.05 -0.06 0.02 -0.04 4.32 4.28 1zxfA13 THR 76 HG23 0.02 0.04 -0.01 -0.04 1.22 1.23 1zxfA13 LEU 77 H 0.07 0.41 0.32 -0.55 8.37 8.62 1zxfA13 LEU 77 HA 0.18 0.09 0.72 -0.75 4.35 4.59 1zxfA13 LEU 77 HB2 0.30 -0.07 0.11 -0.04 1.64 1.93 1zxfA13 LEU 77 HB3 0.34 0.06 0.06 -0.04 1.64 2.06 1zxfA13 LEU 77 HG 0.50 0.17 -0.09 -0.04 1.64 2.17 1zxfA13 LEU 77 HD13 0.55 -0.04 -0.31 -0.04 0.93 1.09 1zxfA13 LEU 77 HD23 0.69 0.01 -0.10 -0.04 0.89 1.44 1zxfA13 VAL 78 H 0.07 0.76 0.29 -0.55 8.24 8.81 1zxfA13 VAL 78 HA -0.06 0.24 1.09 -0.75 4.13 4.65 1zxfA13 VAL 78 HB -0.01 -0.06 0.26 -0.04 2.12 2.27 1zxfA13 VAL 78 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.78 1zxfA13 VAL 78 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 1zxfA13 ILE 79 H -0.37 0.59 0.26 -0.55 8.25 8.18 1zxfA13 ILE 79 HA -0.23 0.12 1.11 -0.75 4.18 4.43 1zxfA13 ILE 79 HB -0.09 -0.01 -0.19 -0.04 1.89 1.55 1zxfA13 ILE 79 HG12 -0.53 0.05 -0.33 -0.04 1.49 0.64 1zxfA13 ILE 79 HG13 -0.97 -0.01 -0.25 -0.04 1.21 -0.06 1zxfA13 ILE 79 HG23 -0.58 0.00 -0.07 -0.04 0.93 0.24 1zxfA13 ILE 79 HD13 -1.07 -0.03 -0.34 -0.04 0.88 -0.61 1zxfA13 GLY 80 H -0.28 0.89 0.25 -0.55 8.43 8.74 1zxfA13 GLY 80 HA2 -0.14 0.03 0.66 -0.51 4.01 4.06 1zxfA13 GLY 80 HA3 -0.12 0.12 0.25 -0.51 4.01 3.75 1zxfA13 TRP 81 H 0.22 0.32 0.18 -0.55 7.97 8.15 1zxfA13 TRP 81 HA -0.05 0.04 0.24 -0.75 4.62 4.09 1zxfA13 TRP 81 HB2 0.07 0.15 0.18 -0.04 3.23 3.59 1zxfA13 TRP 81 HB3 -0.08 -0.07 0.19 -0.04 3.23 3.23 1zxfA13 TRP 81 HD1 -0.14 0.06 -0.05 -0.04 7.22 7.04 1zxfA13 TRP 81 HE1 -0.05 0.07 0.01 -0.04 10.20 10.19 1zxfA13 TRP 81 HE3 -0.18 0.09 -0.06 -0.04 7.59 7.40 1zxfA13 TRP 81 HZ2 0.01 -0.13 -0.27 -0.04 7.44 7.01 1zxfA13 TRP 81 HZ3 -0.31 0.06 -0.08 -0.04 7.13 6.76 1zxfA13 TRP 81 HH2 0.08 0.01 -0.17 -0.04 7.19 7.06 1zxfA13 ARG 82 H -1.03 0.20 0.12 -0.55 8.46 7.20 1zxfA13 ARG 82 HA -0.31 0.03 0.58 -0.75 4.34 3.88 1zxfA13 ARG 82 HB2 -0.19 0.07 -0.26 -0.04 1.90 1.48 1zxfA13 ARG 82 HB3 -0.24 0.06 -0.23 -0.04 1.80 1.34 1zxfA13 ARG 82 HG2 -0.07 -0.09 -0.59 -0.04 1.67 0.88 1zxfA13 ARG 82 HG3 -0.16 -0.08 -0.02 -0.04 1.67 1.36 1zxfA13 ARG 82 HD2 -0.08 -0.11 0.02 -0.04 3.22 3.01 1zxfA13 ARG 82 HD3 -0.03 0.29 -0.00 -0.04 3.22 3.44 1zxfA13 LEU 83 H -2.35 -0.01 0.01 -0.55 8.37 5.47 1zxfA13 LEU 83 HA -0.16 -0.04 0.24 -0.75 4.35 3.64 1zxfA13 LEU 83 HB2 -0.23 0.18 -0.63 -0.04 1.64 0.92 1zxfA13 LEU 83 HB3 -0.12 -0.00 0.01 -0.04 1.64 1.48 1zxfA13 LEU 83 HG -0.06 0.22 -0.28 -0.04 1.64 1.48 1zxfA13 LEU 83 HD13 0.13 -0.08 -0.23 -0.04 0.93 0.70 1zxfA13 LEU 83 HD23 0.17 -0.04 -0.36 -0.04 0.89 0.62 1zxfA13 ASN 84 H 0.14 -0.08 0.09 -0.55 8.53 8.14 1zxfA13 ASN 84 HA 0.14 0.20 0.50 -0.75 4.76 4.85 1zxfA13 ASN 84 HB2 0.30 0.10 -0.16 -0.04 2.88 3.08 1zxfA13 ASN 84 HB3 0.56 -0.05 -0.13 -0.04 2.79 3.13 1zxfA13 ASN 84 HD21 0.46 -0.10 -0.11 -0.04 7.03 7.24 1zxfA13 ASN 84 HD22 0.31 -0.01 -0.12 -0.04 7.74 7.88 1zxfA13 GLY 85 H 0.28 -0.01 0.08 -0.55 8.43 8.23 1zxfA13 GLY 85 HA2 0.19 0.21 0.53 -0.51 4.01 4.43 1zxfA13 GLY 85 HA3 0.19 0.14 0.33 -0.51 4.01 4.15 1zxfA13 PHE 86 H 0.19 -0.09 -0.71 -0.55 8.34 7.17 1zxfA13 PHE 86 HA 0.02 0.01 0.27 -0.75 4.62 4.17 1zxfA13 PHE 86 HB2 0.08 0.04 -0.24 -0.04 3.15 2.99 1zxfA13 PHE 86 HB3 0.04 0.15 0.14 -0.04 3.06 3.35 1zxfA13 PHE 86 HD2 0.08 -0.01 0.01 -0.04 7.28 7.32 1zxfA13 PHE 86 HE2 0.02 0.01 0.03 -0.04 7.38 7.40 1zxfA13 PHE 86 HZ -0.03 -0.05 0.01 -0.04 7.32 7.21 1zxfA13 GLY 87 H 0.28 0.60 0.30 -0.55 8.43 9.07 1zxfA13 GLY 87 HA2 -0.08 0.12 0.45 -0.51 4.01 3.99 1zxfA13 GLY 87 HA3 0.13 0.02 0.39 -0.51 4.01 4.04 1zxfA13 ARG 88 H -0.05 0.48 0.01 -0.55 8.46 8.35 1zxfA13 ARG 88 HA 0.03 0.17 0.56 -0.75 4.34 4.34 1zxfA13 ARG 88 HB2 0.09 0.07 -0.38 -0.04 1.90 1.63 1zxfA13 ARG 88 HB3 0.10 -0.08 -0.26 -0.04 1.80 1.52 1zxfA13 ARG 88 HG2 0.05 -0.52 0.18 -0.04 1.67 1.34 1zxfA13 ARG 88 HG3 0.06 0.08 -0.00 -0.04 1.67 1.77 1zxfA13 ARG 88 HD2 0.08 -0.04 -0.08 -0.04 3.22 3.13 1zxfA13 ARG 88 HD3 0.18 -0.16 -0.29 -0.04 3.22 2.90 1zxfA13 ILE 89 H 0.03 0.15 0.08 -0.55 8.25 7.97 1zxfA13 ILE 89 HA -0.01 0.11 0.60 -0.75 4.18 4.13 1zxfA13 ILE 89 HB 0.01 0.05 0.03 -0.04 1.89 1.93 1zxfA13 ILE 89 HG12 0.03 -0.01 -0.04 -0.04 1.49 1.42 1zxfA13 ILE 89 HG13 0.03 -0.03 -0.08 -0.04 1.21 1.08 1zxfA13 ILE 89 HG23 0.02 0.01 0.06 -0.04 0.93 0.98 1zxfA13 ILE 89 HD13 0.01 0.01 -0.49 -0.04 0.88 0.37 1zxfA13 ASP 90 H -0.03 0.20 0.13 -0.55 8.40 8.15 1zxfA13 ASP 90 HA 0.00 0.15 0.84 -0.75 4.63 4.87 1zxfA13 ASP 90 HB2 -0.11 -0.00 -0.00 -0.04 2.71 2.55 1zxfA13 ASP 90 HB3 -0.12 0.04 -0.14 -0.04 2.70 2.44 1zxfA13 PRO 91 HA -0.08 0.10 0.23 -0.51 4.44 4.18 1zxfA13 PRO 91 HB2 -0.24 -0.03 -0.10 -0.04 2.28 1.87 1zxfA13 PRO 91 HB3 -1.25 -0.01 0.03 -0.04 2.02 0.75 1zxfA13 PRO 91 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1zxfA13 PRO 91 HG3 -0.24 0.07 0.00 -0.04 2.03 1.82 1zxfA13 PRO 91 HD2 0.01 0.35 0.05 -0.04 3.68 4.05 1zxfA13 PRO 91 HD3 0.16 0.19 0.19 -0.04 3.65 4.14 1zxfA13 ASP 92 H -0.04 0.24 -0.17 -0.55 8.40 7.89 1zxfA13 ASP 92 HA -0.01 0.09 0.27 -0.75 4.63 4.22 1zxfA13 ASP 92 HB2 0.00 -0.00 -0.14 -0.04 2.71 2.52 1zxfA13 ASP 92 HB3 0.04 0.22 0.05 -0.04 2.70 2.97 1zxfA13 ASN 93 H 0.14 0.20 -1.05 -0.55 8.53 7.26 1zxfA13 ASN 93 HA 0.09 0.13 0.32 -0.75 4.76 4.55 1zxfA13 ASN 93 HB2 0.54 -0.18 0.09 -0.04 2.88 3.30 1zxfA13 ASN 93 HB3 0.19 -0.01 -0.02 -0.04 2.79 2.91 1zxfA13 ASN 93 HD21 0.09 0.02 0.02 -0.04 7.03 7.12 1zxfA13 ASN 93 HD22 0.10 -0.04 0.01 -0.04 7.74 7.77 1zxfA13 SER 94 H 0.24 -0.01 -0.17 -0.55 8.46 7.97 1zxfA13 SER 94 HA -0.04 0.30 0.57 -0.75 4.49 4.56 1zxfA13 SER 94 HB2 -0.34 -0.09 0.13 -0.04 3.95 3.60 1zxfA13 SER 94 HB3 -0.13 0.27 -0.13 -0.04 3.93 3.91 1zxfA13 SER 95 H 0.26 0.13 0.19 -0.55 8.46 8.49 1zxfA13 SER 95 HA 0.09 -0.16 0.41 -0.75 4.49 4.08 1zxfA13 SER 95 HB2 0.18 0.17 0.35 -0.04 3.95 4.61 1zxfA13 SER 95 HB3 0.23 0.03 0.28 -0.04 3.93 4.42 1zxfA13 GLU 96 H -0.13 -0.08 -0.12 -0.55 8.60 7.73 1zxfA13 GLU 96 HA -0.13 0.27 0.29 -0.75 4.29 3.97 1zxfA13 GLU 96 HB2 -0.21 0.01 -0.03 -0.04 2.09 1.82 1zxfA13 GLU 96 HB3 -0.21 -0.07 0.03 -0.04 1.99 1.70 1zxfA13 GLU 96 HG2 -0.10 0.01 -0.28 -0.04 2.34 1.93 1zxfA13 GLU 96 HG3 -0.17 0.04 -0.28 -0.04 2.34 1.89 1zxfA13 PHE 97 H -0.43 0.76 0.36 -0.55 8.34 8.48 1zxfA13 PHE 97 HA 0.02 0.29 0.85 -0.75 4.62 5.03 1zxfA13 PHE 97 HB2 0.11 -0.04 -0.19 -0.04 3.15 2.99 1zxfA13 PHE 97 HB3 0.27 -0.04 -0.07 -0.04 3.06 3.19 1zxfA13 PHE 97 HD2 0.21 0.06 -0.12 -0.04 7.28 7.39 1zxfA13 PHE 97 HE2 0.25 -0.04 -0.13 -0.04 7.38 7.42 1zxfA13 PHE 97 HZ -0.25 -0.00 -0.16 -0.04 7.32 6.87 1zxfA13 THR 98 H 0.13 0.58 0.30 -0.55 8.28 8.74 1zxfA13 THR 98 HA 0.01 0.35 1.17 -0.75 4.39 5.17 1zxfA13 THR 98 HB 0.02 -0.04 0.24 -0.04 4.32 4.50 1zxfA13 THR 98 HG23 0.01 0.00 -0.14 -0.04 1.22 1.04 1zxfA13 VAL 99 H 0.05 0.85 0.42 -0.55 8.24 9.00 1zxfA13 VAL 99 HA -0.11 0.04 0.67 -0.75 4.13 3.98 1zxfA13 VAL 99 HB -0.07 -0.08 0.21 -0.04 2.12 2.14 1zxfA13 VAL 99 HG13 -1.01 0.00 -0.25 -0.04 0.97 -0.34 1zxfA13 VAL 99 HG23 0.16 0.03 -0.06 -0.04 0.95 1.04 1zxfA13 THR 100 H -0.21 0.43 0.18 -0.55 8.28 8.13 1zxfA13 THR 100 HA -0.08 0.16 0.91 -0.75 4.39 4.63 1zxfA13 THR 100 HB -0.09 -0.10 0.36 -0.04 4.32 4.45 1zxfA13 THR 100 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 1zxfA13 PHE 101 H 0.03 0.73 0.32 -0.55 8.34 8.86 1zxfA13 PHE 101 HA 0.01 0.12 0.80 -0.75 4.62 4.80 1zxfA13 PHE 101 HB2 0.05 0.23 0.13 -0.04 3.15 3.52 1zxfA13 PHE 101 HB3 0.06 -0.12 -0.16 -0.04 3.06 2.79 1zxfA13 PHE 101 HD2 0.10 0.01 -0.30 -0.04 7.28 7.05 1zxfA13 PHE 101 HE2 0.20 0.01 -0.22 -0.04 7.38 7.33 1zxfA13 PHE 101 HZ 0.01 0.07 -0.25 -0.04 7.32 7.11 1zxfA13 VAL 102 H 0.14 0.85 0.28 -0.55 8.24 8.96 1zxfA13 VAL 102 HA 0.07 0.13 0.91 -0.75 4.13 4.48 1zxfA13 VAL 102 HB 0.05 -0.08 0.25 -0.04 2.12 2.30 1zxfA13 VAL 102 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1zxfA13 VAL 102 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1zxfA13 ALA 103 H 0.06 0.22 0.15 -0.55 8.40 8.29 1zxfA13 ALA 103 HA 0.04 -0.00 0.52 -0.75 4.34 4.15 1zxfA13 ALA 103 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 1zxfA13 ASP 104 H 0.02 0.53 0.38 -0.55 8.40 8.79 1zxfA13 ASP 104 HA 0.02 0.18 0.94 -0.75 4.63 5.01 1zxfA13 ASP 104 HB2 0.02 0.07 -0.14 -0.04 2.71 2.62 1zxfA13 ASP 104 HB3 0.02 -0.04 0.02 -0.04 2.70 2.65 1zxfA13 GLY 105 H 0.01 0.25 0.11 -0.55 8.43 8.26 1zxfA13 GLY 105 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1zxfA13 GLY 105 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 1zxfA13 GLN 106 H 0.01 0.00 -0.72 -0.55 8.47 7.21 1zxfA13 GLN 106 HA 0.00 0.24 0.74 -0.75 4.36 4.59 1zxfA13 GLN 106 HB2 0.01 -0.03 0.00 -0.04 2.15 2.09 1zxfA13 GLN 106 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1zxfA13 GLN 106 HG2 0.00 -0.01 0.02 -0.04 2.40 2.38 1zxfA13 GLN 106 HG3 0.00 0.04 0.07 -0.04 2.39 2.46 1zxfA13 GLN 106 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1zxfA13 GLN 106 HE22 0.00 0.02 -0.02 -0.04 7.69 7.66 1zxfA13 LYS 107 H 0.00 0.27 -0.50 -0.55 8.42 7.63 1zxfA13 LYS 107 HA -0.00 -0.01 0.18 -0.75 4.32 3.73 1zxfA13 LYS 107 HB2 -0.00 0.20 -0.13 -0.04 1.87 1.89 1zxfA13 LYS 107 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1zxfA13 LYS 107 HG2 -0.00 -0.07 -0.24 -0.04 1.46 1.11 1zxfA13 LYS 107 HG3 -0.00 0.05 -0.10 -0.04 1.46 1.37 1zxfA13 LYS 107 HD2 -0.00 0.06 -0.03 -0.04 1.69 1.67 1zxfA13 LYS 107 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.56 1zxfA13 LYS 107 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1zxfA13 LYS 107 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1zxfA13 LYS 108 H 0.01 0.39 -0.11 -0.55 8.42 8.14 1zxfA13 LYS 108 HA 0.00 0.37 1.04 -0.75 4.32 4.99 1zxfA13 LYS 108 HB2 0.01 0.19 -0.21 -0.04 1.87 1.82 1zxfA13 LYS 108 HB3 0.01 -0.16 -0.08 -0.04 1.79 1.52 1zxfA13 LYS 108 HG2 0.03 -0.07 -0.07 -0.04 1.46 1.30 1zxfA13 LYS 108 HG3 0.01 0.11 -0.01 -0.04 1.46 1.53 1zxfA13 LYS 108 HD2 0.02 -0.08 -0.10 -0.04 1.69 1.49 1zxfA13 LYS 108 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.57 1zxfA13 LYS 108 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 1zxfA13 LYS 108 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 1zxfA13 THR 109 H 0.03 0.56 0.21 -0.55 8.28 8.53 1zxfA13 THR 109 HA 0.06 0.27 0.51 -0.75 4.39 4.47 1zxfA13 THR 109 HB 0.02 -0.04 -0.25 -0.04 4.32 4.01 1zxfA13 THR 109 HG23 0.17 0.03 -0.41 -0.04 1.22 0.97 1zxfA13 ARG 110 H 0.08 0.48 0.24 -0.55 8.46 8.71 1zxfA13 ARG 110 HA 0.08 0.25 1.15 -0.75 4.34 5.06 1zxfA13 ARG 110 HB2 0.04 -0.03 0.06 -0.04 1.90 1.93 1zxfA13 ARG 110 HB3 0.04 -0.01 0.18 -0.04 1.80 1.97 1zxfA13 ARG 110 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.56 1zxfA13 ARG 110 HG3 0.01 0.02 -0.32 -0.04 1.67 1.34 1zxfA13 ARG 110 HD2 0.03 0.15 -0.14 -0.04 3.22 3.21 1zxfA13 ARG 110 HD3 0.03 -0.05 -0.09 -0.04 3.22 3.07 1zxfA13 VAL 111 H 0.06 0.87 0.43 -0.55 8.24 9.05 1zxfA13 VAL 111 HA -0.10 0.62 1.25 -0.75 4.13 5.14 1zxfA13 VAL 111 HB 0.04 -0.05 -0.13 -0.04 2.12 1.93 1zxfA13 VAL 111 HG13 -0.11 0.03 0.02 -0.04 0.97 0.87 1zxfA13 VAL 111 HG23 -0.76 -0.01 -0.36 -0.04 0.95 -0.22 1zxfA13 ASP 112 H -0.17 0.52 0.32 -0.55 8.40 8.52 1zxfA13 ASP 112 HA -0.17 0.52 1.05 -0.75 4.63 5.28 1zxfA13 ASP 112 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 1zxfA13 ASP 112 HB3 -0.04 -0.01 -0.03 -0.04 2.70 2.58 1zxfA13 VAL 113 H -0.10 0.73 0.35 -0.55 8.24 8.67 1zxfA13 VAL 113 HA 0.04 0.37 1.02 -0.75 4.13 4.80 1zxfA13 VAL 113 HB 0.30 -0.11 0.23 -0.04 2.12 2.49 1zxfA13 VAL 113 HG13 0.22 0.00 -0.29 -0.04 0.97 0.87 1zxfA13 VAL 113 HG23 0.36 0.01 -0.16 -0.04 0.95 1.12 1zxfA13 GLU 114 H 0.07 0.59 0.33 -0.55 8.60 9.04 1zxfA13 GLU 114 HA 0.11 0.18 0.96 -0.75 4.29 4.79 1zxfA13 GLU 114 HB2 -0.03 0.05 0.07 -0.04 2.09 2.13 1zxfA13 GLU 114 HB3 0.02 -0.02 0.27 -0.04 1.99 2.21 1zxfA13 GLU 114 HG2 0.01 -0.08 -0.20 -0.04 2.34 2.03 1zxfA13 GLU 114 HG3 -0.11 0.03 -0.03 -0.04 2.34 2.18 1zxfA13 HIS 115 H 0.25 0.60 0.22 -0.55 8.41 8.93 1zxfA13 HIS 115 HA 0.12 0.29 1.07 -0.75 4.63 5.36 1zxfA13 HIS 115 HB2 0.01 -0.02 -0.10 -0.04 3.26 3.11 1zxfA13 HIS 115 HB3 -0.08 0.08 0.22 -0.04 3.20 3.38 1zxfA13 HIS 115 HD2 0.25 0.08 -0.29 -0.04 6.97 6.97 1zxfA13 HIS 115 HE1 -0.09 -0.10 -0.00 -0.04 7.75 7.51 1zxfA13 THR 116 H 0.00 0.32 -0.05 -0.55 8.28 8.00 1zxfA13 THR 116 HA 0.09 -0.02 0.77 -0.75 4.39 4.48 1zxfA13 THR 116 HB 0.22 -0.01 0.01 -0.04 4.32 4.50 1zxfA13 THR 116 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 1zxfA13 HIS 117 H 0.02 -0.13 0.02 -0.55 8.41 7.77 1zxfA13 HIS 117 HA -0.04 0.30 0.71 -0.75 4.63 4.85 1zxfA13 HIS 117 HB2 -0.08 0.14 -0.27 -0.04 3.26 3.01 1zxfA13 HIS 117 HB3 -0.04 -0.39 0.21 -0.04 3.20 2.94 1zxfA13 HIS 117 HD2 0.01 -0.04 -0.18 -0.04 6.97 6.72 1zxfA13 HIS 117 HE1 -0.02 0.05 0.00 -0.04 7.75 7.74 1zxfA13 PHE 118 H 0.22 0.09 0.21 -0.55 8.34 8.31 1zxfA13 PHE 118 HA 0.15 0.24 0.54 -0.75 4.62 4.80 1zxfA13 PHE 118 HB2 0.08 -0.41 0.28 -0.04 3.15 3.06 1zxfA13 PHE 118 HB3 0.12 0.06 0.15 -0.04 3.06 3.35 1zxfA13 PHE 118 HD2 0.16 -0.10 -0.12 -0.04 7.28 7.18 1zxfA13 PHE 118 HE2 0.04 0.08 0.05 -0.04 7.38 7.51 1zxfA13 PHE 118 HZ -0.04 0.09 0.02 -0.04 7.32 7.35 1zxfA13 ASP 119 H 0.23 -0.09 -0.04 -0.55 8.40 7.95 1zxfA13 ASP 119 HA 0.34 0.09 0.22 -0.75 4.63 4.53 1zxfA13 ASP 119 HB2 0.25 0.08 -0.00 -0.04 2.71 2.99 1zxfA13 ASP 119 HB3 0.32 0.01 0.04 -0.04 2.70 3.02 1zxfA13 ARG 120 H 0.09 -0.24 -0.15 -0.55 8.46 7.61 1zxfA13 ARG 120 HA 0.06 0.41 0.35 -0.75 4.34 4.41 1zxfA13 ARG 120 HB2 0.06 0.02 0.09 -0.04 1.90 2.02 1zxfA13 ARG 120 HB3 -0.02 -0.04 -0.14 -0.04 1.80 1.57 1zxfA13 ARG 120 HG2 -0.02 -0.06 0.00 -0.04 1.67 1.55 1zxfA13 ARG 120 HG3 0.04 0.19 0.21 -0.04 1.67 2.07 1zxfA13 ARG 120 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 1zxfA13 ARG 120 HD3 0.03 0.03 0.04 -0.04 3.22 3.28 1zxfA13 MET 121 H -0.05 0.03 -0.94 -0.55 8.47 6.96 1zxfA13 MET 121 HA -0.18 0.08 0.44 -0.75 4.52 4.10 1zxfA13 MET 121 HB2 -0.38 0.10 0.12 -0.04 2.15 1.96 1zxfA13 MET 121 HB3 -0.95 0.06 0.05 -0.04 2.03 1.15 1zxfA13 MET 121 HG2 -0.82 -0.05 0.07 -0.04 2.63 1.78 1zxfA13 MET 121 HG3 -0.63 -0.04 0.15 -0.04 2.56 2.00 1zxfA13 MET 121 HE3 -0.19 0.01 0.01 -0.04 2.10 1.89 1zxfA13 GLY 122 H 0.02 0.50 -0.51 -0.55 8.43 7.89 1zxfA13 GLY 122 HA2 0.06 0.07 0.26 -0.51 4.01 3.89 1zxfA13 GLY 122 HA3 0.01 0.07 0.12 -0.51 4.01 3.70 1zxfA13 THR 123 H 0.03 0.17 0.14 -0.55 8.28 8.07 1zxfA13 THR 123 HA 0.03 0.08 0.38 -0.75 4.39 4.12 1zxfA13 THR 123 HB 0.04 0.02 0.22 -0.04 4.32 4.57 1zxfA13 THR 123 HG23 0.02 0.03 0.07 -0.04 1.22 1.30 1zxfA13 LYS 124 H 0.10 0.22 0.26 -0.55 8.42 8.44 1zxfA13 LYS 124 HA 0.04 0.06 0.32 -0.75 4.32 3.98 1zxfA13 LYS 124 HB2 -0.01 0.06 0.13 -0.04 1.87 2.00 1zxfA13 LYS 124 HB3 -0.01 0.02 0.09 -0.04 1.79 1.84 1zxfA13 LYS 124 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1zxfA13 LYS 124 HG3 0.03 -0.05 0.12 -0.04 1.46 1.52 1zxfA13 LYS 124 HD2 0.00 0.02 0.05 -0.04 1.69 1.73 1zxfA13 LYS 124 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1zxfA13 LYS 124 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1zxfA13 LYS 124 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 1zxfA13 HIS 125 H 0.27 0.54 -0.13 -0.55 8.41 8.55 1zxfA13 HIS 125 HA 0.32 0.02 0.33 -0.75 4.63 4.55 1zxfA13 HIS 125 HB2 0.03 0.18 0.01 -0.04 3.26 3.44 1zxfA13 HIS 125 HB3 0.08 0.18 0.06 -0.04 3.20 3.48 1zxfA13 HIS 125 HD2 -0.06 -0.02 0.05 -0.04 6.97 6.89 1zxfA13 HIS 125 HE1 -0.37 -0.02 0.03 -0.04 7.75 7.34 1zxfA13 ALA 126 H 0.20 0.35 -0.26 -0.55 8.40 8.15 1zxfA13 ALA 126 HA 0.24 -0.03 0.39 -0.75 4.34 4.18 1zxfA13 ALA 126 HB3 0.10 0.09 -0.01 -0.04 1.41 1.54 1zxfA13 LYS 127 H 0.07 0.31 -0.53 -0.55 8.42 7.72 1zxfA13 LYS 127 HA -0.06 0.04 0.38 -0.75 4.32 3.92 1zxfA13 LYS 127 HB2 0.01 0.13 0.04 -0.04 1.87 2.01 1zxfA13 LYS 127 HB3 0.03 0.08 0.13 -0.04 1.79 1.99 1zxfA13 LYS 127 HG2 -0.00 0.00 -0.21 -0.04 1.46 1.21 1zxfA13 LYS 127 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.38 1zxfA13 LYS 127 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1zxfA13 LYS 127 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1zxfA13 LYS 127 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1zxfA13 LYS 127 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 1zxfA13 ARG 128 H 0.07 0.55 -0.15 -0.55 8.46 8.37 1zxfA13 ARG 128 HA 0.01 0.09 0.55 -0.75 4.34 4.24 1zxfA13 ARG 128 HB2 0.04 -0.05 0.06 -0.04 1.90 1.90 1zxfA13 ARG 128 HB3 0.04 0.02 0.10 -0.04 1.80 1.92 1zxfA13 ARG 128 HG2 0.18 0.25 0.22 -0.04 1.67 2.28 1zxfA13 ARG 128 HG3 0.06 -0.08 -0.09 -0.04 1.67 1.51 1zxfA13 ARG 128 HD2 0.07 0.13 -0.02 -0.04 3.22 3.36 1zxfA13 ARG 128 HD3 0.33 -0.09 -0.02 -0.04 3.22 3.41 1zxfA13 VAL 129 H 0.06 0.38 -0.25 -0.55 8.24 7.88 1zxfA13 VAL 129 HA -0.06 0.06 0.48 -0.75 4.13 3.86 1zxfA13 VAL 129 HB 0.16 0.08 0.09 -0.04 2.12 2.41 1zxfA13 VAL 129 HG13 -0.19 -0.04 -0.03 -0.04 0.97 0.67 1zxfA13 VAL 129 HG23 0.01 0.07 0.00 -0.04 0.95 0.99 1zxfA13 ARG 130 H -0.12 0.47 -0.31 -0.55 8.46 7.94 1zxfA13 ARG 130 HA -0.21 -0.03 0.27 -0.75 4.34 3.62 1zxfA13 ARG 130 HB2 -0.27 -0.05 0.06 -0.04 1.90 1.60 1zxfA13 ARG 130 HB3 -0.44 0.15 0.13 -0.04 1.80 1.60 1zxfA13 ARG 130 HG2 -0.10 0.38 0.10 -0.04 1.67 2.01 1zxfA13 ARG 130 HG3 -0.09 -0.05 -0.22 -0.04 1.67 1.27 1zxfA13 ARG 130 HD2 -0.13 -0.06 -0.01 -0.04 3.22 2.98 1zxfA13 ARG 130 HD3 -0.14 -0.03 0.06 -0.04 3.22 3.06 1zxfA13 ASN 131 H -0.03 0.27 -0.54 -0.55 8.53 7.69 1zxfA13 ASN 131 HA 0.00 0.06 0.31 -0.75 4.76 4.38 1zxfA13 ASN 131 HB2 0.03 0.19 0.09 -0.04 2.88 3.14 1zxfA13 ASN 131 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 1zxfA13 ASN 131 HD21 0.02 -0.03 0.07 -0.04 7.03 7.05 1zxfA13 ASN 131 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 1zxfA13 GLY 132 H 0.00 0.43 -0.55 -0.55 8.43 7.77 1zxfA13 GLY 132 HA2 0.21 0.11 0.35 -0.51 4.01 4.17 1zxfA13 GLY 132 HA3 0.28 0.01 0.28 -0.51 4.01 4.07 1zxfA13 MET 133 H -0.24 0.33 0.13 -0.55 8.47 8.14 1zxfA13 MET 133 HA 0.19 0.08 0.35 -0.75 4.52 4.39 1zxfA13 MET 133 HB2 -0.28 -0.05 0.13 -0.04 2.15 1.92 1zxfA13 MET 133 HB3 -1.40 0.01 0.06 -0.04 2.03 0.67 1zxfA13 MET 133 HG2 -0.55 0.07 0.06 -0.04 2.63 2.17 1zxfA13 MET 133 HG3 -0.30 0.05 -0.17 -0.04 2.56 2.09 1zxfA13 MET 133 HE3 -0.83 0.01 -0.06 -0.04 2.10 1.17 1zxfA13 ASP 134 H 0.01 0.21 -0.49 -0.55 8.40 7.58 1zxfA13 ASP 134 HA 0.05 0.04 0.26 -0.75 4.63 4.22 1zxfA13 ASP 134 HB2 0.01 0.17 0.14 -0.04 2.71 2.98 1zxfA13 ASP 134 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1zxfA13 LYS 135 H 0.07 0.23 -0.23 -0.55 8.42 7.94 1zxfA13 LYS 135 HA 0.04 0.17 0.62 -0.75 4.32 4.40 1zxfA13 LYS 135 HB2 0.07 0.05 0.07 -0.04 1.87 2.02 1zxfA13 LYS 135 HB3 0.05 0.02 0.19 -0.04 1.79 2.01 1zxfA13 LYS 135 HG2 0.03 -0.04 -0.09 -0.04 1.46 1.32 1zxfA13 LYS 135 HG3 0.03 0.03 0.01 -0.04 1.46 1.50 1zxfA13 LYS 135 HD2 0.02 0.05 -0.09 -0.04 1.69 1.63 1zxfA13 LYS 135 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1zxfA13 LYS 135 HE2 0.02 -0.00 0.07 -0.04 2.99 3.04 1zxfA13 LYS 135 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1zxfA13 GLY 136 H 0.12 0.34 -0.65 -0.55 8.43 7.70 1zxfA13 GLY 136 HA2 0.09 0.20 0.89 -0.51 4.01 4.68 1zxfA13 GLY 136 HA3 0.20 0.04 0.22 -0.51 4.01 3.95 1zxfA13 TRP 137 H 0.29 0.57 0.24 -0.55 7.97 8.52 1zxfA13 TRP 137 HA 0.02 0.02 0.22 -0.75 4.62 4.13 1zxfA13 TRP 137 HB2 -0.10 -0.08 0.17 -0.04 3.23 3.17 1zxfA13 TRP 137 HB3 -0.14 0.12 0.14 -0.04 3.23 3.31 1zxfA13 TRP 137 HD1 -0.20 0.05 -0.13 -0.04 7.22 6.90 1zxfA13 TRP 137 HE1 -0.15 -0.03 -0.14 -0.04 10.20 9.85 1zxfA13 TRP 137 HE3 0.21 -0.03 -0.03 -0.04 7.59 7.70 1zxfA13 TRP 137 HZ2 0.10 -0.03 -0.10 -0.04 7.44 7.37 1zxfA13 TRP 137 HZ3 0.42 0.07 -0.06 -0.04 7.13 7.52 1zxfA13 TRP 137 HH2 0.75 0.05 -0.09 -0.04 7.19 7.86 1zxfA13 PRO 138 HA -0.17 0.06 0.43 -0.51 4.44 4.25 1zxfA13 PRO 138 HB2 -0.04 0.06 -0.03 -0.04 2.28 2.23 1zxfA13 PRO 138 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1zxfA13 PRO 138 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 1zxfA13 PRO 138 HG3 0.04 0.12 0.12 -0.04 2.03 2.26 1zxfA13 PRO 138 HD2 0.13 0.05 -0.00 -0.04 3.68 3.82 1zxfA13 PRO 138 HD3 0.17 0.09 0.12 -0.04 3.65 3.99 1zxfA13 THR 139 H -0.05 0.20 -0.38 -0.55 8.28 7.50 1zxfA13 THR 139 HA -0.14 0.07 0.40 -0.75 4.39 3.97 1zxfA13 THR 139 HB -0.07 0.12 0.04 -0.04 4.32 4.37 1zxfA13 THR 139 HG23 -0.17 -0.01 -0.04 -0.04 1.22 0.96 1zxfA13 ILE 140 H -0.14 0.73 -0.06 -0.55 8.25 8.23 1zxfA13 ILE 140 HA -0.20 -0.07 0.47 -0.75 4.18 3.62 1zxfA13 ILE 140 HB -0.30 0.17 0.14 -0.04 1.89 1.85 1zxfA13 ILE 140 HG12 0.08 -0.30 0.10 -0.04 1.49 1.32 1zxfA13 ILE 140 HG13 0.06 0.33 -0.02 -0.04 1.21 1.53 1zxfA13 ILE 140 HG23 -0.30 -0.00 -0.12 -0.04 0.93 0.47 1zxfA13 ILE 140 HD13 0.36 0.01 -0.09 -0.04 0.88 1.12 1zxfA13 LEU 141 H -0.44 0.49 -0.25 -0.55 8.37 7.62 1zxfA13 LEU 141 HA -0.38 0.00 0.26 -0.75 4.35 3.49 1zxfA13 LEU 141 HB2 -0.29 0.19 0.12 -0.04 1.64 1.61 1zxfA13 LEU 141 HB3 -0.24 -0.05 0.04 -0.04 1.64 1.35 1zxfA13 LEU 141 HG -1.04 0.40 0.09 -0.04 1.64 1.04 1zxfA13 LEU 141 HD13 -0.46 -0.03 -0.03 -0.04 0.93 0.36 1zxfA13 LEU 141 HD23 -1.54 -0.03 -0.08 -0.04 0.89 -0.81 1zxfA13 GLN 142 H -0.21 0.33 -0.44 -0.55 8.47 7.61 1zxfA13 GLN 142 HA -0.06 0.08 0.65 -0.75 4.36 4.27 1zxfA13 GLN 142 HB2 -0.17 0.16 0.22 -0.04 2.15 2.32 1zxfA13 GLN 142 HB3 -0.13 -0.00 0.01 -0.04 2.02 1.85 1zxfA13 GLN 142 HG2 -0.06 0.00 0.04 -0.04 2.40 2.34 1zxfA13 GLN 142 HG3 -0.03 -0.03 0.06 -0.04 2.39 2.35 1zxfA13 GLN 142 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.85 1zxfA13 GLN 142 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 1zxfA13 SER 143 H -0.35 0.49 0.07 -0.55 8.46 8.12 1zxfA13 SER 143 HA -0.22 0.05 0.41 -0.75 4.49 3.98 1zxfA13 SER 143 HB2 -0.48 0.05 0.11 -0.04 3.95 3.58 1zxfA13 SER 143 HB3 -1.44 -0.10 -0.01 -0.04 3.93 2.34 1zxfA13 PHE 144 H -0.18 0.58 -0.36 -0.55 8.34 7.83 1zxfA13 PHE 144 HA -0.60 0.07 0.38 -0.75 4.62 3.71 1zxfA13 PHE 144 HB2 -0.75 0.05 -0.05 -0.04 3.15 2.36 1zxfA13 PHE 144 HB3 -0.37 0.07 0.12 -0.04 3.06 2.84 1zxfA13 PHE 144 HD2 -0.58 0.06 -0.11 -0.04 7.28 6.61 1zxfA13 PHE 144 HE2 0.18 -0.03 -0.14 -0.04 7.38 7.35 1zxfA13 PHE 144 HZ 0.33 0.05 -0.07 -0.04 7.32 7.59 1zxfA13 GLN 145 H -0.05 0.52 -0.12 -0.55 8.47 8.27 1zxfA13 GLN 145 HA -0.33 -0.04 0.36 -0.75 4.36 3.60 1zxfA13 GLN 145 HB2 -0.03 0.16 0.22 -0.04 2.15 2.45 1zxfA13 GLN 145 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 1zxfA13 GLN 145 HG2 -0.01 -0.05 -0.07 -0.04 2.40 2.22 1zxfA13 GLN 145 HG3 0.08 0.06 0.09 -0.04 2.39 2.58 1zxfA13 GLN 145 HE21 0.02 0.51 0.03 -0.04 6.97 7.49 1zxfA13 GLN 145 HE22 0.02 -0.06 0.02 -0.04 7.69 7.63 1zxfA13 ASP 146 H 0.02 0.47 -0.37 -0.55 8.40 7.97 1zxfA13 ASP 146 HA 0.07 0.01 0.39 -0.75 4.63 4.34 1zxfA13 ASP 146 HB2 0.28 0.07 0.07 -0.04 2.71 3.08 1zxfA13 ASP 146 HB3 0.64 0.09 0.14 -0.04 2.70 3.52 1zxfA13 LYS 147 H 0.12 0.59 -0.17 -0.55 8.42 8.41 1zxfA13 LYS 147 HA 0.10 0.05 0.40 -0.75 4.32 4.11 1zxfA13 LYS 147 HB2 0.35 -0.02 0.11 -0.04 1.87 2.27 1zxfA13 LYS 147 HB3 0.06 0.07 0.08 -0.04 1.79 1.96 1zxfA13 LYS 147 HG2 0.39 0.05 -0.25 -0.04 1.46 1.62 1zxfA13 LYS 147 HG3 0.16 -0.06 -0.20 -0.04 1.46 1.31 1zxfA13 LYS 147 HD2 0.10 -0.13 0.09 -0.04 1.69 1.71 1zxfA13 LYS 147 HD3 0.21 0.06 0.03 -0.04 1.68 1.93 1zxfA13 LYS 147 HE2 0.07 -0.06 0.01 -0.04 2.99 2.98 1zxfA13 LYS 147 HE3 0.15 0.26 0.02 -0.04 2.99 3.38 1zxfA13 ILE 148 H -0.16 0.40 -0.37 -0.55 8.25 7.57 1zxfA13 ILE 148 HA -0.08 0.10 0.40 -0.75 4.18 3.85 1zxfA13 ILE 148 HB -0.28 0.07 0.08 -0.04 1.89 1.72 1zxfA13 ILE 148 HG12 -0.27 0.02 -0.15 -0.04 1.49 1.05 1zxfA13 ILE 148 HG13 -0.65 0.35 -0.03 -0.04 1.21 0.84 1zxfA13 ILE 148 HG23 -0.13 -0.04 -0.29 -0.04 0.93 0.42 1zxfA13 ILE 148 HD13 -0.85 -0.04 -0.16 -0.04 0.88 -0.22 1zxfA13 ASP 149 H -0.06 0.51 -0.23 -0.55 8.40 8.08 1zxfA13 ASP 149 HA -0.03 0.09 0.46 -0.75 4.63 4.39 1zxfA13 ASP 149 HB2 -0.02 0.14 0.19 -0.04 2.71 2.98 1zxfA13 ASP 149 HB3 -0.01 0.11 0.09 -0.04 2.70 2.85 1zxfA13 GLU 150 H -0.01 0.29 -0.57 -0.55 8.60 7.77 1zxfA13 GLU 150 HA -0.02 0.23 -0.04 -0.75 4.29 3.70 1zxfA13 GLU 150 HB2 0.01 0.36 0.08 -0.04 2.09 2.49 1zxfA13 GLU 150 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 1zxfA13 GLU 150 HG2 -0.05 -0.33 -0.10 -0.04 2.34 1.82 1zxfA13 GLU 150 HG3 -0.01 0.25 0.02 -0.04 2.34 2.55 1zxfA13 GLU 151 H -0.01 0.25 -0.67 -0.55 8.60 7.62 1zxfA13 GLU 151 HA -0.00 0.09 0.46 -0.75 4.29 4.09 1zxfA13 GLU 151 HB2 -0.01 0.07 0.06 -0.04 2.09 2.17 1zxfA13 GLU 151 HB3 0.00 -0.09 0.13 -0.04 1.99 1.99 1zxfA13 GLU 151 HG2 0.00 0.23 0.11 -0.04 2.34 2.64 1zxfA13 GLU 151 HG3 0.02 -0.11 -0.00 -0.04 2.34 2.20 1zxfA13 GLY 152 H -0.02 0.33 -0.61 -0.55 8.43 7.59 1zxfA13 GLY 152 HA2 -0.01 0.13 1.01 -0.51 4.01 4.62 1zxfA13 GLY 152 HA3 -0.01 0.05 0.40 -0.51 4.01 3.93 1zxfA13 ALA 153 H -0.02 0.23 0.33 -0.55 8.40 8.40 1zxfA13 ALA 153 HA -0.01 0.20 1.00 -0.75 4.34 4.77 1zxfA13 ALA 153 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 1zxfA13 LYS 154 H -0.02 0.04 0.19 -0.55 8.42 8.08 1zxfA13 LYS 154 HA -0.02 0.10 0.56 -0.75 4.32 4.20 1zxfA13 LYS 154 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 1zxfA13 LYS 154 HB3 -0.02 -0.02 -0.19 -0.04 1.79 1.52 1zxfA13 LYS 154 HG2 -0.04 -0.13 0.07 -0.04 1.46 1.31 1zxfA13 LYS 154 HG3 -0.03 0.02 0.07 -0.04 1.46 1.49 1zxfA13 LYS 154 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 1zxfA13 LYS 154 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1zxfA13 LYS 154 HE2 0.02 -0.06 0.04 -0.04 2.99 2.95 1zxfA13 LYS 154 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1zxfA13 LYS 155 H -0.04 0.11 0.04 -0.55 8.42 7.98 1zxfA13 LYS 155 HA -0.04 0.15 0.10 -0.75 4.32 3.78 1zxfA13 LYS 155 HB2 -0.03 0.25 0.01 -0.04 1.87 2.06 1zxfA13 LYS 155 HB3 -0.04 -0.06 0.02 -0.04 1.79 1.67 1zxfA13 LYS 155 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 1zxfA13 LYS 155 HG3 -0.05 -0.06 0.04 -0.04 1.46 1.35 1zxfA13 LYS 155 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.59 1zxfA13 LYS 155 HD3 -0.04 -0.05 0.06 -0.04 1.68 1.60 1zxfA13 LYS 155 HE2 -0.02 0.38 0.18 -0.04 2.99 3.48 1zxfA13 LYS 155 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.87