============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 7 1.000 24.677 14.128 41.924 -99.200 -91.000 HIS 24 0.900 11.894 44.851 29.517 -99.200 -91.000 PHE 26 1.000 13.979 36.503 31.859 -99.200 -91.000 TYR 38 0.840 35.016 11.556 33.490 -99.200 -91.000 PHE 45 1.000 20.900 26.498 30.261 -99.200 -91.000 TRP 56 1.040 20.828 33.686 25.605 -99.200 -91.000 TRP6 56 1.020 19.444 32.161 26.788 -99.200 -91.000 PHE 67 1.000 24.813 17.043 37.670 -99.200 -91.000 TYR 70 0.840 33.074 19.209 46.361 -99.200 -91.000 HIS 73 0.900 42.265 15.919 48.284 -99.200 -91.000 HIS 77 0.900 35.953 19.261 53.712 -99.200 -91.000 PHE 79 1.000 24.435 21.931 51.340 -99.200 -91.000 PHE 80 1.000 27.408 22.914 46.225 -99.200 -91.000 TYR 88 0.840 21.615 22.239 46.117 -99.200 -91.000 PHE 95 1.000 23.981 43.339 45.917 -99.200 -91.000 PHE 96 1.000 24.182 41.607 36.833 -99.200 -91.000 TYR 102 0.840 20.007 39.303 36.636 -99.200 -91.000 PHE 110 1.000 19.324 13.102 41.361 -99.200 -91.000 PHE 126 1.000 19.632 44.644 36.246 -99.200 -91.000 HIS 135 0.900 20.058 42.342 25.187 -99.200 -91.000 TYR 139 0.840 26.645 33.301 23.358 -99.200 -91.000 TYR 141 0.840 30.251 32.880 32.838 -99.200 -91.000 HIS 144 0.900 33.129 31.670 37.809 -99.200 -91.000 TYR 147 0.840 37.226 32.242 46.522 -99.200 -91.000 PHE 161 1.000 29.874 32.896 42.382 -99.200 -91.000 HIS 165 0.900 28.549 38.556 33.269 -99.200 -91.000 HIS 177 0.900 27.197 35.963 40.661 -99.200 -91.000 TYR 178 0.840 27.658 39.539 48.551 -99.200 -91.000 HIS 195 0.900 34.710 23.505 49.721 -99.200 -91.000 TYR 196 0.840 39.982 27.236 45.000 -99.200 -91.000 HIS 213 0.900 20.487 28.882 20.198 -99.200 -91.000 PHE 219 1.000 34.849 20.301 30.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z1pA1 SER 2 HA -0.02 -0.01 0.11 -0.75 4.49 3.82 1z1pA1 SER 2 HB2 -0.03 -0.11 0.12 -0.04 3.95 3.89 1z1pA1 SER 2 HB3 -0.03 0.03 0.03 -0.04 3.93 3.92 1z1pA1 LYS 3 H -0.02 0.10 0.07 -0.55 8.42 8.02 1z1pA1 LYS 3 HA -0.03 0.04 0.36 -0.75 4.32 3.93 1z1pA1 LYS 3 HB2 -0.02 -0.02 0.19 -0.04 1.87 1.97 1z1pA1 LYS 3 HB3 -0.02 -0.04 0.26 -0.04 1.79 1.95 1z1pA1 LYS 3 HG2 -0.03 0.16 0.03 -0.04 1.46 1.58 1z1pA1 LYS 3 HG3 -0.03 -0.07 0.06 -0.04 1.46 1.38 1z1pA1 LYS 3 HD2 -0.02 -0.08 0.06 -0.04 1.69 1.61 1z1pA1 LYS 3 HD3 -0.02 -0.06 0.08 -0.04 1.68 1.65 1z1pA1 LYS 3 HE2 -0.01 0.24 -0.00 -0.04 2.99 3.17 1z1pA1 LYS 3 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.93 1z1pA1 GLY 4 H -0.01 0.20 0.08 -0.55 8.43 8.17 1z1pA1 GLY 4 HA2 0.04 -0.01 0.25 -0.51 4.01 3.78 1z1pA1 GLY 4 HA3 0.08 0.46 0.33 -0.51 4.01 4.38 1z1pA1 GLU 5 H 0.03 0.07 -0.48 -0.55 8.60 7.67 1z1pA1 GLU 5 HA 0.15 -0.01 0.30 -0.75 4.29 3.98 1z1pA1 GLU 5 HB2 -0.01 -0.08 -0.03 -0.04 2.09 1.93 1z1pA1 GLU 5 HB3 0.01 0.30 -0.05 -0.04 1.99 2.21 1z1pA1 GLU 5 HG2 0.03 -0.03 -0.10 -0.04 2.34 2.20 1z1pA1 GLU 5 HG3 0.00 -0.05 0.01 -0.04 2.34 2.26 1z1pA1 GLU 6 H 0.02 0.64 -0.21 -0.55 8.60 8.51 1z1pA1 GLU 6 HA 0.02 0.00 0.47 -0.75 4.29 4.03 1z1pA1 GLU 6 HB2 -0.04 0.09 0.07 -0.04 2.09 2.17 1z1pA1 GLU 6 HB3 -0.03 -0.11 0.11 -0.04 1.99 1.91 1z1pA1 GLU 6 HG2 -0.01 0.61 0.14 -0.04 2.34 3.03 1z1pA1 GLU 6 HG3 -0.02 -0.13 0.02 -0.04 2.34 2.17 1z1pA1 LEU 7 H -0.03 0.58 -0.26 -0.55 8.37 8.12 1z1pA1 LEU 7 HA -0.25 0.03 0.49 -0.75 4.35 3.88 1z1pA1 LEU 7 HB2 -0.37 0.22 0.09 -0.04 1.64 1.54 1z1pA1 LEU 7 HB3 -0.84 -0.05 0.09 -0.04 1.64 0.80 1z1pA1 LEU 7 HG -0.21 0.06 -0.01 -0.04 1.64 1.44 1z1pA1 LEU 7 HD13 -0.46 -0.02 -0.07 -0.04 0.93 0.34 1z1pA1 LEU 7 HD23 -0.46 -0.01 -0.02 -0.04 0.89 0.36 1z1pA1 PHE 8 H 0.13 0.38 -0.46 -0.55 8.34 7.84 1z1pA1 PHE 8 HA 0.13 0.21 0.86 -0.75 4.62 5.06 1z1pA1 PHE 8 HB2 0.01 0.11 0.06 -0.04 3.15 3.29 1z1pA1 PHE 8 HB3 0.05 -0.12 0.16 -0.04 3.06 3.10 1z1pA1 PHE 8 HD2 -0.11 0.03 -0.09 -0.04 7.28 7.07 1z1pA1 PHE 8 HE2 -0.56 -0.03 -0.14 -0.04 7.38 6.61 1z1pA1 PHE 8 HZ -0.10 -0.06 -0.16 -0.04 7.32 6.96 1z1pA1 THR 9 H 0.05 0.31 -0.17 -0.55 8.28 7.92 1z1pA1 THR 9 HA 0.07 0.05 0.38 -0.75 4.39 4.13 1z1pA1 THR 9 HB 0.03 -0.06 0.08 -0.04 4.32 4.32 1z1pA1 THR 9 HG23 0.03 0.01 0.07 -0.04 1.22 1.29 1z1pA1 GLY 10 H 0.07 0.12 -0.36 -0.55 8.43 7.71 1z1pA1 GLY 10 HA2 0.08 0.18 0.91 -0.51 4.01 4.66 1z1pA1 GLY 10 HA3 0.06 -0.01 0.31 -0.51 4.01 3.86 1z1pA1 VAL 11 H 0.07 0.08 0.15 -0.55 8.24 7.99 1z1pA1 VAL 11 HA 0.11 0.21 0.71 -0.75 4.13 4.41 1z1pA1 VAL 11 HB 0.05 -0.04 0.15 -0.04 2.12 2.23 1z1pA1 VAL 11 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 1z1pA1 VAL 11 HG23 0.08 -0.01 -0.01 -0.04 0.95 0.97 1z1pA1 VAL 12 H 0.12 0.68 0.45 -0.55 8.24 8.94 1z1pA1 VAL 12 HA 0.11 0.22 1.00 -0.75 4.13 4.71 1z1pA1 VAL 12 HB 0.53 -0.10 0.18 -0.04 2.12 2.69 1z1pA1 VAL 12 HG13 0.22 0.07 0.03 -0.04 0.97 1.25 1z1pA1 VAL 12 HG23 0.14 0.04 -0.05 -0.04 0.95 1.05 1z1pA1 PRO 13 HA -0.04 0.19 0.82 -0.51 4.44 4.90 1z1pA1 PRO 13 HB2 -0.00 0.02 0.08 -0.04 2.28 2.33 1z1pA1 PRO 13 HB3 -0.00 -0.01 0.15 -0.04 2.02 2.11 1z1pA1 PRO 13 HG2 0.05 -0.05 0.09 -0.04 2.03 2.07 1z1pA1 PRO 13 HG3 0.03 -0.02 0.04 -0.04 2.03 2.04 1z1pA1 PRO 13 HD2 0.10 0.32 0.38 -0.04 3.68 4.44 1z1pA1 PRO 13 HD3 0.05 0.12 0.24 -0.04 3.65 4.01 1z1pA1 ILE 14 H -0.07 0.71 0.37 -0.55 8.25 8.71 1z1pA1 ILE 14 HA -0.01 0.36 1.11 -0.75 4.18 4.89 1z1pA1 ILE 14 HB -0.12 -0.14 -0.22 -0.04 1.89 1.37 1z1pA1 ILE 14 HG12 0.03 0.05 -0.16 -0.04 1.49 1.36 1z1pA1 ILE 14 HG13 -0.21 0.03 -0.37 -0.04 1.21 0.62 1z1pA1 ILE 14 HG23 0.02 0.01 -0.29 -0.04 0.93 0.63 1z1pA1 ILE 14 HD13 -0.68 -0.01 -0.32 -0.04 0.88 -0.17 1z1pA1 LEU 15 H -0.00 0.65 0.35 -0.55 8.37 8.83 1z1pA1 LEU 15 HA -0.02 0.27 1.03 -0.75 4.35 4.87 1z1pA1 LEU 15 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 1z1pA1 LEU 15 HB3 0.01 -0.00 0.05 -0.04 1.64 1.66 1z1pA1 LEU 15 HG -0.01 -0.04 -0.27 -0.04 1.64 1.28 1z1pA1 LEU 15 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 1z1pA1 LEU 15 HD23 -0.01 0.02 0.11 -0.04 0.89 0.96 1z1pA1 VAL 16 H 0.05 0.57 0.33 -0.55 8.24 8.64 1z1pA1 VAL 16 HA 0.09 0.30 1.09 -0.75 4.13 4.85 1z1pA1 VAL 16 HB 0.33 -0.17 0.04 -0.04 2.12 2.28 1z1pA1 VAL 16 HG13 0.20 0.02 -0.12 -0.04 0.97 1.03 1z1pA1 VAL 16 HG23 0.19 0.01 -0.28 -0.04 0.95 0.84 1z1pA1 GLU 17 H 0.07 0.67 0.38 -0.55 8.60 9.18 1z1pA1 GLU 17 HA 0.09 0.20 1.10 -0.75 4.29 4.92 1z1pA1 GLU 17 HB2 0.03 -0.02 0.20 -0.04 2.09 2.26 1z1pA1 GLU 17 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 1z1pA1 GLU 17 HG2 0.04 -0.05 -0.32 -0.04 2.34 1.97 1z1pA1 GLU 17 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 1z1pA1 LEU 18 H 0.07 0.63 0.39 -0.55 8.37 8.91 1z1pA1 LEU 18 HA -0.00 0.38 1.10 -0.75 4.35 5.08 1z1pA1 LEU 18 HB2 0.04 0.06 -0.17 -0.04 1.64 1.53 1z1pA1 LEU 18 HB3 0.06 -0.06 0.02 -0.04 1.64 1.62 1z1pA1 LEU 18 HG -0.07 0.07 -0.27 -0.04 1.64 1.33 1z1pA1 LEU 18 HD13 0.03 -0.01 -0.27 -0.04 0.93 0.64 1z1pA1 LEU 18 HD23 -0.18 -0.03 -0.69 -0.04 0.89 -0.06 1z1pA1 ASP 19 H -0.10 0.60 0.40 -0.55 8.40 8.75 1z1pA1 ASP 19 HA -0.21 0.18 1.07 -0.75 4.63 4.91 1z1pA1 ASP 19 HB2 -0.10 -0.00 0.25 -0.04 2.71 2.83 1z1pA1 ASP 19 HB3 -0.14 0.02 0.11 -0.04 2.70 2.65 1z1pA1 GLY 20 H -0.79 0.81 0.39 -0.55 8.43 8.29 1z1pA1 GLY 20 HA2 -0.40 0.31 1.12 -0.51 4.01 4.54 1z1pA1 GLY 20 HA3 -1.22 -0.05 0.24 -0.51 4.01 2.47 1z1pA1 ASP 21 H -0.17 0.42 0.17 -0.55 8.40 8.28 1z1pA1 ASP 21 HA -0.01 0.30 0.60 -0.75 4.63 4.76 1z1pA1 ASP 21 HB2 -0.07 0.08 -0.05 -0.04 2.71 2.62 1z1pA1 ASP 21 HB3 -0.05 -0.01 0.21 -0.04 2.70 2.81 1z1pA1 VAL 22 H 0.18 0.75 0.11 -0.55 8.24 8.73 1z1pA1 VAL 22 HA 0.11 0.13 1.03 -0.75 4.13 4.64 1z1pA1 VAL 22 HB -0.00 0.09 0.03 -0.04 2.12 2.20 1z1pA1 VAL 22 HG13 -0.28 -0.01 -0.17 -0.04 0.97 0.46 1z1pA1 VAL 22 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.66 1z1pA1 ASN 23 H 0.15 0.69 0.21 -0.55 8.53 9.03 1z1pA1 ASN 23 HA 0.09 -0.00 0.39 -0.75 4.76 4.49 1z1pA1 ASN 23 HB2 0.20 0.11 -0.27 -0.04 2.88 2.87 1z1pA1 ASN 23 HB3 0.12 0.05 0.25 -0.04 2.79 3.17 1z1pA1 ASN 23 HD21 0.16 0.27 0.09 -0.04 7.03 7.51 1z1pA1 ASN 23 HD22 0.13 0.03 0.01 -0.04 7.74 7.87 1z1pA1 GLY 24 H 0.03 0.07 -0.42 -0.55 8.43 7.56 1z1pA1 GLY 24 HA2 -0.04 -0.01 0.25 -0.51 4.01 3.70 1z1pA1 GLY 24 HA3 -0.11 0.15 0.54 -0.51 4.01 4.08 1z1pA1 HIS 25 H 0.03 0.64 -0.46 -0.55 8.41 8.08 1z1pA1 HIS 25 HA 0.03 0.08 0.60 -0.75 4.63 4.58 1z1pA1 HIS 25 HB2 -0.00 -0.01 0.18 -0.04 3.26 3.40 1z1pA1 HIS 25 HB3 -0.00 0.02 0.02 -0.04 3.20 3.20 1z1pA1 HIS 25 HD2 -0.03 0.03 0.03 -0.04 6.97 6.95 1z1pA1 HIS 25 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 1z1pA1 LYS 26 H 0.07 0.20 0.23 -0.55 8.42 8.37 1z1pA1 LYS 26 HA 0.02 0.27 0.94 -0.75 4.32 4.79 1z1pA1 LYS 26 HB2 0.01 -0.02 0.16 -0.04 1.87 1.98 1z1pA1 LYS 26 HB3 -0.03 0.02 0.07 -0.04 1.79 1.81 1z1pA1 LYS 26 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.36 1z1pA1 LYS 26 HG3 -0.01 0.13 -0.04 -0.04 1.46 1.49 1z1pA1 LYS 26 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 1z1pA1 LYS 26 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 1z1pA1 LYS 26 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1z1pA1 LYS 26 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1z1pA1 PHE 27 H -0.33 0.61 0.39 -0.55 8.34 8.46 1z1pA1 PHE 27 HA -0.03 0.13 0.66 -0.75 4.62 4.63 1z1pA1 PHE 27 HB2 -0.08 -0.04 0.03 -0.04 3.15 3.01 1z1pA1 PHE 27 HB3 -0.06 0.15 -0.29 -0.04 3.06 2.81 1z1pA1 PHE 27 HD2 -0.10 0.09 -0.40 -0.04 7.28 6.83 1z1pA1 PHE 27 HE2 -0.18 -0.02 -0.28 -0.04 7.38 6.86 1z1pA1 PHE 27 HZ -0.28 -0.01 -0.24 -0.04 7.32 6.75 1z1pA1 SER 28 H 0.16 0.18 0.24 -0.55 8.46 8.49 1z1pA1 SER 28 HA -0.09 0.31 0.97 -0.75 4.49 4.93 1z1pA1 SER 28 HB2 0.04 -0.11 0.04 -0.04 3.95 3.88 1z1pA1 SER 28 HB3 0.02 0.10 0.12 -0.04 3.93 4.13 1z1pA1 VAL 29 H 0.08 0.65 0.36 -0.55 8.24 8.78 1z1pA1 VAL 29 HA 0.24 0.24 1.10 -0.75 4.13 4.96 1z1pA1 VAL 29 HB 0.21 -0.03 -0.02 -0.04 2.12 2.23 1z1pA1 VAL 29 HG13 0.52 0.01 -0.29 -0.04 0.97 1.17 1z1pA1 VAL 29 HG23 0.18 -0.02 -0.30 -0.04 0.95 0.77 1z1pA1 SER 30 H 0.23 0.56 0.42 -0.55 8.46 9.12 1z1pA1 SER 30 HA 0.13 0.30 1.12 -0.75 4.49 5.28 1z1pA1 SER 30 HB2 0.08 0.00 0.08 -0.04 3.95 4.07 1z1pA1 SER 30 HB3 0.10 0.00 0.19 -0.04 3.93 4.17 1z1pA1 GLY 31 H 0.11 0.77 0.50 -0.55 8.43 9.27 1z1pA1 GLY 31 HA2 -0.14 0.32 1.22 -0.51 4.01 4.91 1z1pA1 GLY 31 HA3 -0.14 -0.02 0.33 -0.51 4.01 3.67 1z1pA1 GLU 32 H -0.32 0.53 0.43 -0.55 8.60 8.70 1z1pA1 GLU 32 HA -0.10 0.34 1.02 -0.75 4.29 4.79 1z1pA1 GLU 32 HB2 -0.11 -0.06 0.11 -0.04 2.09 1.99 1z1pA1 GLU 32 HB3 -0.08 0.02 0.15 -0.04 1.99 2.03 1z1pA1 GLU 32 HG2 -0.04 0.08 0.08 -0.04 2.34 2.42 1z1pA1 GLU 32 HG3 -0.05 -0.08 -0.39 -0.04 2.34 1.77 1z1pA1 GLY 33 H -0.11 0.54 0.44 -0.55 8.43 8.75 1z1pA1 GLY 33 HA2 -0.13 -0.02 0.47 -0.51 4.01 3.82 1z1pA1 GLY 33 HA3 -0.18 0.23 0.84 -0.51 4.01 4.39 1z1pA1 GLU 34 H -0.16 0.63 0.45 -0.55 8.60 8.97 1z1pA1 GLU 34 HA -0.16 0.22 0.93 -0.75 4.29 4.53 1z1pA1 GLU 34 HB2 -0.07 0.03 -0.02 -0.04 2.09 2.00 1z1pA1 GLU 34 HB3 -0.07 0.00 -0.15 -0.04 1.99 1.73 1z1pA1 GLU 34 HG2 -0.09 -0.02 0.06 -0.04 2.34 2.24 1z1pA1 GLU 34 HG3 -0.08 -0.00 -0.20 -0.04 2.34 2.02 1z1pA1 GLY 35 H -0.30 0.67 0.40 -0.55 8.43 8.65 1z1pA1 GLY 35 HA2 -0.37 0.31 1.06 -0.51 4.01 4.49 1z1pA1 GLY 35 HA3 -1.44 0.02 0.33 -0.51 4.01 2.41 1z1pA1 ASP 36 H 0.02 0.77 0.18 -0.55 8.40 8.82 1z1pA1 ASP 36 HA 0.20 0.30 0.79 -0.75 4.63 5.16 1z1pA1 ASP 36 HB2 0.11 0.00 -0.16 -0.04 2.71 2.62 1z1pA1 ASP 36 HB3 0.22 -0.03 0.17 -0.04 2.70 3.02 1z1pA1 ALA 37 H 0.40 0.35 0.06 -0.55 8.40 8.67 1z1pA1 ALA 37 HA 0.20 0.23 0.41 -0.75 4.34 4.43 1z1pA1 ALA 37 HB3 0.16 0.08 0.07 -0.04 1.41 1.68 1z1pA1 THR 38 H 0.02 0.19 -0.25 -0.55 8.28 7.69 1z1pA1 THR 38 HA -0.14 0.05 0.38 -0.75 4.39 3.92 1z1pA1 THR 38 HB -0.58 -0.06 -0.02 -0.04 4.32 3.63 1z1pA1 THR 38 HG23 -0.62 -0.02 -0.02 -0.04 1.22 0.53 1z1pA1 TYR 39 H 0.01 0.38 -0.38 -0.55 8.29 7.74 1z1pA1 TYR 39 HA 0.08 0.21 0.94 -0.75 4.56 5.04 1z1pA1 TYR 39 HB2 0.14 0.01 0.06 -0.04 3.06 3.22 1z1pA1 TYR 39 HB3 0.12 -0.03 0.14 -0.04 2.98 3.17 1z1pA1 TYR 39 HD2 0.06 0.02 -0.03 -0.04 7.15 7.15 1z1pA1 TYR 39 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1z1pA1 GLY 40 H 0.11 0.38 -0.12 -0.55 8.43 8.25 1z1pA1 GLY 40 HA2 0.12 0.33 0.43 -0.51 4.01 4.38 1z1pA1 GLY 40 HA3 0.12 0.06 0.57 -0.51 4.01 4.26 1z1pA1 LYS 41 H 0.18 0.34 -0.20 -0.55 8.42 8.19 1z1pA1 LYS 41 HA -0.13 0.40 1.17 -0.75 4.32 5.01 1z1pA1 LYS 41 HB2 0.41 0.09 -0.08 -0.04 1.87 2.24 1z1pA1 LYS 41 HB3 0.19 -0.09 0.07 -0.04 1.79 1.91 1z1pA1 LYS 41 HG2 -0.12 -0.04 -0.37 -0.04 1.46 0.90 1z1pA1 LYS 41 HG3 -0.47 0.05 -0.03 -0.04 1.46 0.97 1z1pA1 LYS 41 HD2 0.35 0.01 -0.05 -0.04 1.69 1.96 1z1pA1 LYS 41 HD3 0.10 -0.05 -0.08 -0.04 1.68 1.61 1z1pA1 LYS 41 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.82 1z1pA1 LYS 41 HE3 0.12 0.01 -0.07 -0.04 2.99 3.01 1z1pA1 LEU 42 H -0.34 0.73 0.41 -0.55 8.37 8.62 1z1pA1 LEU 42 HA -0.22 0.24 1.10 -0.75 4.35 4.71 1z1pA1 LEU 42 HB2 -0.15 -0.06 0.01 -0.04 1.64 1.40 1z1pA1 LEU 42 HB3 -0.15 0.01 -0.15 -0.04 1.64 1.31 1z1pA1 LEU 42 HG -0.06 -0.01 -0.47 -0.04 1.64 1.06 1z1pA1 LEU 42 HD13 -0.00 0.00 -0.30 -0.04 0.93 0.59 1z1pA1 LEU 42 HD23 -0.30 0.01 -0.15 -0.04 0.89 0.41 1z1pA1 THR 43 H -0.18 0.65 0.32 -0.55 8.28 8.52 1z1pA1 THR 43 HA -0.14 0.32 1.07 -0.75 4.39 4.88 1z1pA1 THR 43 HB -0.10 -0.00 0.08 -0.04 4.32 4.26 1z1pA1 THR 43 HG23 -0.12 -0.02 -0.13 -0.04 1.22 0.91 1z1pA1 LEU 44 H -0.13 0.67 0.37 -0.55 8.37 8.74 1z1pA1 LEU 44 HA -0.23 0.23 1.00 -0.75 4.35 4.60 1z1pA1 LEU 44 HB2 -0.23 -0.04 -0.14 -0.04 1.64 1.19 1z1pA1 LEU 44 HB3 -0.74 -0.00 -0.10 -0.04 1.64 0.76 1z1pA1 LEU 44 HG -0.20 0.04 -0.25 -0.04 1.64 1.19 1z1pA1 LEU 44 HD13 -0.06 -0.03 -0.40 -0.04 0.93 0.40 1z1pA1 LEU 44 HD23 -0.14 -0.00 -0.37 -0.04 0.89 0.33 1z1pA1 LYS 45 H -0.38 0.65 0.42 -0.55 8.42 8.56 1z1pA1 LYS 45 HA -0.18 0.22 1.09 -0.75 4.32 4.69 1z1pA1 LYS 45 HB2 -0.11 -0.03 0.03 -0.04 1.87 1.71 1z1pA1 LYS 45 HB3 -0.15 0.01 0.18 -0.04 1.79 1.78 1z1pA1 LYS 45 HG2 -0.07 0.03 -0.28 -0.04 1.46 1.10 1z1pA1 LYS 45 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.35 1z1pA1 LYS 45 HD2 -0.08 -0.03 -0.04 -0.04 1.69 1.50 1z1pA1 LYS 45 HD3 -0.09 -0.00 -0.05 -0.04 1.68 1.50 1z1pA1 LYS 45 HE2 -0.12 0.04 -0.11 -0.04 2.99 2.76 1z1pA1 LYS 45 HE3 -0.24 -0.04 -0.05 -0.04 2.99 2.61 1z1pA1 PHE 46 H -0.07 0.78 0.41 -0.55 8.34 8.90 1z1pA1 PHE 46 HA 0.03 0.28 1.11 -0.75 4.62 5.29 1z1pA1 PHE 46 HB2 -0.33 -0.06 0.05 -0.04 3.15 2.77 1z1pA1 PHE 46 HB3 0.24 -0.01 -0.10 -0.04 3.06 3.15 1z1pA1 PHE 46 HD2 0.00 0.05 -0.22 -0.04 7.28 7.08 1z1pA1 PHE 46 HE2 0.01 0.04 -0.22 -0.04 7.38 7.17 1z1pA1 PHE 46 HZ 0.01 0.09 -0.23 -0.04 7.32 7.14 1z1pA1 ILE 47 H 0.28 0.67 0.40 -0.55 8.25 9.05 1z1pA1 ILE 47 HA 0.28 0.24 1.06 -0.75 4.18 5.01 1z1pA1 ILE 47 HB 0.12 0.00 0.11 -0.04 1.89 2.08 1z1pA1 ILE 47 HG12 0.02 -0.03 -0.09 -0.04 1.49 1.35 1z1pA1 ILE 47 HG13 0.08 0.05 -0.10 -0.04 1.21 1.20 1z1pA1 ILE 47 HG23 0.13 -0.01 -0.25 -0.04 0.93 0.76 1z1pA1 ILE 47 HD13 0.00 -0.06 -0.58 -0.04 0.88 0.20 1z1pA1 CYS 48 H 0.47 0.69 0.29 -0.55 8.50 9.40 1z1pA1 CYS 48 HA 0.25 0.17 0.91 -0.75 4.58 5.16 1z1pA1 CYS 48 HB2 0.12 -0.06 0.09 -0.04 2.97 3.07 1z1pA1 CYS 48 HB3 0.19 0.16 0.33 -0.04 2.97 3.61 1z1pA1 THR 49 H 0.15 0.33 0.16 -0.55 8.28 8.37 1z1pA1 THR 49 HA 0.09 0.15 0.60 -0.75 4.39 4.47 1z1pA1 THR 49 HB 0.06 0.01 0.11 -0.04 4.32 4.46 1z1pA1 THR 49 HG23 0.09 0.02 -0.02 -0.04 1.22 1.27 1z1pA1 THR 50 H 0.10 0.12 -0.17 -0.55 8.28 7.78 1z1pA1 THR 50 HA 0.05 0.22 0.86 -0.75 4.39 4.76 1z1pA1 THR 50 HB 0.06 0.08 0.15 -0.04 4.32 4.57 1z1pA1 THR 50 HG23 0.05 -0.00 -0.05 -0.04 1.22 1.17 1z1pA1 GLY 51 H 0.07 0.24 -0.28 -0.55 8.43 7.92 1z1pA1 GLY 51 HA2 0.04 0.02 0.26 -0.51 4.01 3.82 1z1pA1 GLY 51 HA3 0.03 0.19 0.97 -0.51 4.01 4.69 1z1pA1 LYS 52 H 0.00 0.17 0.11 -0.55 8.42 8.15 1z1pA1 LYS 52 HA -0.01 0.05 0.69 -0.75 4.32 4.29 1z1pA1 LYS 52 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.87 1z1pA1 LYS 52 HB3 -0.04 -0.00 0.11 -0.04 1.79 1.81 1z1pA1 LYS 52 HG2 -0.12 0.16 -0.43 -0.04 1.46 1.03 1z1pA1 LYS 52 HG3 -0.10 -0.03 0.00 -0.04 1.46 1.29 1z1pA1 LYS 52 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.51 1z1pA1 LYS 52 HD3 -0.08 -0.03 -0.06 -0.04 1.68 1.47 1z1pA1 LYS 52 HE2 -0.28 -0.01 -0.04 -0.04 2.99 2.62 1z1pA1 LYS 52 HE3 -0.16 -0.03 -0.04 -0.04 2.99 2.72 1z1pA1 LEU 53 H -0.13 0.09 0.16 -0.55 8.37 7.95 1z1pA1 LEU 53 HA -0.41 0.07 0.45 -0.75 4.35 3.70 1z1pA1 LEU 53 HB2 -0.68 -0.03 0.08 -0.04 1.64 0.96 1z1pA1 LEU 53 HB3 -0.63 0.05 0.09 -0.04 1.64 1.11 1z1pA1 LEU 53 HG -0.90 -0.11 -0.16 -0.04 1.64 0.43 1z1pA1 LEU 53 HD13 -0.75 -0.00 -0.14 -0.04 0.93 -0.00 1z1pA1 LEU 53 HD23 -1.96 0.01 -0.21 -0.04 0.89 -1.31 1z1pA1 PRO 54 HA -0.16 0.16 0.45 -0.51 4.44 4.37 1z1pA1 PRO 54 HB2 -0.34 -0.01 0.03 -0.04 2.28 1.91 1z1pA1 PRO 54 HB3 -0.19 0.05 0.02 -0.04 2.02 1.85 1z1pA1 PRO 54 HG2 -0.72 -0.04 -0.15 -0.04 2.03 1.08 1z1pA1 PRO 54 HG3 -0.07 0.06 -0.22 -0.04 2.03 1.76 1z1pA1 PRO 54 HD2 -1.09 -0.01 0.07 -0.04 3.68 2.61 1z1pA1 PRO 54 HD3 -0.26 0.30 0.12 -0.04 3.65 3.77 1z1pA1 VAL 55 H -0.57 0.14 -0.40 -0.55 8.24 6.87 1z1pA1 VAL 55 HA -0.62 0.25 0.55 -0.75 4.13 3.55 1z1pA1 VAL 55 HB -0.36 -0.01 -0.07 -0.04 2.12 1.63 1z1pA1 VAL 55 HG13 -0.43 -0.03 -0.33 -0.04 0.97 0.14 1z1pA1 VAL 55 HG23 -0.50 -0.01 -0.35 -0.04 0.95 0.05 1z1pA1 PRO 56 HA -0.02 0.13 0.48 -0.51 4.44 4.51 1z1pA1 PRO 56 HB2 -0.09 -0.12 -0.01 -0.04 2.28 2.02 1z1pA1 PRO 56 HB3 0.04 0.15 0.05 -0.04 2.02 2.21 1z1pA1 PRO 56 HG2 -0.21 0.01 0.15 -0.04 2.03 1.93 1z1pA1 PRO 56 HG3 -0.29 0.12 0.10 -0.04 2.03 1.92 1z1pA1 PRO 56 HD2 -0.34 -0.02 0.13 -0.04 3.68 3.41 1z1pA1 PRO 56 HD3 -0.55 0.30 0.17 -0.04 3.65 3.52 1z1pA1 TRP 57 H 0.20 0.19 0.11 -0.55 7.97 7.92 1z1pA1 TRP 57 HA -0.00 0.05 0.22 -0.75 4.62 4.13 1z1pA1 TRP 57 HB2 0.26 0.04 0.08 -0.04 3.23 3.58 1z1pA1 TRP 57 HB3 0.14 -0.01 -0.12 -0.04 3.23 3.21 1z1pA1 TRP 57 HD1 -0.03 0.01 0.04 -0.04 7.22 7.21 1z1pA1 TRP 57 HE1 -0.05 -0.08 -0.06 -0.04 10.20 9.97 1z1pA1 TRP 57 HE3 -0.03 -0.04 -0.16 -0.04 7.59 7.31 1z1pA1 TRP 57 HZ2 0.07 0.09 -0.41 -0.04 7.44 7.14 1z1pA1 TRP 57 HZ3 0.01 0.00 -0.24 -0.04 7.13 6.86 1z1pA1 TRP 57 HH2 0.14 -0.04 -0.48 -0.04 7.19 6.77 1z1pA1 PRO 58 HA 0.25 0.05 0.31 -0.51 4.44 4.53 1z1pA1 PRO 58 HB2 0.03 -0.03 -0.05 -0.04 2.28 2.19 1z1pA1 PRO 58 HB3 0.37 0.13 0.11 -0.04 2.02 2.58 1z1pA1 PRO 58 HG2 0.17 0.32 0.11 -0.04 2.03 2.58 1z1pA1 PRO 58 HG3 0.11 0.00 0.02 -0.04 2.03 2.12 1z1pA1 PRO 58 HD2 0.15 0.05 -0.21 -0.04 3.68 3.64 1z1pA1 PRO 58 HD3 0.44 0.05 0.03 -0.04 3.65 4.13 1z1pA1 THR 59 H 0.00 0.44 -0.50 -0.55 8.28 7.67 1z1pA1 THR 59 HA 0.17 0.06 0.31 -0.75 4.39 4.18 1z1pA1 THR 59 HB 0.12 -0.06 -0.02 -0.04 4.32 4.32 1z1pA1 THR 59 HG23 -0.32 -0.02 -0.07 -0.04 1.22 0.76 1z1pA1 LEU 60 H 0.16 0.57 -0.45 -0.55 8.37 8.10 1z1pA1 LEU 60 HA 0.21 0.10 0.59 -0.75 4.35 4.50 1z1pA1 LEU 60 HB2 0.12 0.16 -0.13 -0.04 1.64 1.76 1z1pA1 LEU 60 HB3 0.04 -0.06 -0.12 -0.04 1.64 1.47 1z1pA1 LEU 60 HG -0.11 0.07 -0.29 -0.04 1.64 1.27 1z1pA1 LEU 60 HD13 -0.21 -0.01 -0.24 -0.04 0.93 0.43 1z1pA1 LEU 60 HD23 -0.01 0.00 -0.29 -0.04 0.89 0.55 1z1pA1 VAL 61 H 0.18 0.34 -0.32 -0.55 8.24 7.90 1z1pA1 VAL 61 HA -0.08 0.04 0.16 -0.75 4.13 3.50 1z1pA1 VAL 61 HB -0.07 0.09 0.00 -0.04 2.12 2.10 1z1pA1 VAL 61 HG13 -0.52 0.00 -0.33 -0.04 0.97 0.08 1z1pA1 VAL 61 HG23 -0.16 0.00 -0.14 -0.04 0.95 0.61 1z1pA1 THR 62 H 0.25 0.14 -0.31 -0.55 8.28 7.81 1z1pA1 THR 62 HA 0.14 0.10 0.15 -0.75 4.39 4.02 1z1pA1 THR 62 HB 0.37 0.02 -0.19 -0.04 4.32 4.48 1z1pA1 THR 62 HG23 0.16 -0.00 -0.15 -0.04 1.22 1.19 1z1pA1 THR 63 H 0.21 0.04 -0.53 -0.55 8.28 7.45 1z1pA1 THR 63 HA 0.16 0.04 0.24 -0.75 4.39 4.08 1z1pA1 THR 63 HB 0.11 0.08 -0.07 -0.04 4.32 4.40 1z1pA1 THR 63 HG23 0.06 -0.01 -0.28 -0.04 1.22 0.95 1z1pA1 LEU 64 H 0.02 0.55 -0.35 -0.55 8.37 8.05 1z1pA1 LEU 64 HA 0.04 0.05 0.09 -0.75 4.35 3.77 1z1pA1 LEU 64 HB2 -0.34 0.08 -0.12 -0.04 1.64 1.23 1z1pA1 LEU 64 HB3 -0.53 -0.07 -0.14 -0.04 1.64 0.86 1z1pA1 LEU 64 HG -0.08 0.09 -0.19 -0.04 1.64 1.43 1z1pA1 LEU 64 HD13 -0.57 -0.04 -0.29 -0.04 0.93 -0.00 1z1pA1 LEU 64 HD23 0.02 -0.02 -0.26 -0.04 0.89 0.59 1z1pA1 VAL 68 HA 0.17 -0.05 0.11 -0.75 4.13 3.61 1z1pA1 VAL 68 HB 0.36 -0.07 -0.03 -0.04 2.12 2.34 1z1pA1 VAL 68 HG13 0.14 0.04 0.08 -0.04 0.97 1.19 1z1pA1 VAL 68 HG23 0.19 0.01 -0.37 -0.04 0.95 0.73 1z1pA1 GLN 69 H -0.02 0.22 -0.03 -0.55 8.47 8.09 1z1pA1 GLN 69 HA -0.19 0.10 0.26 -0.75 4.36 3.78 1z1pA1 GLN 69 HB2 -1.29 -0.00 -0.06 -0.04 2.15 0.76 1z1pA1 GLN 69 HB3 -0.95 -0.04 0.01 -0.04 2.02 1.00 1z1pA1 GLN 69 HG2 -0.19 0.01 -0.13 -0.04 2.40 2.05 1z1pA1 GLN 69 HG3 -0.10 0.12 -0.07 -0.04 2.39 2.30 1z1pA1 GLN 69 HE21 -0.04 -0.03 -0.17 -0.04 6.97 6.69 1z1pA1 GLN 69 HE22 -0.14 0.00 -0.16 -0.04 7.69 7.35 1z1pA1 CYS 70 H -0.05 0.13 -0.81 -0.55 8.50 7.22 1z1pA1 CYS 70 HA -0.13 -0.04 0.33 -0.75 4.58 3.98 1z1pA1 CYS 70 HB2 -0.76 0.03 -0.17 -0.04 2.97 2.04 1z1pA1 CYS 70 HB3 0.09 0.01 -0.23 -0.04 2.97 2.79 1z1pA1 PHE 71 H -0.04 0.45 -0.38 -0.55 8.34 7.81 1z1pA1 PHE 71 HA -0.08 0.13 0.63 -0.75 4.62 4.55 1z1pA1 PHE 71 HB2 -0.02 0.17 -0.11 -0.04 3.15 3.15 1z1pA1 PHE 71 HB3 0.02 -0.07 -0.13 -0.04 3.06 2.84 1z1pA1 PHE 71 HD2 0.11 0.04 -0.12 -0.04 7.28 7.27 1z1pA1 PHE 71 HE2 0.16 0.05 -0.08 -0.04 7.38 7.47 1z1pA1 PHE 71 HZ 0.08 0.04 -0.09 -0.04 7.32 7.30 1z1pA1 SER 72 H -0.05 0.28 -0.53 -0.55 8.46 7.62 1z1pA1 SER 72 HA 0.01 0.09 0.36 -0.75 4.49 4.20 1z1pA1 SER 72 HB2 0.15 -0.02 -0.11 -0.04 3.95 3.93 1z1pA1 SER 72 HB3 -0.09 -0.06 -0.20 -0.04 3.93 3.54 1z1pA1 ARG 73 H -0.00 0.65 0.39 -0.55 8.46 8.95 1z1pA1 ARG 73 HA 0.06 0.23 0.74 -0.75 4.34 4.61 1z1pA1 ARG 73 HB2 0.05 -0.01 0.02 -0.04 1.90 1.92 1z1pA1 ARG 73 HB3 -0.00 -0.08 0.22 -0.04 1.80 1.90 1z1pA1 ARG 73 HG2 -0.00 -0.13 -0.38 -0.04 1.67 1.12 1z1pA1 ARG 73 HG3 -0.00 0.13 -0.02 -0.04 1.67 1.74 1z1pA1 ARG 73 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1z1pA1 ARG 73 HD3 0.04 0.00 -0.09 -0.04 3.22 3.13 1z1pA1 TYR 74 H 0.18 0.26 0.09 -0.55 8.29 8.26 1z1pA1 TYR 74 HA -0.05 0.13 0.87 -0.75 4.56 4.76 1z1pA1 TYR 74 HB2 -0.04 0.02 0.05 -0.04 3.06 3.06 1z1pA1 TYR 74 HB3 -0.06 0.00 -0.23 -0.04 2.98 2.65 1z1pA1 TYR 74 HD2 -0.05 0.12 -0.28 -0.04 7.15 6.90 1z1pA1 TYR 74 HE2 -0.01 0.05 -0.19 -0.04 6.85 6.66 1z1pA1 PRO 75 HA 0.02 0.09 0.41 -0.51 4.44 4.45 1z1pA1 PRO 75 HB2 -0.28 -0.12 -0.03 -0.04 2.28 1.81 1z1pA1 PRO 75 HB3 0.11 0.02 0.10 -0.04 2.02 2.21 1z1pA1 PRO 75 HG2 -0.08 0.06 0.09 -0.04 2.03 2.06 1z1pA1 PRO 75 HG3 -0.03 0.08 0.08 -0.04 2.03 2.11 1z1pA1 PRO 75 HD2 -0.20 0.01 0.12 -0.04 3.68 3.56 1z1pA1 PRO 75 HD3 -0.17 0.35 0.24 -0.04 3.65 4.02 1z1pA1 ASP 76 H 0.06 0.16 0.18 -0.55 8.40 8.25 1z1pA1 ASP 76 HA 0.03 0.15 0.38 -0.75 4.63 4.43 1z1pA1 ASP 76 HB2 0.04 0.06 0.17 -0.04 2.71 2.94 1z1pA1 ASP 76 HB3 0.08 -0.06 0.13 -0.04 2.70 2.81 1z1pA1 HIS 77 H 0.26 0.08 -0.21 -0.55 8.41 8.00 1z1pA1 HIS 77 HA 0.02 0.11 0.36 -0.75 4.63 4.36 1z1pA1 HIS 77 HB2 0.02 0.01 0.09 -0.04 3.26 3.35 1z1pA1 HIS 77 HB3 0.01 -0.02 0.06 -0.04 3.20 3.22 1z1pA1 HIS 77 HD2 0.03 -0.06 -0.22 -0.04 6.97 6.67 1z1pA1 HIS 77 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 1z1pA1 MET 78 H -0.21 0.58 -0.65 -0.55 8.47 7.65 1z1pA1 MET 78 HA 0.04 0.18 0.87 -0.75 4.52 4.86 1z1pA1 MET 78 HB2 -0.18 0.09 -0.07 -0.04 2.15 1.96 1z1pA1 MET 78 HB3 0.07 -0.04 -0.01 -0.04 2.03 2.01 1z1pA1 MET 78 HG2 -0.15 0.00 -0.08 -0.04 2.63 2.36 1z1pA1 MET 78 HG3 -0.78 -0.04 -0.29 -0.04 2.56 1.40 1z1pA1 MET 78 HE3 -0.20 0.04 -0.10 -0.04 2.10 1.80 1z1pA1 LYS 79 H -0.02 0.48 -0.13 -0.55 8.42 8.19 1z1pA1 LYS 79 HA -0.05 0.03 0.31 -0.75 4.32 3.86 1z1pA1 LYS 79 HB2 -0.04 -0.00 0.05 -0.04 1.87 1.84 1z1pA1 LYS 79 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.69 1z1pA1 LYS 79 HG2 0.00 0.19 0.26 -0.04 1.46 1.87 1z1pA1 LYS 79 HG3 -0.00 -0.06 0.09 -0.04 1.46 1.44 1z1pA1 LYS 79 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1z1pA1 LYS 79 HD3 0.04 0.02 -0.09 -0.04 1.68 1.61 1z1pA1 LYS 79 HE2 0.02 -0.15 -0.09 -0.04 2.99 2.72 1z1pA1 LYS 79 HE3 0.01 -0.04 0.00 -0.04 2.99 2.93 1z1pA1 ARG 80 H -0.15 0.13 -0.51 -0.55 8.46 7.37 1z1pA1 ARG 80 HA -0.18 0.12 0.42 -0.75 4.34 3.95 1z1pA1 ARG 80 HB2 -0.23 0.01 0.08 -0.04 1.90 1.72 1z1pA1 ARG 80 HB3 -0.17 -0.01 -0.00 -0.04 1.80 1.58 1z1pA1 ARG 80 HG2 -0.50 0.01 -0.15 -0.04 1.67 0.98 1z1pA1 ARG 80 HG3 -1.06 0.01 -0.31 -0.04 1.67 0.27 1z1pA1 ARG 80 HD2 -0.18 -0.01 -0.03 -0.04 3.22 2.97 1z1pA1 ARG 80 HD3 -0.12 -0.00 -0.04 -0.04 3.22 3.02 1z1pA1 HIS 81 H -0.15 0.62 -0.45 -0.55 8.41 7.89 1z1pA1 HIS 81 HA -0.09 0.17 0.65 -0.75 4.63 4.60 1z1pA1 HIS 81 HB2 -0.20 0.14 0.01 -0.04 3.26 3.18 1z1pA1 HIS 81 HB3 -0.34 -0.02 0.11 -0.04 3.20 2.91 1z1pA1 HIS 81 HD2 -0.10 0.01 0.00 -0.04 6.97 6.84 1z1pA1 HIS 81 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 1z1pA1 ASP 82 H -0.30 0.37 -0.29 -0.55 8.40 7.63 1z1pA1 ASP 82 HA -0.83 0.08 0.53 -0.75 4.63 3.66 1z1pA1 ASP 82 HB2 -0.90 0.05 0.05 -0.04 2.71 1.88 1z1pA1 ASP 82 HB3 -0.36 0.07 0.19 -0.04 2.70 2.56 1z1pA1 PHE 83 H -0.09 0.38 0.02 -0.55 8.34 8.09 1z1pA1 PHE 83 HA -0.19 0.11 0.41 -0.75 4.62 4.20 1z1pA1 PHE 83 HB2 -0.24 0.22 0.05 -0.04 3.15 3.14 1z1pA1 PHE 83 HB3 -0.64 -0.09 0.02 -0.04 3.06 2.31 1z1pA1 PHE 83 HD2 -0.61 0.03 -0.25 -0.04 7.28 6.41 1z1pA1 PHE 83 HE2 -0.31 0.12 -0.11 -0.04 7.38 7.04 1z1pA1 PHE 83 HZ -0.03 -0.01 -0.28 -0.04 7.32 6.96 1z1pA1 PHE 84 H -0.33 0.10 -0.23 -0.55 8.34 7.32 1z1pA1 PHE 84 HA -0.25 0.08 0.18 -0.75 4.62 3.88 1z1pA1 PHE 84 HB2 -0.11 0.05 -0.07 -0.04 3.15 2.98 1z1pA1 PHE 84 HB3 0.01 -0.05 -0.26 -0.04 3.06 2.71 1z1pA1 PHE 84 HD2 -0.14 0.01 -0.14 -0.04 7.28 6.98 1z1pA1 PHE 84 HE2 0.06 0.03 -0.14 -0.04 7.38 7.29 1z1pA1 PHE 84 HZ 0.03 0.01 -0.16 -0.04 7.32 7.17 1z1pA1 LYS 85 H -0.11 0.14 -0.21 -0.55 8.42 7.68 1z1pA1 LYS 85 HA -0.04 0.10 0.35 -0.75 4.32 3.98 1z1pA1 LYS 85 HB2 -0.15 0.03 -0.01 -0.04 1.87 1.70 1z1pA1 LYS 85 HB3 0.01 -0.04 -0.27 -0.04 1.79 1.44 1z1pA1 LYS 85 HG2 -1.29 0.04 -0.04 -0.04 1.46 0.13 1z1pA1 LYS 85 HG3 -0.39 -0.04 0.03 -0.04 1.46 1.02 1z1pA1 LYS 85 HD2 -0.13 -0.06 -0.01 -0.04 1.69 1.45 1z1pA1 LYS 85 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1z1pA1 LYS 85 HE2 -0.06 -0.07 -0.00 -0.04 2.99 2.83 1z1pA1 LYS 85 HE3 -0.54 0.05 0.06 -0.04 2.99 2.52 1z1pA1 SER 86 H -0.19 0.31 -0.36 -0.55 8.46 7.68 1z1pA1 SER 86 HA -0.07 -0.09 0.38 -0.75 4.49 3.96 1z1pA1 SER 86 HB2 -0.10 -0.02 0.12 -0.04 3.95 3.91 1z1pA1 SER 86 HB3 -0.15 0.18 0.13 -0.04 3.93 4.05 1z1pA1 ALA 87 H -0.26 0.36 -0.44 -0.55 8.40 7.51 1z1pA1 ALA 87 HA -0.12 0.14 0.57 -0.75 4.34 4.18 1z1pA1 ALA 87 HB3 -0.23 0.04 -0.04 -0.04 1.41 1.14 1z1pA1 MET 88 H 0.04 0.42 -0.35 -0.55 8.47 8.03 1z1pA1 MET 88 HA 0.12 -0.08 0.55 -0.75 4.52 4.36 1z1pA1 MET 88 HB2 0.27 0.15 0.11 -0.04 2.15 2.64 1z1pA1 MET 88 HB3 0.36 -0.02 0.04 -0.04 2.03 2.37 1z1pA1 MET 88 HG2 0.20 0.13 -0.01 -0.04 2.63 2.91 1z1pA1 MET 88 HG3 0.55 -0.01 -0.05 -0.04 2.56 3.01 1z1pA1 MET 88 HE3 -0.14 0.06 -0.18 -0.04 2.10 1.79 1z1pA1 PRO 89 HA 0.26 0.04 0.41 -0.51 4.44 4.64 1z1pA1 PRO 89 HB2 0.02 0.06 0.06 -0.04 2.28 2.38 1z1pA1 PRO 89 HB3 -0.24 0.07 0.10 -0.04 2.02 1.92 1z1pA1 PRO 89 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 1z1pA1 PRO 89 HG3 -0.09 0.04 0.08 -0.04 2.03 2.01 1z1pA1 PRO 89 HD2 -0.02 0.05 0.11 -0.04 3.68 3.79 1z1pA1 PRO 89 HD3 -0.06 0.12 0.38 -0.04 3.65 4.05 1z1pA1 GLU 90 H 0.03 0.18 0.08 -0.55 8.60 8.34 1z1pA1 GLU 90 HA 0.04 0.05 0.49 -0.75 4.29 4.11 1z1pA1 GLU 90 HB2 0.03 0.06 0.18 -0.04 2.09 2.32 1z1pA1 GLU 90 HB3 0.03 -0.01 0.12 -0.04 1.99 2.08 1z1pA1 GLU 90 HG2 0.01 -0.04 0.08 -0.04 2.34 2.36 1z1pA1 GLU 90 HG3 0.01 -0.03 0.09 -0.04 2.34 2.38 1z1pA1 GLY 91 H 0.05 0.51 0.12 -0.55 8.43 8.56 1z1pA1 GLY 91 HA2 -0.04 -0.07 0.22 -0.51 4.01 3.61 1z1pA1 GLY 91 HA3 -0.05 0.34 0.79 -0.51 4.01 4.57 1z1pA1 TYR 92 H -0.38 0.48 0.36 -0.55 8.29 8.20 1z1pA1 TYR 92 HA 0.11 0.18 0.96 -0.75 4.56 5.05 1z1pA1 TYR 92 HB2 0.30 0.05 -0.10 -0.04 3.06 3.26 1z1pA1 TYR 92 HB3 0.13 0.00 -0.25 -0.04 2.98 2.82 1z1pA1 TYR 92 HD2 0.09 0.06 -0.38 -0.04 7.15 6.87 1z1pA1 TYR 92 HE2 0.19 0.02 -0.14 -0.04 6.85 6.88 1z1pA1 VAL 93 H 0.27 0.73 0.37 -0.55 8.24 9.06 1z1pA1 VAL 93 HA 0.15 0.25 1.05 -0.75 4.13 4.82 1z1pA1 VAL 93 HB 0.13 -0.03 0.18 -0.04 2.12 2.37 1z1pA1 VAL 93 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.97 1z1pA1 VAL 93 HG23 0.09 0.01 -0.01 -0.04 0.95 1.00 1z1pA1 GLN 94 H 0.19 0.71 0.38 -0.55 8.47 9.21 1z1pA1 GLN 94 HA 0.21 0.25 1.10 -0.75 4.36 5.16 1z1pA1 GLN 94 HB2 0.46 -0.03 -0.14 -0.04 2.15 2.40 1z1pA1 GLN 94 HB3 0.25 -0.01 0.04 -0.04 2.02 2.26 1z1pA1 GLN 94 HG2 0.19 -0.03 -0.34 -0.04 2.40 2.19 1z1pA1 GLN 94 HG3 0.21 0.03 -0.10 -0.04 2.39 2.49 1z1pA1 GLN 94 HE21 0.19 0.05 -0.15 -0.04 6.97 7.02 1z1pA1 GLN 94 HE22 0.20 -0.00 -0.20 -0.04 7.69 7.64 1z1pA1 GLU 95 H 0.12 0.72 0.42 -0.55 8.60 9.31 1z1pA1 GLU 95 HA 0.09 0.34 1.14 -0.75 4.29 5.11 1z1pA1 GLU 95 HB2 0.07 -0.07 0.12 -0.04 2.09 2.17 1z1pA1 GLU 95 HB3 0.06 0.04 0.16 -0.04 1.99 2.20 1z1pA1 GLU 95 HG2 0.07 0.02 -0.01 -0.04 2.34 2.38 1z1pA1 GLU 95 HG3 0.09 -0.04 -0.25 -0.04 2.34 2.09 1z1pA1 ARG 96 H 0.07 0.48 0.42 -0.55 8.46 8.87 1z1pA1 ARG 96 HA 0.08 0.35 1.09 -0.75 4.34 5.10 1z1pA1 ARG 96 HB2 0.07 -0.10 -0.10 -0.04 1.90 1.73 1z1pA1 ARG 96 HB3 0.02 0.01 -0.08 -0.04 1.80 1.70 1z1pA1 ARG 96 HG2 0.14 0.10 -0.21 -0.04 1.67 1.67 1z1pA1 ARG 96 HG3 0.16 0.00 -0.35 -0.04 1.67 1.44 1z1pA1 ARG 96 HD2 0.24 -0.05 -0.26 -0.04 3.22 3.11 1z1pA1 ARG 96 HD3 0.12 -0.02 -0.25 -0.04 3.22 3.03 1z1pA1 THR 97 H 0.03 0.63 0.43 -0.55 8.28 8.82 1z1pA1 THR 97 HA -0.13 0.26 0.99 -0.75 4.39 4.76 1z1pA1 THR 97 HB -0.01 -0.04 0.19 -0.04 4.32 4.42 1z1pA1 THR 97 HG23 -0.70 -0.01 -0.05 -0.04 1.22 0.42 1z1pA1 ILE 98 H -0.25 0.73 0.34 -0.55 8.25 8.51 1z1pA1 ILE 98 HA -0.47 0.31 1.01 -0.75 4.18 4.28 1z1pA1 ILE 98 HB -0.23 -0.18 0.18 -0.04 1.89 1.62 1z1pA1 ILE 98 HG12 -0.07 0.01 -0.22 -0.04 1.49 1.18 1z1pA1 ILE 98 HG13 -0.13 0.02 -0.15 -0.04 1.21 0.91 1z1pA1 ILE 98 HG23 -1.00 0.01 -0.29 -0.04 0.93 -0.40 1z1pA1 ILE 98 HD13 -0.83 0.04 -0.29 -0.04 0.88 -0.24 1z1pA1 PHE 99 H -0.10 0.76 0.28 -0.55 8.34 8.73 1z1pA1 PHE 99 HA -0.12 0.14 0.82 -0.75 4.62 4.71 1z1pA1 PHE 99 HB2 -0.05 -0.05 0.22 -0.04 3.15 3.22 1z1pA1 PHE 99 HB3 -0.06 0.01 -0.04 -0.04 3.06 2.93 1z1pA1 PHE 99 HD2 0.06 0.08 -0.03 -0.04 7.28 7.35 1z1pA1 PHE 99 HE2 -0.12 0.01 -0.04 -0.04 7.38 7.19 1z1pA1 PHE 99 HZ -0.11 0.00 -0.04 -0.04 7.32 7.14 1z1pA1 PHE 100 H 0.07 0.69 0.29 -0.55 8.34 8.83 1z1pA1 PHE 100 HA 0.01 0.22 0.87 -0.75 4.62 4.96 1z1pA1 PHE 100 HB2 -0.11 0.10 0.10 -0.04 3.15 3.20 1z1pA1 PHE 100 HB3 0.02 -0.04 -0.02 -0.04 3.06 2.98 1z1pA1 PHE 100 HD2 -0.04 0.10 -0.13 -0.04 7.28 7.17 1z1pA1 PHE 100 HE2 -0.62 -0.02 -0.13 -0.04 7.38 6.58 1z1pA1 PHE 100 HZ -0.34 0.13 -0.08 -0.04 7.32 6.99 1z1pA1 LYS 101 H 0.07 0.56 0.25 -0.55 8.42 8.75 1z1pA1 LYS 101 HA 0.04 -0.02 0.36 -0.75 4.32 3.94 1z1pA1 LYS 101 HB2 0.02 0.01 0.16 -0.04 1.87 2.02 1z1pA1 LYS 101 HB3 0.05 -0.08 0.22 -0.04 1.79 1.94 1z1pA1 LYS 101 HG2 0.02 0.02 -0.09 -0.04 1.46 1.37 1z1pA1 LYS 101 HG3 0.01 -0.01 0.07 -0.04 1.46 1.48 1z1pA1 LYS 101 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1z1pA1 LYS 101 HD3 0.01 -0.05 0.07 -0.04 1.68 1.67 1z1pA1 LYS 101 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1z1pA1 LYS 101 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1z1pA1 ASP 102 H 0.02 0.12 0.23 -0.55 8.40 8.22 1z1pA1 ASP 102 HA 0.01 0.01 0.39 -0.75 4.63 4.28 1z1pA1 ASP 102 HB2 0.03 0.18 -0.04 -0.04 2.71 2.84 1z1pA1 ASP 102 HB3 0.01 -0.03 0.25 -0.04 2.70 2.90 1z1pA1 ASP 103 H 0.01 0.51 -0.08 -0.55 8.40 8.29 1z1pA1 ASP 103 HA -0.05 0.06 0.75 -0.75 4.63 4.64 1z1pA1 ASP 103 HB2 0.05 0.10 -0.35 -0.04 2.71 2.46 1z1pA1 ASP 103 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 1z1pA1 GLY 104 H -0.80 -0.13 0.14 -0.55 8.43 7.08 1z1pA1 GLY 104 HA2 -0.45 0.20 0.44 -0.51 4.01 3.69 1z1pA1 GLY 104 HA3 -1.70 -0.05 0.12 -0.51 4.01 1.87 1z1pA1 ASN 105 H -0.32 0.46 0.38 -0.55 8.53 8.50 1z1pA1 ASN 105 HA -0.02 0.26 1.11 -0.75 4.76 5.36 1z1pA1 ASN 105 HB2 -0.49 0.08 0.07 -0.04 2.88 2.50 1z1pA1 ASN 105 HB3 -0.21 -0.02 -0.03 -0.04 2.79 2.48 1z1pA1 ASN 105 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.92 1z1pA1 ASN 105 HD22 -0.04 0.02 -0.00 -0.04 7.74 7.67 1z1pA1 TYR 106 H 0.08 0.53 0.40 -0.55 8.29 8.75 1z1pA1 TYR 106 HA 0.17 0.19 1.05 -0.75 4.56 5.22 1z1pA1 TYR 106 HB2 0.10 -0.04 0.08 -0.04 3.06 3.16 1z1pA1 TYR 106 HB3 0.10 0.04 -0.12 -0.04 2.98 2.96 1z1pA1 TYR 106 HD2 0.30 0.04 -0.13 -0.04 7.15 7.32 1z1pA1 TYR 106 HE2 -0.21 0.06 -0.22 -0.04 6.85 6.44 1z1pA1 LYS 107 H 0.11 0.67 0.40 -0.55 8.42 9.04 1z1pA1 LYS 107 HA 0.00 0.31 1.11 -0.75 4.32 4.98 1z1pA1 LYS 107 HB2 0.02 -0.01 0.20 -0.04 1.87 2.04 1z1pA1 LYS 107 HB3 0.01 0.03 0.08 -0.04 1.79 1.88 1z1pA1 LYS 107 HG2 -0.04 0.08 0.20 -0.04 1.46 1.66 1z1pA1 LYS 107 HG3 -0.06 -0.07 -0.13 -0.04 1.46 1.16 1z1pA1 LYS 107 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1z1pA1 LYS 107 HD3 0.00 0.03 0.01 -0.04 1.68 1.67 1z1pA1 LYS 107 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1z1pA1 LYS 107 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1z1pA1 THR 108 H 0.04 0.59 0.39 -0.55 8.28 8.75 1z1pA1 THR 108 HA 0.02 0.34 1.37 -0.75 4.39 5.37 1z1pA1 THR 108 HB 0.05 0.10 0.00 -0.04 4.32 4.43 1z1pA1 THR 108 HG23 0.06 -0.04 -0.28 -0.04 1.22 0.92 1z1pA1 ARG 109 H 0.03 0.60 0.43 -0.55 8.46 8.97 1z1pA1 ARG 109 HA 0.07 0.23 1.00 -0.75 4.34 4.88 1z1pA1 ARG 109 HB2 0.04 -0.02 -0.05 -0.04 1.90 1.83 1z1pA1 ARG 109 HB3 0.03 -0.05 0.15 -0.04 1.80 1.88 1z1pA1 ARG 109 HG2 0.05 0.05 -0.13 -0.04 1.67 1.60 1z1pA1 ARG 109 HG3 0.06 0.01 0.05 -0.04 1.67 1.75 1z1pA1 ARG 109 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.15 1z1pA1 ARG 109 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 1z1pA1 ALA 110 H 0.09 0.56 0.41 -0.55 8.40 8.92 1z1pA1 ALA 110 HA 0.05 0.31 1.17 -0.75 4.34 5.12 1z1pA1 ALA 110 HB3 0.09 -0.02 -0.07 -0.04 1.41 1.37 1z1pA1 GLU 111 H 0.03 0.57 0.40 -0.55 8.60 9.05 1z1pA1 GLU 111 HA 0.04 0.23 1.06 -0.75 4.29 4.86 1z1pA1 GLU 111 HB2 0.02 -0.06 0.18 -0.04 2.09 2.19 1z1pA1 GLU 111 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 1z1pA1 GLU 111 HG2 0.05 0.06 -0.01 -0.04 2.34 2.39 1z1pA1 GLU 111 HG3 0.04 -0.07 -0.25 -0.04 2.34 2.01 1z1pA1 VAL 112 H -0.16 0.69 0.35 -0.55 8.24 8.57 1z1pA1 VAL 112 HA -0.12 0.38 1.10 -0.75 4.13 4.73 1z1pA1 VAL 112 HB -1.15 -0.07 0.15 -0.04 2.12 1.01 1z1pA1 VAL 112 HG13 -0.20 -0.02 -0.14 -0.04 0.97 0.57 1z1pA1 VAL 112 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 1z1pA1 LYS 113 H -0.12 0.69 0.38 -0.55 8.42 8.82 1z1pA1 LYS 113 HA -0.07 -0.01 0.44 -0.75 4.32 3.92 1z1pA1 LYS 113 HB2 0.02 0.17 0.06 -0.04 1.87 2.09 1z1pA1 LYS 113 HB3 -0.04 0.09 -0.21 -0.04 1.79 1.58 1z1pA1 LYS 113 HG2 -0.02 -0.08 -0.17 -0.04 1.46 1.15 1z1pA1 LYS 113 HG3 0.01 0.09 -0.47 -0.04 1.46 1.05 1z1pA1 LYS 113 HD2 0.01 0.07 -0.06 -0.04 1.69 1.67 1z1pA1 LYS 113 HD3 0.01 -0.10 -0.10 -0.04 1.68 1.45 1z1pA1 LYS 113 HE2 0.03 0.03 -0.06 -0.04 2.99 2.94 1z1pA1 LYS 113 HE3 0.03 0.08 0.03 -0.04 2.99 3.09 1z1pA1 PHE 114 H 0.22 0.37 0.22 -0.55 8.34 8.60 1z1pA1 PHE 114 HA -0.01 0.24 0.69 -0.75 4.62 4.79 1z1pA1 PHE 114 HB2 -0.03 -0.04 0.18 -0.04 3.15 3.22 1z1pA1 PHE 114 HB3 -0.04 0.14 -0.09 -0.04 3.06 3.03 1z1pA1 PHE 114 HD2 -0.04 -0.01 -0.23 -0.04 7.28 6.95 1z1pA1 PHE 114 HE2 -0.19 0.06 -0.10 -0.04 7.38 7.11 1z1pA1 PHE 114 HZ -0.92 0.09 -0.10 -0.04 7.32 6.35 1z1pA1 GLU 115 H 0.10 0.82 0.19 -0.55 8.60 9.17 1z1pA1 GLU 115 HA 0.06 0.10 0.75 -0.75 4.29 4.45 1z1pA1 GLU 115 HB2 0.03 -0.00 0.19 -0.04 2.09 2.27 1z1pA1 GLU 115 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 1z1pA1 GLU 115 HG2 0.02 0.09 -0.24 -0.04 2.34 2.17 1z1pA1 GLU 115 HG3 0.02 -0.05 -0.03 -0.04 2.34 2.24 1z1pA1 GLY 116 H 0.06 0.16 -0.02 -0.55 8.43 8.09 1z1pA1 GLY 116 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1z1pA1 GLY 116 HA3 0.04 0.02 0.53 -0.51 4.01 4.08 1z1pA1 ASP 117 H 0.05 0.10 0.22 -0.55 8.40 8.23 1z1pA1 ASP 117 HA 0.06 0.18 0.67 -0.75 4.63 4.78 1z1pA1 ASP 117 HB2 0.04 -0.02 0.12 -0.04 2.71 2.81 1z1pA1 ASP 117 HB3 0.05 0.05 0.20 -0.04 2.70 2.96 1z1pA1 THR 118 H 0.13 0.33 -0.22 -0.55 8.28 7.97 1z1pA1 THR 118 HA 0.08 0.29 0.91 -0.75 4.39 4.92 1z1pA1 THR 118 HB 0.03 0.01 0.08 -0.04 4.32 4.40 1z1pA1 THR 118 HG23 0.00 0.02 -0.30 -0.04 1.22 0.90 1z1pA1 LEU 119 H -0.05 0.62 0.29 -0.55 8.37 8.68 1z1pA1 LEU 119 HA -0.65 0.05 0.51 -0.75 4.35 3.50 1z1pA1 LEU 119 HB2 -0.40 0.03 0.01 -0.04 1.64 1.24 1z1pA1 LEU 119 HB3 0.11 -0.01 0.10 -0.04 1.64 1.81 1z1pA1 LEU 119 HG -0.08 -0.03 -0.15 -0.04 1.64 1.34 1z1pA1 LEU 119 HD13 0.11 -0.00 -0.35 -0.04 0.93 0.65 1z1pA1 LEU 119 HD23 -0.57 0.01 -0.19 -0.04 0.89 0.10 1z1pA1 VAL 120 H -0.14 0.71 0.32 -0.55 8.24 8.58 1z1pA1 VAL 120 HA -0.01 0.24 1.08 -0.75 4.13 4.68 1z1pA1 VAL 120 HB -0.02 0.13 0.13 -0.04 2.12 2.32 1z1pA1 VAL 120 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 1z1pA1 VAL 120 HG23 -0.00 -0.00 -0.15 -0.04 0.95 0.75 1z1pA1 ASN 121 H 0.03 0.57 0.35 -0.55 8.53 8.93 1z1pA1 ASN 121 HA 0.01 0.21 0.95 -0.75 4.76 5.18 1z1pA1 ASN 121 HB2 0.07 -0.03 -0.03 -0.04 2.88 2.85 1z1pA1 ASN 121 HB3 0.09 -0.04 0.24 -0.04 2.79 3.04 1z1pA1 ASN 121 HD21 0.11 0.15 -0.23 -0.04 7.03 7.03 1z1pA1 ASN 121 HD22 0.13 0.19 -0.09 -0.04 7.74 7.93 1z1pA1 ARG 122 H 0.02 0.67 0.31 -0.55 8.46 8.91 1z1pA1 ARG 122 HA 0.03 0.17 0.95 -0.75 4.34 4.74 1z1pA1 ARG 122 HB2 0.02 -0.02 0.25 -0.04 1.90 2.11 1z1pA1 ARG 122 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 1z1pA1 ARG 122 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1z1pA1 ARG 122 HG3 0.01 -0.01 -0.10 -0.04 1.67 1.53 1z1pA1 ARG 122 HD2 0.01 0.04 -0.00 -0.04 3.22 3.22 1z1pA1 ARG 122 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1z1pA1 ILE 123 H 0.02 0.74 0.52 -0.55 8.25 8.98 1z1pA1 ILE 123 HA 0.03 0.30 1.34 -0.75 4.18 5.09 1z1pA1 ILE 123 HB 0.02 -0.14 -0.03 -0.04 1.89 1.70 1z1pA1 ILE 123 HG12 0.07 0.06 -0.30 -0.04 1.49 1.28 1z1pA1 ILE 123 HG13 0.06 -0.15 -0.73 -0.04 1.21 0.35 1z1pA1 ILE 123 HG23 0.03 -0.01 -0.24 -0.04 0.93 0.67 1z1pA1 ILE 123 HD13 0.08 -0.00 -0.30 -0.04 0.88 0.61 1z1pA1 GLU 124 H 0.00 0.71 0.46 -0.55 8.60 9.24 1z1pA1 GLU 124 HA -0.07 0.22 1.03 -0.75 4.29 4.72 1z1pA1 GLU 124 HB2 -0.01 -0.03 0.20 -0.04 2.09 2.21 1z1pA1 GLU 124 HB3 -0.04 -0.01 0.09 -0.04 1.99 1.99 1z1pA1 GLU 124 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 1z1pA1 GLU 124 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 1z1pA1 LEU 125 H -0.14 0.63 0.43 -0.55 8.37 8.74 1z1pA1 LEU 125 HA -0.05 0.27 1.08 -0.75 4.35 4.90 1z1pA1 LEU 125 HB2 -0.09 0.02 -0.17 -0.04 1.64 1.36 1z1pA1 LEU 125 HB3 -0.20 -0.07 0.04 -0.04 1.64 1.37 1z1pA1 LEU 125 HG -0.18 0.03 -0.13 -0.04 1.64 1.32 1z1pA1 LEU 125 HD13 -0.35 0.00 -0.20 -0.04 0.93 0.34 1z1pA1 LEU 125 HD23 -0.37 -0.03 -0.40 -0.04 0.89 0.06 1z1pA1 LYS 126 H -0.01 0.68 0.37 -0.55 8.42 8.91 1z1pA1 LYS 126 HA -0.02 0.21 1.06 -0.75 4.32 4.81 1z1pA1 LYS 126 HB2 -0.01 0.02 -0.03 -0.04 1.87 1.81 1z1pA1 LYS 126 HB3 0.02 -0.00 0.21 -0.04 1.79 1.97 1z1pA1 LYS 126 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.40 1z1pA1 LYS 126 HG3 0.04 -0.04 -0.15 -0.04 1.46 1.27 1z1pA1 LYS 126 HD2 0.01 0.12 0.17 -0.04 1.69 1.95 1z1pA1 LYS 126 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 1z1pA1 LYS 126 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1z1pA1 LYS 126 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1z1pA1 GLY 127 H 0.07 0.91 0.50 -0.55 8.43 9.37 1z1pA1 GLY 127 HA2 0.40 0.38 1.22 -0.51 4.01 5.50 1z1pA1 GLY 127 HA3 0.36 -0.07 0.44 -0.51 4.01 4.23 1z1pA1 ILE 128 H 0.24 0.57 0.40 -0.55 8.25 8.91 1z1pA1 ILE 128 HA 0.19 0.07 0.94 -0.75 4.18 4.62 1z1pA1 ILE 128 HB 0.05 -0.03 0.14 -0.04 1.89 2.01 1z1pA1 ILE 128 HG12 0.05 0.05 0.00 -0.04 1.49 1.55 1z1pA1 ILE 128 HG13 0.01 -0.02 -0.22 -0.04 1.21 0.94 1z1pA1 ILE 128 HG23 0.07 0.01 -0.19 -0.04 0.93 0.77 1z1pA1 ILE 128 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1z1pA1 ASP 129 H 0.07 0.18 0.19 -0.55 8.40 8.29 1z1pA1 ASP 129 HA 0.00 0.08 0.33 -0.75 4.63 4.29 1z1pA1 ASP 129 HB2 -0.11 0.16 -0.07 -0.04 2.71 2.65 1z1pA1 ASP 129 HB3 -0.08 0.05 0.18 -0.04 2.70 2.80 1z1pA1 PHE 130 H 0.25 0.03 -0.23 -0.55 8.34 7.83 1z1pA1 PHE 130 HA -0.01 0.01 0.76 -0.75 4.62 4.62 1z1pA1 PHE 130 HB2 0.00 0.03 -0.06 -0.04 3.15 3.08 1z1pA1 PHE 130 HB3 -0.06 0.03 -0.05 -0.04 3.06 2.94 1z1pA1 PHE 130 HD2 -0.07 -0.09 -0.10 -0.04 7.28 6.98 1z1pA1 PHE 130 HE2 -0.35 0.07 -0.09 -0.04 7.38 6.98 1z1pA1 PHE 130 HZ -0.46 0.07 -0.36 -0.04 7.32 6.52 1z1pA1 LYS 131 H 0.11 0.06 0.22 -0.55 8.42 8.25 1z1pA1 LYS 131 HA 0.05 0.18 0.64 -0.75 4.32 4.44 1z1pA1 LYS 131 HB2 0.04 -0.10 0.19 -0.04 1.87 1.95 1z1pA1 LYS 131 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 1z1pA1 LYS 131 HG2 0.02 0.05 0.02 -0.04 1.46 1.50 1z1pA1 LYS 131 HG3 0.01 0.02 0.07 -0.04 1.46 1.51 1z1pA1 LYS 131 HD2 0.02 -0.01 0.14 -0.04 1.69 1.79 1z1pA1 LYS 131 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1z1pA1 LYS 131 HE2 0.00 -0.05 0.02 -0.04 2.99 2.93 1z1pA1 LYS 131 HE3 -0.01 0.06 0.05 -0.04 2.99 3.05 1z1pA1 GLU 132 H 0.04 0.22 0.16 -0.55 8.60 8.48 1z1pA1 GLU 132 HA 0.03 0.12 0.35 -0.75 4.29 4.03 1z1pA1 GLU 132 HB2 0.03 -0.04 0.13 -0.04 2.09 2.16 1z1pA1 GLU 132 HB3 0.03 0.09 0.03 -0.04 1.99 2.10 1z1pA1 GLU 132 HG2 0.06 -0.02 0.08 -0.04 2.34 2.41 1z1pA1 GLU 132 HG3 0.05 0.03 0.05 -0.04 2.34 2.42 1z1pA1 ASP 133 H 0.02 -0.03 -0.30 -0.55 8.40 7.54 1z1pA1 ASP 133 HA 0.01 0.25 0.55 -0.75 4.63 4.68 1z1pA1 ASP 133 HB2 0.01 0.04 0.10 -0.04 2.71 2.82 1z1pA1 ASP 133 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1z1pA1 GLY 134 H 0.02 0.31 -0.49 -0.55 8.43 7.72 1z1pA1 GLY 134 HA2 0.01 0.19 0.46 -0.51 4.01 4.16 1z1pA1 GLY 134 HA3 0.03 -0.08 0.36 -0.51 4.01 3.81 1z1pA1 ASN 135 H 0.01 0.18 0.12 -0.55 8.53 8.29 1z1pA1 ASN 135 HA -0.02 0.17 0.34 -0.75 4.76 4.50 1z1pA1 ASN 135 HB2 0.01 0.01 0.02 -0.04 2.88 2.88 1z1pA1 ASN 135 HB3 0.00 0.01 -0.08 -0.04 2.79 2.68 1z1pA1 ASN 135 HD21 0.04 0.04 -0.04 -0.04 7.03 7.03 1z1pA1 ASN 135 HD22 0.06 0.03 -0.02 -0.04 7.74 7.76 1z1pA1 ILE 136 H -0.08 0.00 -0.18 -0.55 8.25 7.44 1z1pA1 ILE 136 HA -0.30 0.18 0.66 -0.75 4.18 3.96 1z1pA1 ILE 136 HB -0.25 -0.13 0.12 -0.04 1.89 1.60 1z1pA1 ILE 136 HG12 -0.98 0.07 -0.07 -0.04 1.49 0.48 1z1pA1 ILE 136 HG13 -0.43 0.05 -0.10 -0.04 1.21 0.69 1z1pA1 ILE 136 HG23 -0.69 0.05 -0.14 -0.04 0.93 0.11 1z1pA1 ILE 136 HD13 -0.09 -0.05 -0.05 -0.04 0.88 0.66 1z1pA1 LEU 137 H -0.18 0.03 -0.01 -0.55 8.37 7.67 1z1pA1 LEU 137 HA -0.36 0.26 0.41 -0.75 4.35 3.90 1z1pA1 LEU 137 HB2 -0.06 0.13 0.05 -0.04 1.64 1.73 1z1pA1 LEU 137 HB3 -0.11 0.08 0.08 -0.04 1.64 1.65 1z1pA1 LEU 137 HG -0.20 -0.19 -0.06 -0.04 1.64 1.14 1z1pA1 LEU 137 HD13 0.08 -0.01 -0.28 -0.04 0.93 0.66 1z1pA1 LEU 137 HD23 -0.31 0.03 -0.05 -0.04 0.89 0.53 1z1pA1 GLY 138 H -0.11 -0.05 -0.74 -0.55 8.43 6.98 1z1pA1 GLY 138 HA2 -0.00 0.14 0.50 -0.51 4.01 4.13 1z1pA1 GLY 138 HA3 -0.02 0.15 0.12 -0.51 4.01 3.75 1z1pA1 HIS 139 H -0.26 0.42 -0.67 -0.55 8.41 7.35 1z1pA1 HIS 139 HA -0.09 -0.01 0.31 -0.75 4.63 4.09 1z1pA1 HIS 139 HB2 -0.07 0.13 -0.24 -0.04 3.26 3.04 1z1pA1 HIS 139 HB3 -0.05 -0.07 0.16 -0.04 3.20 3.19 1z1pA1 HIS 139 HD2 -0.14 0.12 -0.18 -0.04 6.97 6.73 1z1pA1 HIS 139 HE1 -0.25 0.13 -0.42 -0.04 7.75 7.17 1z1pA1 LYS 140 H -0.03 0.51 0.04 -0.55 8.42 8.39 1z1pA1 LYS 140 HA 0.03 0.27 0.84 -0.75 4.32 4.71 1z1pA1 LYS 140 HB2 0.01 -0.12 0.05 -0.04 1.87 1.77 1z1pA1 LYS 140 HB3 0.02 -0.13 0.14 -0.04 1.79 1.78 1z1pA1 LYS 140 HG2 0.02 0.15 -0.24 -0.04 1.46 1.34 1z1pA1 LYS 140 HG3 -0.00 0.01 -0.41 -0.04 1.46 1.02 1z1pA1 LYS 140 HD2 0.01 -0.14 -0.23 -0.04 1.69 1.28 1z1pA1 LYS 140 HD3 0.01 -0.08 -0.07 -0.04 1.68 1.50 1z1pA1 LYS 140 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1z1pA1 LYS 140 HE3 0.00 0.13 -0.19 -0.04 2.99 2.90 1z1pA1 LEU 141 H 0.02 0.15 -0.18 -0.55 8.37 7.82 1z1pA1 LEU 141 HA 0.05 0.16 0.99 -0.75 4.35 4.79 1z1pA1 LEU 141 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.57 1z1pA1 LEU 141 HB3 0.03 0.09 -0.03 -0.04 1.64 1.68 1z1pA1 LEU 141 HG -0.05 0.06 -0.14 -0.04 1.64 1.47 1z1pA1 LEU 141 HD13 -0.19 -0.02 -0.14 -0.04 0.93 0.54 1z1pA1 LEU 141 HD23 0.06 -0.02 -0.30 -0.04 0.89 0.59 1z1pA1 GLU 142 H 0.07 0.64 0.21 -0.55 8.60 8.98 1z1pA1 GLU 142 HA 0.10 0.06 0.37 -0.75 4.29 4.06 1z1pA1 GLU 142 HB2 0.08 -0.05 0.01 -0.04 2.09 2.08 1z1pA1 GLU 142 HB3 0.08 -0.00 -0.06 -0.04 1.99 1.97 1z1pA1 GLU 142 HG2 0.06 0.01 -0.11 -0.04 2.34 2.25 1z1pA1 GLU 142 HG3 0.06 0.02 -0.44 -0.04 2.34 1.94 1z1pA1 TYR 143 H 0.21 0.15 0.08 -0.55 8.29 8.18 1z1pA1 TYR 143 HA 0.10 0.12 0.64 -0.75 4.56 4.67 1z1pA1 TYR 143 HB2 0.06 0.03 0.12 -0.04 3.06 3.23 1z1pA1 TYR 143 HB3 0.04 -0.01 0.23 -0.04 2.98 3.20 1z1pA1 TYR 143 HD2 0.07 -0.02 0.02 -0.04 7.15 7.19 1z1pA1 TYR 143 HE2 -0.06 -0.08 -0.17 -0.04 6.85 6.50 1z1pA1 ASN 144 H 0.06 0.55 -0.05 -0.55 8.53 8.55 1z1pA1 ASN 144 HA -0.07 0.11 0.52 -0.75 4.76 4.57 1z1pA1 ASN 144 HB2 0.04 -0.03 0.13 -0.04 2.88 2.99 1z1pA1 ASN 144 HB3 0.04 0.12 -0.05 -0.04 2.79 2.86 1z1pA1 ASN 144 HD21 0.05 -0.01 -0.12 -0.04 7.03 6.91 1z1pA1 ASN 144 HD22 0.05 0.06 -0.12 -0.04 7.74 7.69 1z1pA1 TYR 145 H 0.11 0.31 0.18 -0.55 8.29 8.33 1z1pA1 TYR 145 HA 0.07 0.07 0.76 -0.75 4.56 4.70 1z1pA1 TYR 145 HB2 -0.01 -0.07 -0.38 -0.04 3.06 2.56 1z1pA1 TYR 145 HB3 0.03 0.10 -0.07 -0.04 2.98 2.99 1z1pA1 TYR 145 HD2 0.11 0.05 -0.10 -0.04 7.15 7.17 1z1pA1 TYR 145 HE2 0.23 0.11 -0.07 -0.04 6.85 7.08 1z1pA1 ASN 146 H -0.33 0.14 0.16 -0.55 8.53 7.96 1z1pA1 ASN 146 HA 0.02 0.11 0.78 -0.75 4.76 4.91 1z1pA1 ASN 146 HB2 -0.11 0.00 0.11 -0.04 2.88 2.84 1z1pA1 ASN 146 HB3 -0.02 0.04 0.15 -0.04 2.79 2.92 1z1pA1 ASN 146 HD21 -0.04 -0.10 -0.06 -0.04 7.03 6.79 1z1pA1 ASN 146 HD22 -0.10 0.19 0.13 -0.04 7.74 7.91 1z1pA1 SER 147 H 0.04 0.06 0.24 -0.55 8.46 8.25 1z1pA1 SER 147 HA 0.07 0.18 0.68 -0.75 4.49 4.66 1z1pA1 SER 147 HB2 0.02 -0.09 0.18 -0.04 3.95 4.02 1z1pA1 SER 147 HB3 -0.01 0.07 0.11 -0.04 3.93 4.06 1z1pA1 HIS 148 H -0.29 0.49 0.39 -0.55 8.41 8.46 1z1pA1 HIS 148 HA -0.03 0.08 0.70 -0.75 4.63 4.62 1z1pA1 HIS 148 HB2 -0.02 0.03 0.18 -0.04 3.26 3.42 1z1pA1 HIS 148 HB3 -0.05 0.05 -0.18 -0.04 3.20 2.97 1z1pA1 HIS 148 HD2 -0.33 0.09 -0.44 -0.04 6.97 6.24 1z1pA1 HIS 148 HE1 0.21 -0.01 -0.19 -0.04 7.75 7.72 1z1pA1 ASN 149 H 0.04 0.15 0.25 -0.55 8.53 8.43 1z1pA1 ASN 149 HA -0.20 0.37 1.13 -0.75 4.76 5.30 1z1pA1 ASN 149 HB2 -0.17 -0.05 0.12 -0.04 2.88 2.74 1z1pA1 ASN 149 HB3 -0.65 0.02 -0.03 -0.04 2.79 2.09 1z1pA1 ASN 149 HD21 -0.13 0.01 -0.06 -0.04 7.03 6.81 1z1pA1 ASN 149 HD22 -0.12 -0.01 -0.01 -0.04 7.74 7.56 1z1pA1 VAL 150 H -0.28 0.65 0.40 -0.55 8.24 8.46 1z1pA1 VAL 150 HA -0.25 0.14 0.82 -0.75 4.13 4.09 1z1pA1 VAL 150 HB -0.26 -0.09 0.17 -0.04 2.12 1.90 1z1pA1 VAL 150 HG13 -0.16 0.01 -0.23 -0.04 0.97 0.54 1z1pA1 VAL 150 HG23 -0.74 0.02 -0.21 -0.04 0.95 -0.02 1z1pA1 TYR 151 H 0.18 0.55 0.33 -0.55 8.29 8.80 1z1pA1 TYR 151 HA 0.04 0.19 0.98 -0.75 4.56 5.01 1z1pA1 TYR 151 HB2 0.05 0.11 0.31 -0.04 3.06 3.48 1z1pA1 TYR 151 HB3 0.02 0.01 0.07 -0.04 2.98 3.04 1z1pA1 TYR 151 HD2 0.04 0.12 0.07 -0.04 7.15 7.34 1z1pA1 TYR 151 HE2 -0.15 -0.01 -0.02 -0.04 6.85 6.62 1z1pA1 ILE 152 H -0.08 0.67 0.44 -0.55 8.25 8.73 1z1pA1 ILE 152 HA 0.02 0.23 1.06 -0.75 4.18 4.73 1z1pA1 ILE 152 HB -0.72 -0.02 0.03 -0.04 1.89 1.14 1z1pA1 ILE 152 HG12 0.08 0.02 -0.21 -0.04 1.49 1.34 1z1pA1 ILE 152 HG13 -0.10 -0.01 -0.32 -0.04 1.21 0.73 1z1pA1 ILE 152 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 1z1pA1 ILE 152 HD13 0.21 -0.01 -0.15 -0.04 0.88 0.88 1z1pA1 MET 153 H -0.00 0.66 0.41 -0.55 8.47 8.99 1z1pA1 MET 153 HA 0.04 0.11 0.80 -0.75 4.52 4.72 1z1pA1 MET 153 HB2 0.02 -0.00 0.08 -0.04 2.15 2.21 1z1pA1 MET 153 HB3 0.02 0.08 0.08 -0.04 2.03 2.17 1z1pA1 MET 153 HG2 0.04 -0.03 0.06 -0.04 2.63 2.66 1z1pA1 MET 153 HG3 0.06 0.01 -0.40 -0.04 2.56 2.19 1z1pA1 MET 153 HE3 0.02 0.01 0.00 -0.04 2.10 2.10 1z1pA1 ALA 154 H 0.03 0.17 0.14 -0.55 8.40 8.20 1z1pA1 ALA 154 HA -0.07 0.17 0.68 -0.75 4.34 4.38 1z1pA1 ALA 154 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1z1pA1 ASP 155 H -0.08 0.79 0.13 -0.55 8.40 8.68 1z1pA1 ASP 155 HA -0.02 0.11 0.67 -0.75 4.63 4.63 1z1pA1 ASP 155 HB2 -0.05 0.07 -0.30 -0.04 2.71 2.38 1z1pA1 ASP 155 HB3 -0.09 0.01 -0.27 -0.04 2.70 2.31 1z1pA1 LYS 156 H -0.01 0.23 -0.02 -0.55 8.42 8.06 1z1pA1 LYS 156 HA -0.00 0.12 0.48 -0.75 4.32 4.17 1z1pA1 LYS 156 HB2 0.01 0.06 -0.02 -0.04 1.87 1.87 1z1pA1 LYS 156 HB3 0.01 0.07 0.10 -0.04 1.79 1.92 1z1pA1 LYS 156 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 1z1pA1 LYS 156 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 1z1pA1 LYS 156 HD2 0.00 0.02 0.02 -0.04 1.69 1.70 1z1pA1 LYS 156 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 1z1pA1 LYS 156 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 1z1pA1 LYS 156 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1z1pA1 GLN 157 H -0.00 0.04 -0.27 -0.55 8.47 7.70 1z1pA1 GLN 157 HA 0.01 0.09 0.37 -0.75 4.36 4.07 1z1pA1 GLN 157 HB2 0.00 0.04 -0.07 -0.04 2.15 2.08 1z1pA1 GLN 157 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1z1pA1 GLN 157 HG2 -0.00 -0.14 0.03 -0.04 2.40 2.26 1z1pA1 GLN 157 HG3 0.00 0.05 0.00 -0.04 2.39 2.40 1z1pA1 GLN 157 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1z1pA1 GLN 157 HE22 0.00 0.01 -0.00 -0.04 7.69 7.67 1z1pA1 LYS 158 H -0.01 0.14 -0.30 -0.55 8.42 7.69 1z1pA1 LYS 158 HA 0.01 0.23 0.83 -0.75 4.32 4.64 1z1pA1 LYS 158 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.79 1z1pA1 LYS 158 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1z1pA1 LYS 158 HG2 0.00 -0.11 -0.33 -0.04 1.46 0.98 1z1pA1 LYS 158 HG3 0.00 -0.02 -0.08 -0.04 1.46 1.31 1z1pA1 LYS 158 HD2 0.02 0.08 -0.03 -0.04 1.69 1.71 1z1pA1 LYS 158 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.53 1z1pA1 LYS 158 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.86 1z1pA1 LYS 158 HE3 0.02 0.05 -0.05 -0.04 2.99 2.97 1z1pA1 ASN 159 H 0.00 0.11 -0.30 -0.55 8.53 7.79 1z1pA1 ASN 159 HA 0.02 -0.06 0.34 -0.75 4.76 4.31 1z1pA1 ASN 159 HB2 0.04 -0.02 -0.16 -0.04 2.88 2.69 1z1pA1 ASN 159 HB3 0.06 0.22 0.08 -0.04 2.79 3.12 1z1pA1 ASN 159 HD21 0.05 -0.07 0.05 -0.04 7.03 7.02 1z1pA1 ASN 159 HD22 0.04 -0.03 0.08 -0.04 7.74 7.79 1z1pA1 GLY 160 H -0.07 0.29 -0.15 -0.55 8.43 7.95 1z1pA1 GLY 160 HA2 -0.42 0.13 0.71 -0.51 4.01 3.92 1z1pA1 GLY 160 HA3 -0.26 0.32 0.51 -0.51 4.01 4.07 1z1pA1 ILE 161 H -0.52 0.50 0.37 -0.55 8.25 8.04 1z1pA1 ILE 161 HA -0.21 0.09 1.02 -0.75 4.18 4.32 1z1pA1 ILE 161 HB -0.22 0.12 0.08 -0.04 1.89 1.83 1z1pA1 ILE 161 HG12 -1.08 -0.00 -0.00 -0.04 1.49 0.36 1z1pA1 ILE 161 HG13 -0.32 -0.06 -0.18 -0.04 1.21 0.62 1z1pA1 ILE 161 HG23 -0.52 -0.03 -0.22 -0.04 0.93 0.12 1z1pA1 ILE 161 HD13 -0.49 -0.01 -0.15 -0.04 0.88 0.19 1z1pA1 LYS 162 H -0.06 0.72 0.33 -0.55 8.42 8.85 1z1pA1 LYS 162 HA 0.00 0.23 1.02 -0.75 4.32 4.81 1z1pA1 LYS 162 HB2 0.01 0.00 0.08 -0.04 1.87 1.91 1z1pA1 LYS 162 HB3 0.05 0.00 0.01 -0.04 1.79 1.81 1z1pA1 LYS 162 HG2 0.02 0.06 0.08 -0.04 1.46 1.58 1z1pA1 LYS 162 HG3 -0.01 -0.07 -0.12 -0.04 1.46 1.21 1z1pA1 LYS 162 HD2 0.04 0.00 -0.01 -0.04 1.69 1.69 1z1pA1 LYS 162 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1z1pA1 LYS 162 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 1z1pA1 LYS 162 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1z1pA1 VAL 163 H 0.08 0.75 0.40 -0.55 8.24 8.93 1z1pA1 VAL 163 HA 0.12 0.35 1.15 -0.75 4.13 4.99 1z1pA1 VAL 163 HB 0.19 -0.07 -0.06 -0.04 2.12 2.13 1z1pA1 VAL 163 HG13 0.31 0.01 -0.24 -0.04 0.97 1.00 1z1pA1 VAL 163 HG23 0.11 -0.02 -0.38 -0.04 0.95 0.61 1z1pA1 ASN 164 H 0.21 0.61 0.39 -0.55 8.53 9.19 1z1pA1 ASN 164 HA -0.09 0.33 1.00 -0.75 4.76 5.24 1z1pA1 ASN 164 HB2 0.03 0.00 0.09 -0.04 2.88 2.96 1z1pA1 ASN 164 HB3 -0.22 0.03 0.19 -0.04 2.79 2.75 1z1pA1 ASN 164 HD21 0.09 -0.01 -0.11 -0.04 7.03 6.96 1z1pA1 ASN 164 HD22 0.05 -0.00 -0.06 -0.04 7.74 7.69 1z1pA1 PHE 165 H -0.31 0.61 0.44 -0.55 8.34 8.53 1z1pA1 PHE 165 HA 0.10 0.04 0.51 -0.75 4.62 4.52 1z1pA1 PHE 165 HB2 0.04 0.12 0.28 -0.04 3.15 3.54 1z1pA1 PHE 165 HB3 0.08 0.01 0.39 -0.04 3.06 3.50 1z1pA1 PHE 165 HD2 -0.15 0.01 -0.44 -0.04 7.28 6.66 1z1pA1 PHE 165 HE2 -0.35 -0.00 -0.24 -0.04 7.38 6.75 1z1pA1 PHE 165 HZ -0.05 0.03 -0.21 -0.04 7.32 7.04 1z1pA1 LYS 166 H 0.18 0.26 0.27 -0.55 8.42 8.58 1z1pA1 LYS 166 HA -0.08 0.17 1.08 -0.75 4.32 4.73 1z1pA1 LYS 166 HB2 0.01 0.00 0.10 -0.04 1.87 1.95 1z1pA1 LYS 166 HB3 -0.04 0.01 -0.04 -0.04 1.79 1.68 1z1pA1 LYS 166 HG2 -0.07 0.02 -0.05 -0.04 1.46 1.32 1z1pA1 LYS 166 HG3 -0.02 -0.03 -0.09 -0.04 1.46 1.28 1z1pA1 LYS 166 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1z1pA1 LYS 166 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 1z1pA1 LYS 166 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 1z1pA1 LYS 166 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.87 1z1pA1 ILE 167 H -0.10 0.57 0.31 -0.55 8.25 8.48 1z1pA1 ILE 167 HA -0.26 0.20 0.88 -0.75 4.18 4.24 1z1pA1 ILE 167 HB -0.19 0.02 0.12 -0.04 1.89 1.80 1z1pA1 ILE 167 HG12 -0.21 -0.02 -0.12 -0.04 1.49 1.10 1z1pA1 ILE 167 HG13 -0.54 0.07 -0.10 -0.04 1.21 0.60 1z1pA1 ILE 167 HG23 -0.71 -0.01 -0.26 -0.04 0.93 -0.09 1z1pA1 ILE 167 HD13 -0.30 -0.03 -0.49 -0.04 0.88 0.02 1z1pA1 ARG 168 H -0.25 0.27 0.06 -0.55 8.46 7.99 1z1pA1 ARG 168 HA -0.12 0.20 0.88 -0.75 4.34 4.55 1z1pA1 ARG 168 HB2 -0.08 0.02 0.10 -0.04 1.90 1.89 1z1pA1 ARG 168 HB3 -0.05 0.02 -0.06 -0.04 1.80 1.67 1z1pA1 ARG 168 HG2 -0.05 -0.01 -0.14 -0.04 1.67 1.43 1z1pA1 ARG 168 HG3 -0.06 -0.04 -0.34 -0.04 1.67 1.19 1z1pA1 ARG 168 HD2 -0.03 0.03 -0.06 -0.04 3.22 3.12 1z1pA1 ARG 168 HD3 -0.02 0.01 -0.07 -0.04 3.22 3.10 1z1pA1 HIS 169 H -0.05 0.67 0.17 -0.55 8.41 8.65 1z1pA1 HIS 169 HA -0.07 0.12 0.73 -0.75 4.63 4.66 1z1pA1 HIS 169 HB2 0.07 -0.05 0.03 -0.04 3.26 3.27 1z1pA1 HIS 169 HB3 0.05 0.05 -0.06 -0.04 3.20 3.20 1z1pA1 HIS 169 HD2 0.27 0.01 -0.16 -0.04 6.97 7.04 1z1pA1 HIS 169 HE1 0.32 0.24 -0.19 -0.04 7.75 8.07 1z1pA1 ASN 170 H 0.09 0.18 0.10 -0.55 8.53 8.36 1z1pA1 ASN 170 HA 0.05 0.21 0.72 -0.75 4.76 4.99 1z1pA1 ASN 170 HB2 0.06 -0.09 0.07 -0.04 2.88 2.88 1z1pA1 ASN 170 HB3 0.04 0.14 0.00 -0.04 2.79 2.93 1z1pA1 ASN 170 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1z1pA1 ASN 170 HD22 0.04 -0.04 -0.09 -0.04 7.74 7.61 1z1pA1 ILE 171 H 0.05 0.53 0.07 -0.55 8.25 8.35 1z1pA1 ILE 171 HA 0.05 0.23 0.70 -0.75 4.18 4.40 1z1pA1 ILE 171 HB 0.03 -0.13 -0.14 -0.04 1.89 1.61 1z1pA1 ILE 171 HG12 0.05 0.03 -0.18 -0.04 1.49 1.35 1z1pA1 ILE 171 HG13 0.06 -0.01 -0.29 -0.04 1.21 0.93 1z1pA1 ILE 171 HG23 0.03 -0.03 -0.00 -0.04 0.93 0.88 1z1pA1 ILE 171 HD13 0.04 -0.01 -0.28 -0.04 0.88 0.59 1z1pA1 GLU 172 H 0.04 0.74 0.30 -0.55 8.60 9.13 1z1pA1 GLU 172 HA 0.04 0.06 0.32 -0.75 4.29 3.95 1z1pA1 GLU 172 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 1z1pA1 GLU 172 HB3 0.03 0.01 0.02 -0.04 1.99 2.00 1z1pA1 ASP 173 H 0.03 0.02 -0.31 -0.55 8.40 7.59 1z1pA1 ASP 173 HA 0.02 0.19 0.55 -0.75 4.63 4.64 1z1pA1 ASP 173 HB2 0.02 0.05 0.14 -0.04 2.71 2.87 1z1pA1 ASP 173 HB3 0.02 0.03 0.05 -0.04 2.70 2.75 1z1pA1 GLY 174 H 0.03 0.48 -0.46 -0.55 8.43 7.93 1z1pA1 GLY 174 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 1z1pA1 GLY 174 HA3 0.02 0.14 0.69 -0.51 4.01 4.34 1z1pA1 SER 175 H 0.02 -0.08 -0.34 -0.55 8.46 7.52 1z1pA1 SER 175 HA 0.02 0.18 0.47 -0.75 4.49 4.41 1z1pA1 SER 175 HB2 0.02 0.05 0.01 -0.04 3.95 3.99 1z1pA1 SER 175 HB3 0.02 -0.06 0.00 -0.04 3.93 3.86 1z1pA1 VAL 176 H 0.02 0.21 0.16 -0.55 8.24 8.08 1z1pA1 VAL 176 HA 0.04 0.23 1.00 -0.75 4.13 4.65 1z1pA1 VAL 176 HB 0.01 -0.05 0.03 -0.04 2.12 2.07 1z1pA1 VAL 176 HG13 0.00 -0.01 -0.29 -0.04 0.97 0.62 1z1pA1 VAL 176 HG23 0.01 0.02 -0.25 -0.04 0.95 0.68 1z1pA1 GLN 177 H 0.09 0.83 0.22 -0.55 8.47 9.06 1z1pA1 GLN 177 HA 0.09 0.14 0.88 -0.75 4.36 4.71 1z1pA1 GLN 177 HB2 0.11 -0.04 -0.05 -0.04 2.15 2.13 1z1pA1 GLN 177 HB3 0.21 -0.01 0.07 -0.04 2.02 2.25 1z1pA1 GLN 177 HG2 0.24 -0.07 -0.13 -0.04 2.40 2.40 1z1pA1 GLN 177 HG3 0.35 0.07 -0.41 -0.04 2.39 2.36 1z1pA1 GLN 177 HE21 0.14 0.49 0.03 -0.04 6.97 7.59 1z1pA1 GLN 177 HE22 0.20 0.36 0.07 -0.04 7.69 8.28 1z1pA1 LEU 178 H 0.06 0.16 0.17 -0.55 8.37 8.21 1z1pA1 LEU 178 HA -0.02 0.25 0.79 -0.75 4.35 4.62 1z1pA1 LEU 178 HB2 -0.00 0.02 0.07 -0.04 1.64 1.69 1z1pA1 LEU 178 HB3 0.01 -0.07 0.18 -0.04 1.64 1.72 1z1pA1 LEU 178 HG -0.03 -0.03 -0.14 -0.04 1.64 1.40 1z1pA1 LEU 178 HD13 -0.05 0.05 -0.04 -0.04 0.93 0.86 1z1pA1 LEU 178 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1z1pA1 ALA 179 H -0.09 0.64 0.32 -0.55 8.40 8.72 1z1pA1 ALA 179 HA -0.35 0.29 0.85 -0.75 4.34 4.38 1z1pA1 ALA 179 HB3 -0.31 -0.01 -0.05 -0.04 1.41 1.00 1z1pA1 ASP 180 H -0.10 0.62 0.26 -0.55 8.40 8.63 1z1pA1 ASP 180 HA -0.11 0.08 0.81 -0.75 4.63 4.65 1z1pA1 ASP 180 HB2 0.13 0.01 0.26 -0.04 2.71 3.07 1z1pA1 ASP 180 HB3 0.07 0.05 0.03 -0.04 2.70 2.81 1z1pA1 HIS 181 H -0.28 0.67 0.50 -0.55 8.41 8.76 1z1pA1 HIS 181 HA -0.27 0.18 0.99 -0.75 4.63 4.77 1z1pA1 HIS 181 HB2 -1.64 0.06 0.13 -0.04 3.26 1.78 1z1pA1 HIS 181 HB3 -0.92 0.02 -0.14 -0.04 3.20 2.12 1z1pA1 HIS 181 HD2 -0.04 0.03 -0.21 -0.04 6.97 6.71 1z1pA1 HIS 181 HE1 -0.12 -0.03 -0.12 -0.04 7.75 7.44 1z1pA1 TYR 182 H 0.03 0.58 0.41 -0.55 8.29 8.77 1z1pA1 TYR 182 HA 0.01 0.17 0.98 -0.75 4.56 4.97 1z1pA1 TYR 182 HB2 0.06 -0.01 0.28 -0.04 3.06 3.36 1z1pA1 TYR 182 HB3 0.05 0.01 0.08 -0.04 2.98 3.08 1z1pA1 TYR 182 HD2 0.15 0.06 -0.02 -0.04 7.15 7.31 1z1pA1 TYR 182 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.74 1z1pA1 GLN 183 H 0.11 0.74 0.44 -0.55 8.47 9.22 1z1pA1 GLN 183 HA 0.12 0.33 1.21 -0.75 4.36 5.26 1z1pA1 GLN 183 HB2 0.18 -0.05 -0.19 -0.04 2.15 2.05 1z1pA1 GLN 183 HB3 0.19 0.00 0.01 -0.04 2.02 2.18 1z1pA1 GLN 183 HG2 0.14 -0.05 -0.38 -0.04 2.40 2.06 1z1pA1 GLN 183 HG3 0.17 0.09 -0.10 -0.04 2.39 2.52 1z1pA1 GLN 183 HE21 0.26 -0.03 -0.19 -0.04 6.97 6.97 1z1pA1 GLN 183 HE22 0.24 0.00 -0.22 -0.04 7.69 7.67 1z1pA1 GLN 184 H 0.09 0.72 0.43 -0.55 8.47 9.17 1z1pA1 GLN 184 HA 0.01 0.24 1.02 -0.75 4.36 4.88 1z1pA1 GLN 184 HB2 0.05 -0.05 0.10 -0.04 2.15 2.21 1z1pA1 GLN 184 HB3 0.01 0.05 0.03 -0.04 2.02 2.08 1z1pA1 GLN 184 HG2 0.03 0.02 0.06 -0.04 2.40 2.46 1z1pA1 GLN 184 HG3 0.06 -0.06 -0.26 -0.04 2.39 2.09 1z1pA1 GLN 184 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 1z1pA1 GLN 184 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 1z1pA1 ASN 185 H -0.12 0.54 0.34 -0.55 8.53 8.75 1z1pA1 ASN 185 HA 0.10 0.46 1.14 -0.75 4.76 5.71 1z1pA1 ASN 185 HB2 -0.42 -0.12 0.07 -0.04 2.88 2.37 1z1pA1 ASN 185 HB3 -0.01 0.04 -0.03 -0.04 2.79 2.74 1z1pA1 ASN 185 HD21 0.23 -0.03 -0.16 -0.04 7.03 7.03 1z1pA1 ASN 185 HD22 -0.39 0.02 -0.16 -0.04 7.74 7.17 1z1pA1 THR 186 H 0.18 0.50 0.34 -0.55 8.28 8.74 1z1pA1 THR 186 HA 0.08 0.20 0.80 -0.75 4.39 4.72 1z1pA1 THR 186 HB 0.04 0.00 -0.05 -0.04 4.32 4.26 1z1pA1 THR 186 HG23 0.09 -0.03 0.00 -0.04 1.22 1.24 1z1pA1 PRO 187 HA 0.23 0.06 0.64 -0.51 4.44 4.87 1z1pA1 PRO 187 HB2 0.09 0.13 0.02 -0.04 2.28 2.48 1z1pA1 PRO 187 HB3 0.12 -0.06 0.12 -0.04 2.02 2.17 1z1pA1 PRO 187 HG2 0.11 0.02 0.09 -0.04 2.03 2.22 1z1pA1 PRO 187 HG3 0.15 0.07 0.13 -0.04 2.03 2.34 1z1pA1 PRO 187 HD2 0.15 0.17 0.19 -0.04 3.68 4.14 1z1pA1 PRO 187 HD3 0.40 0.16 0.26 -0.04 3.65 4.43 1z1pA1 ILE 188 H 0.10 0.73 0.39 -0.55 8.25 8.93 1z1pA1 ILE 188 HA 0.07 0.07 0.69 -0.75 4.18 4.26 1z1pA1 ILE 188 HB 0.05 0.10 -0.14 -0.04 1.89 1.86 1z1pA1 ILE 188 HG12 0.07 -0.04 -0.10 -0.04 1.49 1.38 1z1pA1 ILE 188 HG13 0.10 -0.09 -0.33 -0.04 1.21 0.85 1z1pA1 ILE 188 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.79 1z1pA1 ILE 188 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 1z1pA1 GLY 189 H 0.05 0.09 0.11 -0.55 8.43 8.14 1z1pA1 GLY 189 HA2 0.03 0.09 0.52 -0.51 4.01 4.14 1z1pA1 GLY 189 HA3 0.03 -0.06 0.37 -0.51 4.01 3.83 1z1pA1 ASP 190 H 0.02 0.06 0.13 -0.55 8.40 8.05 1z1pA1 ASP 190 HA 0.03 0.38 1.00 -0.75 4.63 5.30 1z1pA1 ASP 190 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 1z1pA1 ASP 190 HB3 0.02 0.04 -0.04 -0.04 2.70 2.68 1z1pA1 GLY 191 H 0.02 -0.04 -0.20 -0.55 8.43 7.67 1z1pA1 GLY 191 HA2 0.01 0.07 0.52 -0.51 4.01 4.10 1z1pA1 GLY 191 HA3 0.00 0.00 0.30 -0.51 4.01 3.81 1z1pA1 PRO 192 HA 0.01 0.11 0.54 -0.51 4.44 4.60 1z1pA1 PRO 192 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.28 1z1pA1 PRO 192 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1z1pA1 PRO 192 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 1z1pA1 PRO 192 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 1z1pA1 PRO 192 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 1z1pA1 PRO 192 HD3 -0.00 0.09 0.20 -0.04 3.65 3.90 1z1pA1 VAL 193 H 0.02 0.18 0.19 -0.55 8.24 8.08 1z1pA1 VAL 193 HA -0.06 0.21 0.78 -0.75 4.13 4.31 1z1pA1 VAL 193 HB -0.06 -0.02 -0.06 -0.04 2.12 1.94 1z1pA1 VAL 193 HG13 -0.03 0.05 -0.24 -0.04 0.97 0.71 1z1pA1 VAL 193 HG23 0.19 0.04 -0.15 -0.04 0.95 0.99 1z1pA1 LEU 194 H -0.07 0.15 0.02 -0.55 8.37 7.92 1z1pA1 LEU 194 HA -0.02 0.09 0.58 -0.75 4.35 4.25 1z1pA1 LEU 194 HB2 -0.08 -0.05 -0.31 -0.04 1.64 1.15 1z1pA1 LEU 194 HB3 -0.08 0.24 -0.28 -0.04 1.64 1.48 1z1pA1 LEU 194 HG -0.09 -0.06 -0.06 -0.04 1.64 1.39 1z1pA1 LEU 194 HD13 -0.14 0.01 -0.09 -0.04 0.93 0.67 1z1pA1 LEU 194 HD23 -0.07 0.02 -0.08 -0.04 0.89 0.71 1z1pA1 LEU 195 H 0.02 0.18 0.12 -0.55 8.37 8.15 1z1pA1 LEU 195 HA 0.05 0.15 0.62 -0.75 4.35 4.43 1z1pA1 LEU 195 HB2 0.03 -0.04 0.14 -0.04 1.64 1.73 1z1pA1 LEU 195 HB3 0.02 -0.05 0.01 -0.04 1.64 1.59 1z1pA1 LEU 195 HG 0.05 0.09 -0.13 -0.04 1.64 1.61 1z1pA1 LEU 195 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 1z1pA1 LEU 195 HD23 0.03 0.01 -0.24 -0.04 0.89 0.66 1z1pA1 PRO 196 HA 0.33 0.11 0.61 -0.51 4.44 4.98 1z1pA1 PRO 196 HB2 0.27 0.24 0.02 -0.04 2.28 2.77 1z1pA1 PRO 196 HB3 0.18 0.20 0.11 -0.04 2.02 2.48 1z1pA1 PRO 196 HG2 0.12 -0.09 -0.25 -0.04 2.03 1.77 1z1pA1 PRO 196 HG3 0.15 -0.01 -0.10 -0.04 2.03 2.04 1z1pA1 PRO 196 HD2 -0.00 -0.00 0.12 -0.04 3.68 3.75 1z1pA1 PRO 196 HD3 0.05 0.25 0.12 -0.04 3.65 4.04 1z1pA1 ASP 197 H 0.17 0.09 0.14 -0.55 8.40 8.25 1z1pA1 ASP 197 HA 0.07 0.05 0.64 -0.75 4.63 4.63 1z1pA1 ASP 197 HB2 -0.38 -0.00 0.06 -0.04 2.71 2.35 1z1pA1 ASP 197 HB3 -0.04 0.04 0.10 -0.04 2.70 2.76 1z1pA1 ASN 198 H 0.06 0.03 0.19 -0.55 8.53 8.26 1z1pA1 ASN 198 HA 0.11 0.34 0.60 -0.75 4.76 5.05 1z1pA1 ASN 198 HB2 0.07 -0.06 0.17 -0.04 2.88 3.02 1z1pA1 ASN 198 HB3 0.09 0.05 0.11 -0.04 2.79 3.01 1z1pA1 ASN 198 HD21 0.03 -0.02 0.07 -0.04 7.03 7.07 1z1pA1 ASN 198 HD22 0.04 -0.00 0.06 -0.04 7.74 7.80 1z1pA1 HIS 199 H -0.01 0.48 0.47 -0.55 8.41 8.80 1z1pA1 HIS 199 HA 0.09 0.08 0.55 -0.75 4.63 4.60 1z1pA1 HIS 199 HB2 -0.11 0.15 0.26 -0.04 3.26 3.51 1z1pA1 HIS 199 HB3 -0.10 0.07 -0.21 -0.04 3.20 2.92 1z1pA1 HIS 199 HD2 -0.11 0.01 -0.02 -0.04 6.97 6.80 1z1pA1 HIS 199 HE1 0.12 -0.02 -0.05 -0.04 7.75 7.77 1z1pA1 TYR 200 H -0.16 0.59 0.40 -0.55 8.29 8.57 1z1pA1 TYR 200 HA -0.31 0.24 0.87 -0.75 4.56 4.61 1z1pA1 TYR 200 HB2 -0.62 0.00 0.03 -0.04 3.06 2.43 1z1pA1 TYR 200 HB3 -0.34 -0.01 -0.13 -0.04 2.98 2.46 1z1pA1 TYR 200 HD2 -0.11 0.03 -0.30 -0.04 7.15 6.73 1z1pA1 TYR 200 HE2 -0.03 -0.01 -0.13 -0.04 6.85 6.65 1z1pA1 LEU 201 H -0.14 0.55 0.41 -0.55 8.37 8.64 1z1pA1 LEU 201 HA -0.24 0.22 0.83 -0.75 4.35 4.41 1z1pA1 LEU 201 HB2 -0.20 -0.07 0.08 -0.04 1.64 1.42 1z1pA1 LEU 201 HB3 -0.17 0.03 -0.12 -0.04 1.64 1.33 1z1pA1 LEU 201 HG -0.07 0.01 -0.13 -0.04 1.64 1.41 1z1pA1 LEU 201 HD13 -0.10 -0.00 -0.12 -0.04 0.93 0.67 1z1pA1 LEU 201 HD23 -0.12 0.03 -0.19 -0.04 0.89 0.56 1z1pA1 SER 202 H -0.15 0.83 0.32 -0.55 8.46 8.91 1z1pA1 SER 202 HA -0.05 0.08 0.75 -0.75 4.49 4.51 1z1pA1 SER 202 HB2 0.09 -0.05 0.03 -0.04 3.95 3.98 1z1pA1 SER 202 HB3 -0.06 0.06 0.23 -0.04 3.93 4.12 1z1pA1 THR 203 H -0.29 0.67 0.39 -0.55 8.28 8.50 1z1pA1 THR 203 HA -0.11 0.36 1.22 -0.75 4.39 5.11 1z1pA1 THR 203 HB -0.81 -0.04 0.04 -0.04 4.32 3.48 1z1pA1 THR 203 HG23 -0.06 0.00 -0.19 -0.04 1.22 0.93 1z1pA1 GLN 204 H 0.01 0.66 0.41 -0.55 8.47 9.00 1z1pA1 GLN 204 HA 0.06 0.06 0.79 -0.75 4.36 4.51 1z1pA1 GLN 204 HB2 0.05 -0.00 0.04 -0.04 2.15 2.20 1z1pA1 GLN 204 HB3 0.10 0.06 0.05 -0.04 2.02 2.19 1z1pA1 GLN 204 HG2 0.26 -0.05 -0.17 -0.04 2.40 2.40 1z1pA1 GLN 204 HG3 0.12 0.02 -0.09 -0.04 2.39 2.39 1z1pA1 GLN 204 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 1z1pA1 GLN 204 HE22 0.16 0.00 -0.09 -0.04 7.69 7.72 1z1pA1 SER 205 H 0.13 0.26 0.09 -0.55 8.46 8.39 1z1pA1 SER 205 HA -0.01 0.30 0.96 -0.75 4.49 5.00 1z1pA1 SER 205 HB2 0.06 -0.05 -0.35 -0.04 3.95 3.57 1z1pA1 SER 205 HB3 -0.00 -0.05 -0.16 -0.04 3.93 3.68 1z1pA1 ALA 206 H -0.03 0.73 0.35 -0.55 8.40 8.91 1z1pA1 ALA 206 HA 0.02 0.12 0.96 -0.75 4.34 4.68 1z1pA1 ALA 206 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 1z1pA1 LEU 207 H -0.08 0.17 0.18 -0.55 8.37 8.10 1z1pA1 LEU 207 HA -0.13 0.32 1.02 -0.75 4.35 4.81 1z1pA1 LEU 207 HB2 -0.64 0.06 -0.05 -0.04 1.64 0.97 1z1pA1 LEU 207 HB3 -0.76 0.03 -0.01 -0.04 1.64 0.85 1z1pA1 LEU 207 HG -0.12 -0.07 -0.27 -0.04 1.64 1.14 1z1pA1 LEU 207 HD13 -0.29 -0.01 -0.24 -0.04 0.93 0.35 1z1pA1 LEU 207 HD23 -0.17 0.00 -0.34 -0.04 0.89 0.35 1z1pA1 SER 208 H 0.02 0.63 0.38 -0.55 8.46 8.94 1z1pA1 SER 208 HA 0.18 0.16 0.75 -0.75 4.49 4.83 1z1pA1 SER 208 HB2 0.05 -0.02 0.15 -0.04 3.95 4.09 1z1pA1 SER 208 HB3 0.04 0.04 -0.22 -0.04 3.93 3.74 1z1pA1 LYS 209 H 0.07 0.24 0.21 -0.55 8.42 8.38 1z1pA1 LYS 209 HA -0.01 0.13 0.90 -0.75 4.32 4.60 1z1pA1 LYS 209 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 1z1pA1 LYS 209 HB3 0.04 0.11 -0.01 -0.04 1.79 1.88 1z1pA1 LYS 209 HG2 -0.13 -0.08 -0.27 -0.04 1.46 0.95 1z1pA1 LYS 209 HG3 -0.21 0.02 -0.03 -0.04 1.46 1.20 1z1pA1 LYS 209 HD2 -0.63 0.02 0.06 -0.04 1.69 1.11 1z1pA1 LYS 209 HD3 -0.54 0.09 0.05 -0.04 1.68 1.24 1z1pA1 LYS 209 HE2 -1.49 -0.05 -0.00 -0.04 2.99 1.41 1z1pA1 LYS 209 HE3 -0.49 -0.02 0.03 -0.04 2.99 2.47 1z1pA1 ASP 210 H 0.73 0.21 0.10 -0.55 8.40 8.89 1z1pA1 ASP 210 HA 0.02 0.15 0.64 -0.75 4.63 4.70 1z1pA1 ASP 210 HB2 -0.04 0.05 0.06 -0.04 2.71 2.74 1z1pA1 ASP 210 HB3 -0.29 0.02 0.20 -0.04 2.70 2.58 1z1pA1 PRO 211 HA 0.02 0.11 0.35 -0.51 4.44 4.40 1z1pA1 PRO 211 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1z1pA1 PRO 211 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1z1pA1 PRO 211 HG2 -0.01 -0.03 0.06 -0.04 2.03 2.01 1z1pA1 PRO 211 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 1z1pA1 PRO 211 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 1z1pA1 PRO 211 HD3 0.02 0.27 0.26 -0.04 3.65 4.15 1z1pA1 ASN 212 H -0.04 0.03 -0.35 -0.55 8.53 7.62 1z1pA1 ASN 212 HA -0.03 0.24 0.77 -0.75 4.76 4.98 1z1pA1 ASN 212 HB2 -0.05 -0.02 -0.01 -0.04 2.88 2.77 1z1pA1 ASN 212 HB3 -0.03 0.01 0.11 -0.04 2.79 2.84 1z1pA1 ASN 212 HD21 -0.01 -0.00 -0.09 -0.04 7.03 6.89 1z1pA1 ASN 212 HD22 -0.02 0.06 -0.07 -0.04 7.74 7.67 1z1pA1 GLU 213 H -0.11 0.52 -0.25 -0.55 8.60 8.21 1z1pA1 GLU 213 HA -0.14 0.04 0.74 -0.75 4.29 4.18 1z1pA1 GLU 213 HB2 -0.38 -0.09 0.03 -0.04 2.09 1.62 1z1pA1 GLU 213 HB3 -0.79 0.09 0.18 -0.04 1.99 1.43 1z1pA1 GLU 213 HG2 -0.87 -0.02 -0.06 -0.04 2.34 1.35 1z1pA1 GLU 213 HG3 -0.41 0.20 -0.19 -0.04 2.34 1.90 1z1pA1 LYS 214 H -0.06 0.08 0.20 -0.55 8.42 8.09 1z1pA1 LYS 214 HA 0.02 0.22 0.75 -0.75 4.32 4.55 1z1pA1 LYS 214 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 1z1pA1 LYS 214 HB3 0.01 -0.01 0.06 -0.04 1.79 1.80 1z1pA1 LYS 214 HG2 -0.02 0.05 -0.23 -0.04 1.46 1.23 1z1pA1 LYS 214 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.37 1z1pA1 LYS 214 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1z1pA1 LYS 214 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 1z1pA1 LYS 214 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1z1pA1 LYS 214 HE3 0.00 0.13 -0.18 -0.04 2.99 2.90 1z1pA1 ARG 215 H -0.02 -0.05 0.02 -0.55 8.46 7.86 1z1pA1 ARG 215 HA 0.07 0.09 0.59 -0.75 4.34 4.34 1z1pA1 ARG 215 HB2 0.03 -0.05 0.01 -0.04 1.90 1.86 1z1pA1 ARG 215 HB3 0.10 0.13 0.09 -0.04 1.80 2.08 1z1pA1 ARG 215 HG2 0.04 0.05 0.04 -0.04 1.67 1.76 1z1pA1 ARG 215 HG3 0.01 -0.10 0.04 -0.04 1.67 1.58 1z1pA1 ARG 215 HD2 0.05 0.05 -0.00 -0.04 3.22 3.27 1z1pA1 ARG 215 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 1z1pA1 ASP 216 H 0.15 0.16 0.20 -0.55 8.40 8.37 1z1pA1 ASP 216 HA 0.23 0.08 0.50 -0.75 4.63 4.69 1z1pA1 ASP 216 HB2 0.14 0.03 0.23 -0.04 2.71 3.08 1z1pA1 ASP 216 HB3 0.28 -0.00 0.30 -0.04 2.70 3.24 1z1pA1 HIS 217 H -0.05 0.26 0.30 -0.55 8.41 8.37 1z1pA1 HIS 217 HA -0.17 0.08 0.83 -0.75 4.63 4.62 1z1pA1 HIS 217 HB2 -0.16 0.17 0.21 -0.04 3.26 3.44 1z1pA1 HIS 217 HB3 -0.01 -0.03 -0.35 -0.04 3.20 2.77 1z1pA1 HIS 217 HD2 -0.13 -0.01 -0.14 -0.04 6.97 6.64 1z1pA1 HIS 217 HE1 -0.06 0.17 0.05 -0.04 7.75 7.87 1z1pA1 MET 218 H -0.50 0.62 0.34 -0.55 8.47 8.38 1z1pA1 MET 218 HA -0.52 0.20 0.85 -0.75 4.52 4.30 1z1pA1 MET 218 HB2 -1.40 0.02 -0.12 -0.04 2.15 0.60 1z1pA1 MET 218 HB3 -0.88 -0.06 -0.01 -0.04 2.03 1.03 1z1pA1 MET 218 HG2 -0.03 -0.01 -0.49 -0.04 2.63 2.06 1z1pA1 MET 218 HG3 -0.08 0.08 -0.03 -0.04 2.56 2.49 1z1pA1 MET 218 HE3 -0.05 -0.01 -0.25 -0.04 2.10 1.75 1z1pA1 VAL 219 H -0.05 0.60 0.32 -0.55 8.24 8.55 1z1pA1 VAL 219 HA -0.05 0.21 1.06 -0.75 4.13 4.60 1z1pA1 VAL 219 HB 0.02 -0.05 -0.15 -0.04 2.12 1.90 1z1pA1 VAL 219 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 1z1pA1 VAL 219 HG23 0.05 -0.02 -0.11 -0.04 0.95 0.82 1z1pA1 LEU 220 H -0.05 0.83 0.39 -0.55 8.37 9.00 1z1pA1 LEU 220 HA -0.05 0.32 1.09 -0.75 4.35 4.96 1z1pA1 LEU 220 HB2 0.06 -0.03 -0.29 -0.04 1.64 1.33 1z1pA1 LEU 220 HB3 0.14 -0.01 -0.04 -0.04 1.64 1.70 1z1pA1 LEU 220 HG -0.07 0.03 -0.20 -0.04 1.64 1.36 1z1pA1 LEU 220 HD13 0.02 -0.01 -0.23 -0.04 0.93 0.67 1z1pA1 LEU 220 HD23 -0.03 0.00 -0.55 -0.04 0.89 0.27 1z1pA1 LEU 221 H -0.07 0.58 0.34 -0.55 8.37 8.68 1z1pA1 LEU 221 HA -0.18 0.30 1.03 -0.75 4.35 4.74 1z1pA1 LEU 221 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.53 1z1pA1 LEU 221 HB3 -0.05 -0.05 0.16 -0.04 1.64 1.66 1z1pA1 LEU 221 HG -0.32 0.01 -0.27 -0.04 1.64 1.03 1z1pA1 LEU 221 HD13 -0.25 0.05 0.03 -0.04 0.93 0.72 1z1pA1 LEU 221 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.92 1z1pA1 GLU 222 H -0.38 0.71 0.38 -0.55 8.60 8.77 1z1pA1 GLU 222 HA -0.17 0.23 1.04 -0.75 4.29 4.64 1z1pA1 GLU 222 HB2 -0.12 -0.08 -0.32 -0.04 2.09 1.53 1z1pA1 GLU 222 HB3 -0.15 -0.03 -0.04 -0.04 1.99 1.73 1z1pA1 GLU 222 HG2 -0.07 0.01 -0.22 -0.04 2.34 2.01 1z1pA1 GLU 222 HG3 -0.06 0.15 0.01 -0.04 2.34 2.40 1z1pA1 PHE 223 H 0.03 0.50 0.35 -0.55 8.34 8.67 1z1pA1 PHE 223 HA 0.00 0.53 1.04 -0.75 4.62 5.44 1z1pA1 PHE 223 HB2 -0.01 -0.11 0.12 -0.04 3.15 3.11 1z1pA1 PHE 223 HB3 -0.00 0.05 0.04 -0.04 3.06 3.12 1z1pA1 PHE 223 HD2 0.02 0.10 -0.11 -0.04 7.28 7.25 1z1pA1 PHE 223 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.22 1z1pA1 PHE 223 HZ -0.02 -0.04 -0.07 -0.04 7.32 7.15 1z1pA1 VAL 224 H 0.10 0.68 0.37 -0.55 8.24 8.84 1z1pA1 VAL 224 HA -0.03 0.34 1.09 -0.75 4.13 4.77 1z1pA1 VAL 224 HB -0.02 -0.03 -0.00 -0.04 2.12 2.02 1z1pA1 VAL 224 HG13 -0.12 -0.02 -0.22 -0.04 0.97 0.57 1z1pA1 VAL 224 HG23 -0.05 0.00 -0.35 -0.04 0.95 0.50 1z1pA1 THR 225 H -0.09 0.57 0.32 -0.55 8.28 8.54 1z1pA1 THR 225 HA -0.11 0.22 1.14 -0.75 4.39 4.89 1z1pA1 THR 225 HB -0.08 -0.08 0.11 -0.04 4.32 4.23 1z1pA1 THR 225 HG23 -0.09 0.08 0.02 -0.04 1.22 1.20 1z1pA1 ALA 226 H -0.36 0.62 0.30 -0.55 8.40 8.42 1z1pA1 ALA 226 HA -0.38 0.16 0.82 -0.75 4.34 4.19 1z1pA1 ALA 226 HB3 -0.97 -0.02 0.08 -0.04 1.41 0.46 1z1pA1 ALA 227 H -0.49 0.74 0.50 -0.55 8.40 8.60 1z1pA1 ALA 227 HA -0.23 0.08 0.60 -0.75 4.34 4.04 1z1pA1 ALA 227 HB3 -0.50 -0.00 -0.03 -0.04 1.41 0.84 1z1pA1 GLY 228 H -0.09 0.19 0.15 -0.55 8.43 8.14 1z1pA1 GLY 228 HA2 0.18 0.01 0.34 -0.51 4.01 4.04 1z1pA1 GLY 228 HA3 0.09 0.13 0.80 -0.51 4.01 4.52 1z1pA1 ILE 229 H -0.01 0.09 -0.11 -0.55 8.25 7.68 1z1pA1 ILE 229 HA 0.03 0.20 0.93 -0.75 4.18 4.59 1z1pA1 ILE 229 HB -0.04 -0.04 -0.03 -0.04 1.89 1.73 1z1pA1 ILE 229 HG12 -0.10 -0.02 -0.27 -0.04 1.49 1.06 1z1pA1 ILE 229 HG13 -0.39 -0.02 -0.09 -0.04 1.21 0.68 1z1pA1 ILE 229 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 1z1pA1 ILE 229 HD13 -0.11 0.08 -0.03 -0.04 0.88 0.78 1z1pA1 THR 230 H 0.06 0.12 0.02 -0.55 8.28 7.94 1z1pA1 THR 230 HA 0.04 0.06 0.16 -0.75 4.39 3.89 1z1pA1 THR 230 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1z1pA1 THR 230 HG23 0.11 0.00 -0.08 -0.04 1.22 1.20