============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 8 0.840 3.386 9.769 119.307 -99.200 -91.000 HIS 11 0.900 12.505 15.549 125.264 -99.200 -91.000 TYR 13 0.840 19.197 23.762 117.316 -99.200 -91.000 PHE 15 1.000 19.482 18.567 126.057 -99.200 -91.000 TYR 34 0.840 18.566 6.383 112.084 -99.200 -91.000 PHE 43 1.000 26.716 17.198 120.445 -99.200 -91.000 PHE 44 1.000 30.205 16.256 117.729 -99.200 -91.000 HIS 47 0.900 32.181 16.244 125.425 -99.200 -91.000 PHE 48 1.000 35.951 17.008 125.721 -99.200 -91.000 HIS 51 0.900 41.682 16.315 120.702 -99.200 -91.000 PHE 70 1.000 5.686 11.228 125.972 -99.200 -91.000 TYR 80 0.840 6.436 8.392 129.504 -99.200 -91.000 TYR 81 0.840 12.021 15.182 136.526 -99.200 -91.000 PHE 82 1.000 17.709 10.051 133.123 -99.200 -91.000 PHE 90 1.000 28.199 6.691 128.883 -99.200 -91.000 HIS 103 0.900 18.603 -1.546 119.580 -99.200 -91.000 PHE 106 1.000 6.387 -1.201 130.326 -99.200 -91.000 TRP 114 1.040 5.938 5.038 133.013 -99.200 -91.000 TRP6 114 1.020 4.904 4.014 131.151 -99.200 -91.000 PHE 116 1.000 10.449 3.058 129.275 -99.200 -91.000 HIS 119 0.900 20.841 -3.062 126.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u1zC1 ASP 3 HA -0.04 0.02 0.24 -0.75 4.63 4.10 1u1zC1 ASP 3 HB2 -0.01 -0.11 0.20 -0.04 2.71 2.74 1u1zC1 ASP 3 HB3 -0.01 0.08 0.11 -0.04 2.70 2.84 1u1zC1 ILE 4 H -0.02 0.16 0.16 -0.55 8.25 8.00 1u1zC1 ILE 4 HA -0.02 0.12 0.35 -0.75 4.18 3.88 1u1zC1 ILE 4 HB -0.02 0.08 0.21 -0.04 1.89 2.12 1u1zC1 ILE 4 HG12 0.01 -0.02 0.04 -0.04 1.49 1.47 1u1zC1 ILE 4 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 1u1zC1 ILE 4 HG23 -0.00 -0.01 -0.01 -0.04 0.93 0.88 1u1zC1 ILE 4 HD13 -0.01 -0.01 0.08 -0.04 0.88 0.90 1u1zC1 ASN 5 H -0.00 0.06 -0.15 -0.55 8.53 7.89 1u1zC1 ASN 5 HA -0.00 0.12 0.42 -0.75 4.76 4.54 1u1zC1 ASN 5 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 1u1zC1 ASN 5 HB3 -0.00 0.08 -0.05 -0.04 2.79 2.78 1u1zC1 ASN 5 HD21 -0.00 0.01 0.01 -0.04 7.03 7.00 1u1zC1 ASN 5 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 1u1zC1 GLU 6 H 0.02 0.13 -0.24 -0.55 8.60 7.96 1u1zC1 GLU 6 HA 0.05 0.08 0.42 -0.75 4.29 4.09 1u1zC1 GLU 6 HB2 0.04 0.20 0.13 -0.04 2.09 2.42 1u1zC1 GLU 6 HB3 0.12 0.01 -0.03 -0.04 1.99 2.05 1u1zC1 GLU 6 HG2 0.07 0.01 0.01 -0.04 2.34 2.39 1u1zC1 GLU 6 HG3 0.03 -0.11 -0.00 -0.04 2.34 2.22 1u1zC1 ILE 7 H 0.03 0.61 -0.08 -0.55 8.25 8.26 1u1zC1 ILE 7 HA 0.09 -0.00 0.34 -0.75 4.18 3.85 1u1zC1 ILE 7 HB -0.00 0.11 0.14 -0.04 1.89 2.10 1u1zC1 ILE 7 HG12 -0.03 -0.07 -0.08 -0.04 1.49 1.27 1u1zC1 ILE 7 HG13 -0.02 0.32 -0.02 -0.04 1.21 1.45 1u1zC1 ILE 7 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 1u1zC1 ILE 7 HD13 -0.07 -0.07 -0.42 -0.04 0.88 0.27 1u1zC1 ARG 8 H 0.02 0.50 -0.24 -0.55 8.46 8.17 1u1zC1 ARG 8 HA 0.01 0.10 0.48 -0.75 4.34 4.17 1u1zC1 ARG 8 HB2 -0.00 0.03 0.11 -0.04 1.90 1.99 1u1zC1 ARG 8 HB3 -0.00 0.00 0.17 -0.04 1.80 1.93 1u1zC1 ARG 8 HG2 0.02 -0.01 0.01 -0.04 1.67 1.64 1u1zC1 ARG 8 HG3 0.01 0.20 0.09 -0.04 1.67 1.93 1u1zC1 ARG 8 HD2 0.03 0.05 0.05 -0.04 3.22 3.31 1u1zC1 ARG 8 HD3 0.04 -0.10 0.01 -0.04 3.22 3.12 1u1zC1 GLU 9 H -0.00 0.47 -0.70 -0.55 8.60 7.82 1u1zC1 GLU 9 HA -0.17 0.09 0.67 -0.75 4.29 4.13 1u1zC1 GLU 9 HB2 -0.18 0.25 0.15 -0.04 2.09 2.28 1u1zC1 GLU 9 HB3 -0.46 -0.06 0.04 -0.04 1.99 1.46 1u1zC1 GLU 9 HG2 -0.12 -0.04 0.03 -0.04 2.34 2.16 1u1zC1 GLU 9 HG3 -0.07 0.12 -0.00 -0.04 2.34 2.35 1u1zC1 TYR 10 H 0.03 0.33 0.01 -0.55 8.29 8.12 1u1zC1 TYR 10 HA -0.29 0.29 0.97 -0.75 4.56 4.77 1u1zC1 TYR 10 HB2 -0.04 -0.01 0.10 -0.04 3.06 3.07 1u1zC1 TYR 10 HB3 -0.01 -0.04 0.07 -0.04 2.98 2.96 1u1zC1 TYR 10 HD2 0.03 0.11 -0.09 -0.04 7.15 7.16 1u1zC1 TYR 10 HE2 0.02 -0.05 -0.13 -0.04 6.85 6.65 1u1zC1 LEU 11 H -0.02 0.32 0.15 -0.55 8.37 8.28 1u1zC1 LEU 11 HA -0.02 0.21 0.97 -0.75 4.35 4.76 1u1zC1 LEU 11 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 1u1zC1 LEU 11 HB3 0.08 -0.17 0.02 -0.04 1.64 1.52 1u1zC1 LEU 11 HG 0.03 0.02 -0.09 -0.04 1.64 1.56 1u1zC1 LEU 11 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 1u1zC1 LEU 11 HD23 0.09 0.06 -0.03 -0.04 0.89 0.97 1u1zC1 PRO 12 HA -0.01 0.21 0.56 -0.51 4.44 4.68 1u1zC1 PRO 12 HB2 -0.03 -0.09 -0.05 -0.04 2.28 2.06 1u1zC1 PRO 12 HB3 -0.03 0.14 -0.02 -0.04 2.02 2.06 1u1zC1 PRO 12 HG2 -0.04 -0.08 -0.03 -0.04 2.03 1.84 1u1zC1 PRO 12 HG3 0.07 -0.01 -0.09 -0.04 2.03 1.95 1u1zC1 PRO 12 HD2 0.36 -0.03 0.23 -0.04 3.68 4.19 1u1zC1 PRO 12 HD3 -0.09 0.45 0.07 -0.04 3.65 4.04 1u1zC1 HIS 13 H 0.60 0.02 -0.21 -0.55 8.41 8.27 1u1zC1 HIS 13 HA 0.06 -0.02 0.24 -0.75 4.63 4.16 1u1zC1 HIS 13 HB2 0.06 -0.06 -0.06 -0.04 3.26 3.16 1u1zC1 HIS 13 HB3 0.11 0.14 -0.14 -0.04 3.20 3.28 1u1zC1 HIS 13 HD2 0.19 0.10 0.03 -0.04 6.97 7.25 1u1zC1 HIS 13 HE1 0.17 -0.00 0.01 -0.04 7.75 7.88 1u1zC1 ARG 14 H 0.13 0.15 0.07 -0.55 8.46 8.26 1u1zC1 ARG 14 HA 0.11 0.18 0.65 -0.75 4.34 4.53 1u1zC1 ARG 14 HB2 0.07 0.00 -0.01 -0.04 1.90 1.91 1u1zC1 ARG 14 HB3 0.10 -0.11 0.14 -0.04 1.80 1.89 1u1zC1 ARG 14 HG2 0.05 0.33 -0.41 -0.04 1.67 1.60 1u1zC1 ARG 14 HG3 0.04 -0.06 -0.04 -0.04 1.67 1.57 1u1zC1 ARG 14 HD2 0.06 -0.17 0.08 -0.04 3.22 3.15 1u1zC1 ARG 14 HD3 0.07 0.17 0.21 -0.04 3.22 3.63 1u1zC1 TYR 15 H 0.21 0.18 0.13 -0.55 8.29 8.26 1u1zC1 TYR 15 HA 0.07 -0.09 0.49 -0.75 4.56 4.28 1u1zC1 TYR 15 HB2 0.03 0.02 0.15 -0.04 3.06 3.22 1u1zC1 TYR 15 HB3 0.03 0.04 0.12 -0.04 2.98 3.13 1u1zC1 TYR 15 HD2 0.03 0.00 -0.08 -0.04 7.15 7.06 1u1zC1 TYR 15 HE2 0.02 0.00 0.01 -0.04 6.85 6.84 1u1zC1 PRO 16 HA -0.65 -0.01 0.36 -0.51 4.44 3.63 1u1zC1 PRO 16 HB2 -0.38 -0.01 0.20 -0.04 2.28 2.05 1u1zC1 PRO 16 HB3 -1.29 0.01 0.10 -0.04 2.02 0.80 1u1zC1 PRO 16 HG2 0.03 0.05 -0.05 -0.04 2.03 2.02 1u1zC1 PRO 16 HG3 -0.13 0.02 0.05 -0.04 2.03 1.92 1u1zC1 PRO 16 HD2 -0.02 0.12 0.22 -0.04 3.68 3.96 1u1zC1 PRO 16 HD3 -0.12 0.09 0.12 -0.04 3.65 3.70 1u1zC1 PHE 17 H 0.12 0.82 0.26 -0.55 8.34 8.99 1u1zC1 PHE 17 HA -0.04 0.19 0.79 -0.75 4.62 4.81 1u1zC1 PHE 17 HB2 -0.03 0.01 -0.13 -0.04 3.15 2.96 1u1zC1 PHE 17 HB3 0.05 -0.04 0.11 -0.04 3.06 3.14 1u1zC1 PHE 17 HD2 0.00 0.01 -0.08 -0.04 7.28 7.18 1u1zC1 PHE 17 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.25 1u1zC1 PHE 17 HZ -0.06 -0.03 -0.05 -0.04 7.32 7.13 1u1zC1 LEU 18 H 0.05 0.09 -0.23 -0.55 8.37 7.73 1u1zC1 LEU 18 HA 0.06 0.16 0.60 -0.75 4.35 4.41 1u1zC1 LEU 18 HB2 0.11 0.03 -0.32 -0.04 1.64 1.42 1u1zC1 LEU 18 HB3 0.08 -0.07 0.00 -0.04 1.64 1.61 1u1zC1 LEU 18 HG 0.01 -0.04 -0.17 -0.04 1.64 1.40 1u1zC1 LEU 18 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.80 1u1zC1 LEU 18 HD23 0.05 0.05 -0.06 -0.04 0.89 0.88 1u1zC1 LEU 19 H -0.08 0.26 -0.12 -0.55 8.37 7.88 1u1zC1 LEU 19 HA -0.06 0.20 0.81 -0.75 4.35 4.55 1u1zC1 LEU 19 HB2 -0.15 0.07 -0.10 -0.04 1.64 1.41 1u1zC1 LEU 19 HB3 -0.13 -0.02 0.06 -0.04 1.64 1.51 1u1zC1 LEU 19 HG -0.27 -0.05 -0.64 -0.04 1.64 0.64 1u1zC1 LEU 19 HD13 -0.48 0.01 -0.11 -0.04 0.93 0.32 1u1zC1 LEU 19 HD23 -0.17 0.05 -0.24 -0.04 0.89 0.49 1u1zC1 VAL 20 H -0.05 0.26 -0.40 -0.55 8.24 7.50 1u1zC1 VAL 20 HA -0.06 0.14 0.60 -0.75 4.13 4.06 1u1zC1 VAL 20 HB -0.08 0.01 -0.01 -0.04 2.12 2.00 1u1zC1 VAL 20 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.64 1u1zC1 VAL 20 HG23 -0.11 0.01 -0.35 -0.04 0.95 0.46 1u1zC1 ASP 21 H -0.08 0.42 0.35 -0.55 8.40 8.54 1u1zC1 ASP 21 HA -0.05 0.16 0.76 -0.75 4.63 4.74 1u1zC1 ASP 21 HB2 -0.04 -0.00 0.13 -0.04 2.71 2.75 1u1zC1 ASP 21 HB3 -0.03 -0.00 0.11 -0.04 2.70 2.74 1u1zC1 ARG 22 H -0.31 0.33 0.11 -0.55 8.46 8.03 1u1zC1 ARG 22 HA -0.18 0.10 0.36 -0.75 4.34 3.86 1u1zC1 ARG 22 HB2 -0.30 0.17 -0.15 -0.04 1.90 1.57 1u1zC1 ARG 22 HB3 -1.08 -0.09 -0.12 -0.04 1.80 0.47 1u1zC1 ARG 22 HG2 -0.18 -0.00 -0.38 -0.04 1.67 1.06 1u1zC1 ARG 22 HG3 -0.12 0.05 0.05 -0.04 1.67 1.61 1u1zC1 ARG 22 HD2 0.04 -0.06 -0.11 -0.04 3.22 3.05 1u1zC1 ARG 22 HD3 0.02 0.05 -0.07 -0.04 3.22 3.18 1u1zC1 VAL 23 H -0.11 0.30 0.08 -0.55 8.24 7.96 1u1zC1 VAL 23 HA -0.08 0.09 1.02 -0.75 4.13 4.41 1u1zC1 VAL 23 HB -0.06 0.05 0.13 -0.04 2.12 2.20 1u1zC1 VAL 23 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.66 1u1zC1 VAL 23 HG23 -0.08 0.00 -0.13 -0.04 0.95 0.71 1u1zC1 VAL 24 H 0.01 0.28 0.30 -0.55 8.24 8.28 1u1zC1 VAL 24 HA 0.02 0.10 0.58 -0.75 4.13 4.08 1u1zC1 VAL 24 HB 0.07 -0.01 0.03 -0.04 2.12 2.17 1u1zC1 VAL 24 HG13 0.22 -0.01 -0.08 -0.04 0.97 1.06 1u1zC1 VAL 24 HG23 0.07 0.04 -0.12 -0.04 0.95 0.89 1u1zC1 GLU 25 H -0.00 0.51 0.18 -0.55 8.60 8.74 1u1zC1 GLU 25 HA -0.01 0.14 0.63 -0.75 4.29 4.31 1u1zC1 GLU 25 HB2 -0.00 0.11 -0.10 -0.04 2.09 2.05 1u1zC1 GLU 25 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 1u1zC1 GLU 25 HG2 -0.02 -0.06 -0.46 -0.04 2.34 1.75 1u1zC1 GLU 25 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.28 1u1zC1 LEU 26 H -0.02 0.25 0.05 -0.55 8.37 8.10 1u1zC1 LEU 26 HA -0.03 0.21 1.02 -0.75 4.35 4.80 1u1zC1 LEU 26 HB2 -0.06 0.02 -0.04 -0.04 1.64 1.52 1u1zC1 LEU 26 HB3 -0.04 0.00 0.19 -0.04 1.64 1.74 1u1zC1 LEU 26 HG -0.04 -0.11 -0.06 -0.04 1.64 1.38 1u1zC1 LEU 26 HD13 -0.05 0.05 -0.08 -0.04 0.93 0.81 1u1zC1 LEU 26 HD23 -0.12 0.02 -0.02 -0.04 0.89 0.72 1u1zC1 ASP 27 H -0.01 0.43 0.07 -0.55 8.40 8.35 1u1zC1 ASP 27 HA -0.00 0.11 0.77 -0.75 4.63 4.75 1u1zC1 ASP 27 HB2 -0.01 0.04 0.04 -0.04 2.71 2.75 1u1zC1 ASP 27 HB3 -0.00 0.10 0.16 -0.04 2.70 2.92 1u1zC1 ILE 28 H -0.01 0.37 0.10 -0.55 8.25 8.16 1u1zC1 ILE 28 HA 0.00 0.10 0.34 -0.75 4.18 3.87 1u1zC1 ILE 28 HB -0.01 0.06 0.10 -0.04 1.89 2.00 1u1zC1 ILE 28 HG12 -0.00 -0.01 -0.05 -0.04 1.49 1.39 1u1zC1 ILE 28 HG13 -0.01 0.04 0.07 -0.04 1.21 1.28 1u1zC1 ILE 28 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1u1zC1 ILE 28 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1u1zC1 GLU 29 H 0.00 0.01 -0.23 -0.55 8.60 7.83 1u1zC1 GLU 29 HA 0.00 0.17 0.53 -0.75 4.29 4.24 1u1zC1 GLU 29 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 1u1zC1 GLU 29 HB3 0.01 0.05 0.03 -0.04 1.99 2.03 1u1zC1 GLU 29 HG2 0.00 0.07 0.01 -0.04 2.34 2.38 1u1zC1 GLU 29 HG3 0.00 -0.09 0.04 -0.04 2.34 2.25 1u1zC1 GLY 30 H 0.01 0.02 -0.13 -0.55 8.43 7.79 1u1zC1 GLY 30 HA2 0.03 0.11 0.50 -0.51 4.01 4.14 1u1zC1 GLY 30 HA3 0.02 -0.06 0.28 -0.51 4.01 3.75 1u1zC1 LYS 31 H 0.03 0.08 -0.53 -0.55 8.42 7.44 1u1zC1 LYS 31 HA 0.06 0.03 0.27 -0.75 4.32 3.92 1u1zC1 LYS 31 HB2 0.18 0.22 0.04 -0.04 1.87 2.26 1u1zC1 LYS 31 HB3 0.19 -0.12 0.17 -0.04 1.79 1.98 1u1zC1 LYS 31 HG2 -0.05 0.09 -0.01 -0.04 1.46 1.46 1u1zC1 LYS 31 HG3 0.03 0.11 -0.35 -0.04 1.46 1.21 1u1zC1 LYS 31 HD2 0.16 0.01 -0.08 -0.04 1.69 1.73 1u1zC1 LYS 31 HD3 -0.31 -0.06 -0.06 -0.04 1.68 1.21 1u1zC1 LYS 31 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1u1zC1 LYS 31 HE3 -0.05 -0.08 -0.03 -0.04 2.99 2.80 1u1zC1 ARG 32 H 0.05 0.38 0.06 -0.55 8.46 8.40 1u1zC1 ARG 32 HA 0.12 0.16 0.86 -0.75 4.34 4.72 1u1zC1 ARG 32 HB2 0.05 0.06 0.17 -0.04 1.90 2.14 1u1zC1 ARG 32 HB3 0.07 0.13 -0.24 -0.04 1.80 1.72 1u1zC1 ARG 32 HG2 0.01 -0.09 -0.06 -0.04 1.67 1.49 1u1zC1 ARG 32 HG3 -0.02 -0.03 -0.29 -0.04 1.67 1.29 1u1zC1 ARG 32 HD2 -0.02 -0.07 -0.07 -0.04 3.22 3.02 1u1zC1 ARG 32 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 1u1zC1 ILE 33 H 0.03 0.67 0.42 -0.55 8.25 8.82 1u1zC1 ILE 33 HA -0.02 0.18 1.07 -0.75 4.18 4.65 1u1zC1 ILE 33 HB -0.02 0.01 -0.16 -0.04 1.89 1.67 1u1zC1 ILE 33 HG12 -0.03 -0.05 -0.22 -0.04 1.49 1.15 1u1zC1 ILE 33 HG13 -0.04 0.04 0.06 -0.04 1.21 1.23 1u1zC1 ILE 33 HG23 -0.03 0.05 -0.12 -0.04 0.93 0.79 1u1zC1 ILE 33 HD13 -0.08 0.02 -0.10 -0.04 0.88 0.68 1u1zC1 ARG 34 H -0.02 0.70 0.40 -0.55 8.46 8.99 1u1zC1 ARG 34 HA 0.06 0.37 1.16 -0.75 4.34 5.19 1u1zC1 ARG 34 HB2 -0.02 -0.08 0.22 -0.04 1.90 1.98 1u1zC1 ARG 34 HB3 0.04 -0.01 0.07 -0.04 1.80 1.86 1u1zC1 ARG 34 HG2 -0.46 0.11 0.04 -0.04 1.67 1.32 1u1zC1 ARG 34 HG3 -0.17 -0.04 -0.17 -0.04 1.67 1.25 1u1zC1 ARG 34 HD2 -0.19 0.01 -0.02 -0.04 3.22 2.98 1u1zC1 ARG 34 HD3 -0.29 -0.00 -0.05 -0.04 3.22 2.84 1u1zC1 ALA 35 H 0.12 0.76 0.46 -0.55 8.40 9.19 1u1zC1 ALA 35 HA 0.01 -0.11 0.97 -0.75 4.34 4.46 1u1zC1 ALA 35 HB3 -0.06 0.06 0.07 -0.04 1.41 1.44 1u1zC1 TYR 36 H -0.23 0.62 0.45 -0.55 8.29 8.58 1u1zC1 TYR 36 HA 0.00 0.23 0.88 -0.75 4.56 4.92 1u1zC1 TYR 36 HB2 0.01 0.08 -0.06 -0.04 3.06 3.05 1u1zC1 TYR 36 HB3 0.02 0.00 -0.16 -0.04 2.98 2.81 1u1zC1 TYR 36 HD2 0.02 -0.04 -0.38 -0.04 7.15 6.71 1u1zC1 TYR 36 HE2 0.01 0.00 -0.13 -0.04 6.85 6.69 1u1zC1 LYS 37 H 0.20 0.68 0.29 -0.55 8.42 9.03 1u1zC1 LYS 37 HA 0.08 -0.09 0.86 -0.75 4.32 4.42 1u1zC1 LYS 37 HB2 0.01 0.21 -0.13 -0.04 1.87 1.92 1u1zC1 LYS 37 HB3 0.05 -0.02 0.09 -0.04 1.79 1.87 1u1zC1 LYS 37 HG2 0.04 -0.04 -0.13 -0.04 1.46 1.28 1u1zC1 LYS 37 HG3 -0.01 0.07 -0.14 -0.04 1.46 1.34 1u1zC1 LYS 37 HD2 0.06 -0.07 -0.29 -0.04 1.69 1.34 1u1zC1 LYS 37 HD3 0.09 -0.00 -1.13 -0.04 1.68 0.60 1u1zC1 LYS 37 HE2 0.06 -0.00 -0.14 -0.04 2.99 2.87 1u1zC1 LYS 37 HE3 0.15 -0.11 -0.16 -0.04 2.99 2.83 1u1zC1 ASN 38 H 0.15 0.14 0.09 -0.55 8.53 8.36 1u1zC1 ASN 38 HA 0.12 0.11 0.69 -0.75 4.76 4.92 1u1zC1 ASN 38 HB2 0.13 -0.02 0.13 -0.04 2.88 3.07 1u1zC1 ASN 38 HB3 0.09 0.03 -0.10 -0.04 2.79 2.77 1u1zC1 ASN 38 HD21 0.14 0.02 -0.04 -0.04 7.03 7.11 1u1zC1 ASN 38 HD22 0.11 -0.00 -0.02 -0.04 7.74 7.78 1u1zC1 VAL 39 H 0.09 0.59 0.25 -0.55 8.24 8.62 1u1zC1 VAL 39 HA 0.18 0.12 0.67 -0.75 4.13 4.34 1u1zC1 VAL 39 HB 0.12 0.05 0.15 -0.04 2.12 2.40 1u1zC1 VAL 39 HG13 0.36 -0.03 -0.38 -0.04 0.97 0.89 1u1zC1 VAL 39 HG23 0.12 -0.01 -0.15 -0.04 0.95 0.87 1u1zC1 SER 40 H 0.17 0.27 0.12 -0.55 8.46 8.47 1u1zC1 SER 40 HA 0.04 0.16 0.96 -0.75 4.49 4.90 1u1zC1 SER 40 HB2 0.05 0.08 -0.15 -0.04 3.95 3.89 1u1zC1 SER 40 HB3 0.06 0.06 -0.09 -0.04 3.93 3.92 1u1zC1 ILE 41 H -0.06 0.20 0.15 -0.55 8.25 7.99 1u1zC1 ILE 41 HA -0.49 0.12 0.49 -0.75 4.18 3.55 1u1zC1 ILE 41 HB -0.21 0.03 0.12 -0.04 1.89 1.79 1u1zC1 ILE 41 HG12 -0.14 0.03 0.02 -0.04 1.49 1.35 1u1zC1 ILE 41 HG13 -0.12 0.00 0.03 -0.04 1.21 1.08 1u1zC1 ILE 41 HG23 -0.06 0.00 -0.08 -0.04 0.93 0.74 1u1zC1 ILE 41 HD13 -0.51 0.01 0.07 -0.04 0.88 0.41 1u1zC1 ASN 42 H 0.00 -0.02 -0.33 -0.55 8.53 7.64 1u1zC1 ASN 42 HA 0.00 0.19 0.49 -0.75 4.76 4.69 1u1zC1 ASN 42 HB2 -0.00 -0.03 0.05 -0.04 2.88 2.86 1u1zC1 ASN 42 HB3 0.01 -0.01 0.07 -0.04 2.79 2.81 1u1zC1 ASN 42 HD21 0.00 0.01 0.04 -0.04 7.03 7.05 1u1zC1 ASN 42 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 1u1zC1 GLU 43 H 0.06 0.33 -0.72 -0.55 8.60 7.73 1u1zC1 GLU 43 HA -0.04 0.22 0.84 -0.75 4.29 4.56 1u1zC1 GLU 43 HB2 -0.54 0.04 0.05 -0.04 2.09 1.60 1u1zC1 GLU 43 HB3 -0.53 -0.03 0.05 -0.04 1.99 1.44 1u1zC1 GLU 43 HG2 0.01 0.07 -0.05 -0.04 2.34 2.33 1u1zC1 GLU 43 HG3 0.03 -0.08 -0.16 -0.04 2.34 2.08 1u1zC1 PRO 44 HA -0.03 0.10 0.44 -0.51 4.44 4.44 1u1zC1 PRO 44 HB2 0.00 0.06 0.03 -0.04 2.28 2.32 1u1zC1 PRO 44 HB3 0.07 0.04 0.10 -0.04 2.02 2.19 1u1zC1 PRO 44 HG2 -0.05 0.06 0.07 -0.04 2.03 2.06 1u1zC1 PRO 44 HG3 -0.14 0.05 0.09 -0.04 2.03 1.99 1u1zC1 PRO 44 HD2 -0.07 0.09 0.21 -0.04 3.68 3.87 1u1zC1 PRO 44 HD3 0.11 0.18 0.20 -0.04 3.65 4.10 1u1zC1 PHE 45 H -0.52 0.11 -0.26 -0.55 8.34 7.11 1u1zC1 PHE 45 HA -0.08 0.17 0.60 -0.75 4.62 4.55 1u1zC1 PHE 45 HB2 -0.24 0.03 0.04 -0.04 3.15 2.94 1u1zC1 PHE 45 HB3 -0.20 0.03 0.02 -0.04 3.06 2.87 1u1zC1 PHE 45 HD2 -0.44 0.05 -0.25 -0.04 7.28 6.60 1u1zC1 PHE 45 HE2 -0.93 0.02 -0.15 -0.04 7.38 6.28 1u1zC1 PHE 45 HZ -0.45 -0.03 -0.11 -0.04 7.32 6.70 1u1zC1 PHE 46 H -0.51 0.26 -0.24 -0.55 8.34 7.30 1u1zC1 PHE 46 HA 0.07 0.16 0.28 -0.75 4.62 4.38 1u1zC1 PHE 46 HB2 -0.24 0.22 0.17 -0.04 3.15 3.25 1u1zC1 PHE 46 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.92 1u1zC1 PHE 46 HD2 -0.13 0.03 0.08 -0.04 7.28 7.23 1u1zC1 PHE 46 HE2 0.06 -0.02 -0.16 -0.04 7.38 7.22 1u1zC1 PHE 46 HZ 0.15 -0.04 -0.28 -0.04 7.32 7.11 1u1zC1 ASN 47 H 0.07 0.20 -0.20 -0.55 8.53 8.05 1u1zC1 ASN 47 HA 0.07 0.01 0.27 -0.75 4.76 4.35 1u1zC1 ASN 47 HB2 0.04 0.08 0.03 -0.04 2.88 2.98 1u1zC1 ASN 47 HB3 0.04 0.01 -0.07 -0.04 2.79 2.73 1u1zC1 ASN 47 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.98 1u1zC1 ASN 47 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1u1zC1 GLY 48 H 0.07 0.26 -0.63 -0.55 8.43 7.59 1u1zC1 GLY 48 HA2 0.05 0.13 0.79 -0.51 4.01 4.47 1u1zC1 GLY 48 HA3 0.04 -0.03 0.27 -0.51 4.01 3.78 1u1zC1 HIS 49 H 0.10 0.35 -0.19 -0.55 8.41 8.13 1u1zC1 HIS 49 HA -0.94 0.09 0.86 -0.75 4.63 3.89 1u1zC1 HIS 49 HB2 -0.29 -0.05 -0.17 -0.04 3.26 2.72 1u1zC1 HIS 49 HB3 -0.16 0.00 0.18 -0.04 3.20 3.19 1u1zC1 HIS 49 HD2 -0.35 -0.01 0.05 -0.04 6.97 6.62 1u1zC1 HIS 49 HE1 0.03 -0.10 -0.13 -0.04 7.75 7.51 1u1zC1 PHE 50 H 0.34 0.45 0.09 -0.55 8.34 8.67 1u1zC1 PHE 50 HA 0.05 0.15 -0.14 -0.75 4.62 3.93 1u1zC1 PHE 50 HB2 0.09 0.04 -0.06 -0.04 3.15 3.17 1u1zC1 PHE 50 HB3 0.02 0.05 0.02 -0.04 3.06 3.11 1u1zC1 PHE 50 HD2 -0.07 0.14 -0.02 -0.04 7.28 7.29 1u1zC1 PHE 50 HE2 -0.23 -0.03 -0.01 -0.04 7.38 7.08 1u1zC1 PHE 50 HZ -0.35 -0.06 0.00 -0.04 7.32 6.87 1u1zC1 PRO 51 HA 0.05 0.01 0.45 -0.51 4.44 4.44 1u1zC1 PRO 51 HB2 0.04 -0.02 0.10 -0.04 2.28 2.36 1u1zC1 PRO 51 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 1u1zC1 PRO 51 HG2 0.07 -0.03 0.11 -0.04 2.03 2.14 1u1zC1 PRO 51 HG3 0.07 0.40 0.20 -0.04 2.03 2.66 1u1zC1 PRO 51 HD2 0.20 0.05 0.13 -0.04 3.68 4.02 1u1zC1 PRO 51 HD3 0.14 0.17 -0.03 -0.04 3.65 3.89 1u1zC1 GLU 52 H -0.03 0.11 0.17 -0.55 8.60 8.31 1u1zC1 GLU 52 HA -0.15 -0.04 0.36 -0.75 4.29 3.71 1u1zC1 GLU 52 HB2 -0.16 -0.03 -0.66 -0.04 2.09 1.19 1u1zC1 GLU 52 HB3 -0.66 0.07 0.12 -0.04 1.99 1.48 1u1zC1 GLU 52 HG2 -0.25 -0.01 0.06 -0.04 2.34 2.11 1u1zC1 GLU 52 HG3 -0.16 -0.03 0.10 -0.04 2.34 2.21 1u1zC1 HIS 53 H 0.08 0.55 -0.67 -0.55 8.41 7.82 1u1zC1 HIS 53 HA 0.05 0.11 0.60 -0.75 4.63 4.64 1u1zC1 HIS 53 HB2 0.12 -0.05 0.01 -0.04 3.26 3.30 1u1zC1 HIS 53 HB3 0.06 -0.02 0.03 -0.04 3.20 3.23 1u1zC1 HIS 53 HD2 -0.05 -0.00 -0.13 -0.04 6.97 6.75 1u1zC1 HIS 53 HE1 -0.01 -0.07 0.01 -0.04 7.75 7.63 1u1zC1 PRO 54 HA 0.35 0.14 0.64 -0.51 4.44 5.05 1u1zC1 PRO 54 HB2 -0.67 -0.03 0.05 -0.04 2.28 1.59 1u1zC1 PRO 54 HB3 -0.22 -0.00 0.09 -0.04 2.02 1.85 1u1zC1 PRO 54 HG2 -0.07 0.04 0.17 -0.04 2.03 2.13 1u1zC1 PRO 54 HG3 -0.16 -0.01 0.08 -0.04 2.03 1.89 1u1zC1 PRO 54 HD2 0.05 0.13 0.06 -0.04 3.68 3.88 1u1zC1 PRO 54 HD3 -0.01 0.04 -0.01 -0.04 3.65 3.63 1u1zC1 ILE 55 H 0.55 0.70 0.52 -0.55 8.25 9.46 1u1zC1 ILE 55 HA 0.33 0.25 0.66 -0.75 4.18 4.67 1u1zC1 ILE 55 HB 0.47 0.01 0.03 -0.04 1.89 2.36 1u1zC1 ILE 55 HG12 0.20 0.08 -0.16 -0.04 1.49 1.56 1u1zC1 ILE 55 HG13 0.32 0.10 -0.79 -0.04 1.21 0.81 1u1zC1 ILE 55 HG23 0.21 -0.02 0.02 -0.04 0.93 1.10 1u1zC1 ILE 55 HD13 0.16 -0.03 -0.08 -0.04 0.88 0.89 1u1zC1 PRO 57 HA -0.63 -0.02 0.10 -0.51 4.44 3.39 1u1zC1 PRO 57 HB2 -0.56 -0.20 0.06 -0.04 2.28 1.54 1u1zC1 PRO 57 HB3 -0.61 0.01 0.09 -0.04 2.02 1.46 1u1zC1 PRO 57 HG2 -0.77 -0.02 0.03 -0.04 2.03 1.23 1u1zC1 PRO 57 HG3 -1.34 0.13 0.25 -0.04 2.03 1.02 1u1zC1 PRO 57 HD2 -1.31 -0.10 -0.09 -0.04 3.68 2.14 1u1zC1 PRO 57 HD3 -0.60 0.16 -1.15 -0.04 3.65 2.02 1u1zC1 GLY 58 H -0.30 0.23 0.07 -0.55 8.43 7.88 1u1zC1 GLY 58 HA2 -0.27 0.11 0.45 -0.51 4.01 3.80 1u1zC1 GLY 58 HA3 -0.79 0.12 0.31 -0.51 4.01 3.13 1u1zC1 VAL 59 H -0.18 0.13 -0.16 -0.55 8.24 7.48 1u1zC1 VAL 59 HA 0.05 0.09 0.30 -0.75 4.13 3.81 1u1zC1 VAL 59 HB 0.01 0.06 0.01 -0.04 2.12 2.16 1u1zC1 VAL 59 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 1u1zC1 VAL 59 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.66 1u1zC1 LEU 60 H -0.28 0.24 -0.59 -0.55 8.37 7.21 1u1zC1 LEU 60 HA -0.27 0.09 0.51 -0.75 4.35 3.92 1u1zC1 LEU 60 HB2 -0.50 0.24 0.06 -0.04 1.64 1.40 1u1zC1 LEU 60 HB3 -0.48 -0.02 -0.01 -0.04 1.64 1.09 1u1zC1 LEU 60 HG -0.56 -0.06 -0.02 -0.04 1.64 0.95 1u1zC1 LEU 60 HD13 -1.20 0.01 -0.05 -0.04 0.93 -0.34 1u1zC1 LEU 60 HD23 -0.45 0.00 -0.13 -0.04 0.89 0.28 1u1zC1 ILE 61 H -0.10 0.33 -0.19 -0.55 8.25 7.75 1u1zC1 ILE 61 HA -0.06 0.03 0.41 -0.75 4.18 3.80 1u1zC1 ILE 61 HB 0.26 0.14 0.14 -0.04 1.89 2.39 1u1zC1 ILE 61 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 1u1zC1 ILE 61 HG13 -0.06 0.15 0.10 -0.04 1.21 1.37 1u1zC1 ILE 61 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.80 1u1zC1 ILE 61 HD13 0.11 -0.03 -0.03 -0.04 0.88 0.89 1u1zC1 ILE 62 H 0.04 0.39 -0.15 -0.55 8.25 7.98 1u1zC1 ILE 62 HA -0.09 0.01 0.27 -0.75 4.18 3.61 1u1zC1 ILE 62 HB -0.04 0.12 0.08 -0.04 1.89 2.01 1u1zC1 ILE 62 HG12 -0.00 -0.01 -0.08 -0.04 1.49 1.35 1u1zC1 ILE 62 HG13 0.25 0.06 -0.05 -0.04 1.21 1.43 1u1zC1 ILE 62 HG23 -0.21 -0.00 -0.18 -0.04 0.93 0.49 1u1zC1 ILE 62 HD13 0.19 -0.02 -0.09 -0.04 0.88 0.92 1u1zC1 GLU 63 H -0.13 0.44 -0.24 -0.55 8.60 8.13 1u1zC1 GLU 63 HA -0.21 -0.01 0.34 -0.75 4.29 3.65 1u1zC1 GLU 63 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 1u1zC1 GLU 63 HB3 -0.20 0.05 0.13 -0.04 1.99 1.94 1u1zC1 GLU 63 HG2 -0.15 -0.03 -0.06 -0.04 2.34 2.06 1u1zC1 GLU 63 HG3 -0.07 -0.03 -0.26 -0.04 2.34 1.94 1u1zC1 ALA 64 H -0.14 0.59 -0.35 -0.55 8.40 7.95 1u1zC1 ALA 64 HA -0.13 -0.05 0.23 -0.75 4.34 3.64 1u1zC1 ALA 64 HB3 -0.09 0.01 0.13 -0.04 1.41 1.42 1u1zC1 ALA 66 HA -0.23 -0.14 0.27 -0.75 4.34 3.48 1u1zC1 ALA 66 HB3 -0.37 0.01 0.03 -0.04 1.41 1.04 1u1zC1 GLN 67 H -0.18 0.62 -1.11 -0.55 8.47 7.25 1u1zC1 GLN 67 HA -0.19 0.02 0.50 -0.75 4.36 3.93 1u1zC1 GLN 67 HB2 -0.18 0.17 0.02 -0.04 2.15 2.13 1u1zC1 GLN 67 HB3 -0.23 -0.09 -0.07 -0.04 2.02 1.58 1u1zC1 GLN 67 HG2 -0.81 -0.06 0.01 -0.04 2.40 1.50 1u1zC1 GLN 67 HG3 -0.18 0.13 -0.03 -0.04 2.39 2.27 1u1zC1 GLN 67 HE21 0.11 0.25 0.01 -0.04 6.97 7.29 1u1zC1 GLN 67 HE22 0.20 -0.01 -0.03 -0.04 7.69 7.80 1u1zC1 ALA 68 H -0.16 0.49 0.29 -0.55 8.40 8.47 1u1zC1 ALA 68 HA -0.12 0.03 0.35 -0.75 4.34 3.85 1u1zC1 ALA 68 HB3 -0.09 0.01 -0.09 -0.04 1.41 1.20 1u1zC1 ALA 69 H -0.28 0.17 -0.26 -0.55 8.40 7.49 1u1zC1 ALA 69 HA -0.50 -0.00 0.26 -0.75 4.34 3.34 1u1zC1 ALA 69 HB3 -1.14 0.04 -0.03 -0.04 1.41 0.24 1u1zC1 GLY 70 H -0.39 0.64 -0.27 -0.55 8.43 7.86 1u1zC1 GLY 70 HA2 -0.88 -0.07 0.31 -0.51 4.01 2.86 1u1zC1 GLY 70 HA3 -0.21 0.09 0.29 -0.51 4.01 3.68 1u1zC1 ILE 71 H -0.14 0.46 -0.35 -0.55 8.25 7.67 1u1zC1 ILE 71 HA 0.19 0.07 0.33 -0.75 4.18 4.02 1u1zC1 ILE 71 HB -0.10 0.10 0.10 -0.04 1.89 1.96 1u1zC1 ILE 71 HG12 0.04 0.01 -0.01 -0.04 1.49 1.48 1u1zC1 ILE 71 HG13 -0.01 0.15 0.04 -0.04 1.21 1.35 1u1zC1 ILE 71 HG23 -0.15 -0.03 -0.16 -0.04 0.93 0.55 1u1zC1 ILE 71 HD13 -0.06 -0.05 -0.08 -0.04 0.88 0.65 1u1zC1 LEU 72 H -0.19 0.37 -0.20 -0.55 8.37 7.80 1u1zC1 LEU 72 HA -0.08 -0.04 0.30 -0.75 4.35 3.77 1u1zC1 LEU 72 HB2 -0.05 -0.09 -0.04 -0.04 1.64 1.43 1u1zC1 LEU 72 HB3 -0.13 0.22 0.11 -0.04 1.64 1.81 1u1zC1 LEU 72 HG 0.20 0.06 -0.38 -0.04 1.64 1.48 1u1zC1 LEU 72 HD13 0.04 -0.02 -0.23 -0.04 0.93 0.68 1u1zC1 LEU 72 HD23 0.31 -0.00 -0.24 -0.04 0.89 0.91 1u1zC1 GLY 73 H -0.46 0.52 -0.16 -0.55 8.43 7.79 1u1zC1 GLY 73 HA2 -0.19 -0.02 0.34 -0.51 4.01 3.63 1u1zC1 GLY 73 HA3 -1.19 -0.05 0.24 -0.51 4.01 2.51 1u1zC1 PHE 74 H -0.35 0.58 -0.03 -0.55 8.34 8.00 1u1zC1 PHE 74 HA 0.21 -0.05 0.33 -0.75 4.62 4.36 1u1zC1 PHE 74 HB2 0.13 0.03 0.15 -0.04 3.15 3.43 1u1zC1 PHE 74 HB3 0.35 0.08 0.11 -0.04 3.06 3.56 1u1zC1 PHE 74 HD2 0.11 -0.11 -0.09 -0.04 7.28 7.15 1u1zC1 PHE 74 HE2 0.09 -0.06 0.06 -0.04 7.38 7.43 1u1zC1 PHE 74 HZ 0.19 -0.32 0.29 -0.04 7.32 7.43 1u1zC1 LYS 75 H 0.01 0.45 -0.44 -0.55 8.42 7.89 1u1zC1 LYS 75 HA 0.05 -0.04 0.29 -0.75 4.32 3.87 1u1zC1 LYS 75 HB2 -0.24 0.18 0.09 -0.04 1.87 1.86 1u1zC1 LYS 75 HB3 -0.08 0.03 0.13 -0.04 1.79 1.83 1u1zC1 LYS 75 HG2 -0.17 -0.10 0.02 -0.04 1.46 1.17 1u1zC1 LYS 75 HG3 -0.07 -0.05 0.09 -0.04 1.46 1.39 1u1zC1 LYS 75 HD2 -0.24 0.01 -0.01 -0.04 1.69 1.42 1u1zC1 LYS 75 HD3 -1.14 0.06 -0.05 -0.04 1.68 0.52 1u1zC1 LYS 75 HE2 -0.16 0.01 -0.04 -0.04 2.99 2.76 1u1zC1 LYS 75 HE3 -0.25 -0.05 -0.02 -0.04 2.99 2.64 1u1zC1 LEU 77 HA 0.11 -0.12 0.30 -0.75 4.35 3.89 1u1zC1 LEU 77 HB2 0.20 0.02 -0.05 -0.04 1.64 1.77 1u1zC1 LEU 77 HB3 0.16 -0.08 0.09 -0.04 1.64 1.77 1u1zC1 LEU 77 HG 0.36 0.13 0.05 -0.04 1.64 2.14 1u1zC1 LEU 77 HD13 0.38 -0.04 -0.03 -0.04 0.93 1.20 1u1zC1 LEU 77 HD23 0.15 -0.02 0.02 -0.04 0.89 1.00 1u1zC1 ASP 78 H 0.15 0.45 -1.10 -0.55 8.40 7.35 1u1zC1 ASP 78 HA 0.21 -0.02 0.27 -0.75 4.63 4.34 1u1zC1 ASP 78 HB2 0.10 -0.04 0.02 -0.04 2.71 2.74 1u1zC1 ASP 78 HB3 0.09 0.06 -0.00 -0.04 2.70 2.80 1u1zC1 VAL 79 H 0.30 0.58 -0.06 -0.55 8.24 8.52 1u1zC1 VAL 79 HA 0.13 0.08 0.84 -0.75 4.13 4.43 1u1zC1 VAL 79 HB 0.61 -0.01 0.14 -0.04 2.12 2.82 1u1zC1 VAL 79 HG13 0.26 -0.03 -0.18 -0.04 0.97 0.99 1u1zC1 VAL 79 HG23 0.19 -0.01 -0.22 -0.04 0.95 0.87 1u1zC1 LYS 80 H 0.02 0.18 -0.02 -0.55 8.42 8.05 1u1zC1 LYS 80 HA -0.19 0.40 0.73 -0.75 4.32 4.51 1u1zC1 LYS 80 HB2 -0.06 -0.07 0.05 -0.04 1.87 1.74 1u1zC1 LYS 80 HB3 -0.13 0.05 0.08 -0.04 1.79 1.75 1u1zC1 LYS 80 HG2 -0.41 0.29 -0.04 -0.04 1.46 1.25 1u1zC1 LYS 80 HG3 -0.16 -0.08 -0.33 -0.04 1.46 0.85 1u1zC1 LYS 80 HD2 -0.09 -0.07 -0.04 -0.04 1.69 1.45 1u1zC1 LYS 80 HD3 -0.16 0.01 -0.01 -0.04 1.68 1.48 1u1zC1 LYS 80 HE2 -0.12 -0.09 -0.03 -0.04 2.99 2.70 1u1zC1 LYS 80 HE3 -0.40 0.05 -0.06 -0.04 2.99 2.54 1u1zC1 ASP 83 HA -0.03 -0.13 0.29 -0.75 4.63 4.01 1u1zC1 ASP 83 HB2 -0.02 0.13 -0.81 -0.04 2.71 1.97 1u1zC1 ASP 83 HB3 -0.02 -0.12 -0.08 -0.04 2.70 2.44 1u1zC1 GLY 84 H -0.02 -0.18 0.18 -0.55 8.43 7.86 1u1zC1 GLY 84 HA2 -0.11 0.26 0.61 -0.51 4.01 4.25 1u1zC1 GLY 84 HA3 -0.05 -0.01 0.25 -0.51 4.01 3.69 1u1zC1 THR 85 H 0.00 -0.11 0.20 -0.55 8.28 7.82 1u1zC1 THR 85 HA 0.03 -0.16 0.47 -0.75 4.39 3.98 1u1zC1 THR 85 HB 0.02 0.40 0.33 -0.04 4.32 5.03 1u1zC1 THR 85 HG23 0.01 -0.08 0.19 -0.04 1.22 1.30 1u1zC1 LEU 86 H 0.09 0.05 0.24 -0.55 8.37 8.21 1u1zC1 LEU 86 HA 0.69 0.39 1.14 -0.75 4.35 5.81 1u1zC1 LEU 86 HB2 0.52 0.03 0.11 -0.04 1.64 2.26 1u1zC1 LEU 86 HB3 0.21 0.01 -0.05 -0.04 1.64 1.76 1u1zC1 LEU 86 HG 0.24 -0.05 -0.90 -0.04 1.64 0.90 1u1zC1 LEU 86 HD13 0.20 -0.00 -0.12 -0.04 0.93 0.96 1u1zC1 LEU 86 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1u1zC1 TYR 87 H 0.33 0.23 0.09 -0.55 8.29 8.39 1u1zC1 TYR 87 HA -0.07 0.08 0.41 -0.75 4.56 4.22 1u1zC1 TYR 87 HB2 -0.21 0.02 0.16 -0.04 3.06 3.00 1u1zC1 TYR 87 HB3 -0.16 -0.06 -0.06 -0.04 2.98 2.66 1u1zC1 TYR 87 HD2 -1.13 -0.02 -0.04 -0.04 7.15 5.92 1u1zC1 TYR 87 HE2 -2.74 0.06 -0.08 -0.04 6.85 4.04 1u1zC1 TYR 88 H 0.21 0.44 0.03 -0.55 8.29 8.42 1u1zC1 TYR 88 HA 0.13 -0.02 0.35 -0.75 4.56 4.26 1u1zC1 TYR 88 HB2 0.04 -0.01 0.06 -0.04 3.06 3.11 1u1zC1 TYR 88 HB3 0.05 0.19 0.20 -0.04 2.98 3.38 1u1zC1 TYR 88 HD2 0.05 -0.02 -0.04 -0.04 7.15 7.09 1u1zC1 TYR 88 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.75 1u1zC1 PHE 89 H 0.20 0.13 0.22 -0.55 8.34 8.33 1u1zC1 PHE 89 HA -0.04 0.07 0.50 -0.75 4.62 4.39 1u1zC1 PHE 89 HB2 -0.00 0.05 0.15 -0.04 3.15 3.30 1u1zC1 PHE 89 HB3 -0.09 -0.04 0.19 -0.04 3.06 3.08 1u1zC1 PHE 89 HD2 -0.02 0.00 0.01 -0.04 7.28 7.23 1u1zC1 PHE 89 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 1u1zC1 PHE 89 HZ -0.01 -0.04 -0.12 -0.04 7.32 7.11 1u1zC1 VAL 90 H -0.15 0.58 0.51 -0.55 8.24 8.63 1u1zC1 VAL 90 HA -0.50 0.22 1.09 -0.75 4.13 4.18 1u1zC1 VAL 90 HB -0.11 -0.07 0.09 -0.04 2.12 2.00 1u1zC1 VAL 90 HG13 -0.12 0.09 -0.10 -0.04 0.97 0.80 1u1zC1 VAL 90 HG23 -0.00 -0.01 -0.23 -0.04 0.95 0.66 1u1zC1 GLY 91 H -0.55 0.28 0.24 -0.55 8.43 7.85 1u1zC1 GLY 91 HA2 -0.34 0.07 0.30 -0.51 4.01 3.52 1u1zC1 GLY 91 HA3 -0.17 0.08 0.53 -0.51 4.01 3.93 1u1zC1 SER 92 H -0.08 0.28 0.10 -0.55 8.46 8.22 1u1zC1 SER 92 HA 0.02 0.21 0.59 -0.75 4.49 4.56 1u1zC1 SER 92 HB2 0.14 0.13 -0.04 -0.04 3.95 4.15 1u1zC1 SER 92 HB3 0.05 -0.06 -0.10 -0.04 3.93 3.78 1u1zC1 ASP 93 H -0.00 0.17 0.21 -0.55 8.40 8.23 1u1zC1 ASP 93 HA -0.01 0.13 0.67 -0.75 4.63 4.66 1u1zC1 ASP 93 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.79 1u1zC1 ASP 93 HB3 -0.01 0.02 0.07 -0.04 2.70 2.73 1u1zC1 LYS 94 H -0.01 0.11 0.16 -0.55 8.42 8.13 1u1zC1 LYS 94 HA -0.01 0.23 0.86 -0.75 4.32 4.64 1u1zC1 LYS 94 HB2 -0.01 0.03 -0.12 -0.04 1.87 1.72 1u1zC1 LYS 94 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.72 1u1zC1 LYS 94 HG2 -0.03 0.01 -0.20 -0.04 1.46 1.20 1u1zC1 LYS 94 HG3 -0.01 0.05 0.07 -0.04 1.46 1.53 1u1zC1 LYS 94 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 1u1zC1 LYS 94 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 1u1zC1 LYS 94 HE2 -0.02 0.00 -0.10 -0.04 2.99 2.84 1u1zC1 LYS 94 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 1u1zC1 LEU 95 H -0.03 0.34 0.17 -0.55 8.37 8.31 1u1zC1 LEU 95 HA -0.13 0.26 0.89 -0.75 4.35 4.62 1u1zC1 LEU 95 HB2 -0.05 0.03 -0.03 -0.04 1.64 1.54 1u1zC1 LEU 95 HB3 -0.02 -0.02 -0.06 -0.04 1.64 1.50 1u1zC1 LEU 95 HG -0.15 -0.03 -0.34 -0.04 1.64 1.08 1u1zC1 LEU 95 HD13 -0.51 -0.00 -0.03 -0.04 0.93 0.35 1u1zC1 LEU 95 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.79 1u1zC1 ARG 96 H -0.26 0.57 0.36 -0.55 8.46 8.58 1u1zC1 ARG 96 HA -0.07 0.13 0.83 -0.75 4.34 4.48 1u1zC1 ARG 96 HB2 -0.07 -0.05 -0.08 -0.04 1.90 1.65 1u1zC1 ARG 96 HB3 -0.05 0.05 -0.08 -0.04 1.80 1.68 1u1zC1 ARG 96 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.57 1u1zC1 ARG 96 HG3 0.01 0.02 0.11 -0.04 1.67 1.77 1u1zC1 ARG 96 HD2 -0.01 0.53 0.15 -0.04 3.22 3.84 1u1zC1 ARG 96 HD3 -0.03 -0.14 -0.28 -0.04 3.22 2.73 1u1zC1 PHE 97 H 0.13 0.22 0.21 -0.55 8.34 8.34 1u1zC1 PHE 97 HA 0.00 0.25 1.06 -0.75 4.62 5.18 1u1zC1 PHE 97 HB2 0.01 -0.03 0.05 -0.04 3.15 3.15 1u1zC1 PHE 97 HB3 0.01 0.07 -0.03 -0.04 3.06 3.07 1u1zC1 PHE 97 HD2 0.00 0.07 -0.04 -0.04 7.28 7.28 1u1zC1 PHE 97 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.27 1u1zC1 PHE 97 HZ -0.03 0.01 -0.23 -0.04 7.32 7.04 1u1zC1 ARG 98 H 0.15 0.61 0.16 -0.55 8.46 8.83 1u1zC1 ARG 98 HA 0.07 0.14 0.91 -0.75 4.34 4.71 1u1zC1 ARG 98 HB2 0.05 0.01 0.29 -0.04 1.90 2.21 1u1zC1 ARG 98 HB3 0.04 -0.02 0.07 -0.04 1.80 1.84 1u1zC1 ARG 98 HG2 0.03 -0.06 -0.46 -0.04 1.67 1.15 1u1zC1 ARG 98 HG3 0.03 0.02 -0.21 -0.04 1.67 1.47 1u1zC1 ARG 98 HD2 0.03 -0.01 -0.10 -0.04 3.22 3.10 1u1zC1 ARG 98 HD3 0.04 0.15 -0.43 -0.04 3.22 2.94 1u1zC1 GLN 99 H 0.07 0.21 0.27 -0.55 8.47 8.47 1u1zC1 GLN 99 HA 0.05 0.23 1.01 -0.75 4.36 4.90 1u1zC1 GLN 99 HB2 0.04 0.08 0.07 -0.04 2.15 2.29 1u1zC1 GLN 99 HB3 0.04 -0.03 0.04 -0.04 2.02 2.03 1u1zC1 GLN 99 HG2 0.04 0.10 0.12 -0.04 2.40 2.62 1u1zC1 GLN 99 HG3 0.05 -0.03 0.00 -0.04 2.39 2.36 1u1zC1 GLN 99 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1u1zC1 GLN 99 HE22 0.03 -0.06 -0.06 -0.04 7.69 7.56 1u1zC1 PRO 100 HA 0.05 -0.00 0.44 -0.51 4.44 4.42 1u1zC1 PRO 100 HB2 0.08 0.11 -0.02 -0.04 2.28 2.41 1u1zC1 PRO 100 HB3 0.05 -0.00 0.08 -0.04 2.02 2.11 1u1zC1 PRO 100 HG2 0.05 0.02 0.01 -0.04 2.03 2.06 1u1zC1 PRO 100 HG3 0.04 0.04 0.04 -0.04 2.03 2.12 1u1zC1 PRO 100 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 1u1zC1 PRO 100 HD3 0.04 0.17 0.18 -0.04 3.65 3.99 1u1zC1 VAL 101 H 0.07 0.08 0.16 -0.55 8.24 8.00 1u1zC1 VAL 101 HA 0.07 0.12 0.71 -0.75 4.13 4.27 1u1zC1 VAL 101 HB 0.07 -0.02 0.05 -0.04 2.12 2.18 1u1zC1 VAL 101 HG13 0.09 -0.00 -0.11 -0.04 0.97 0.91 1u1zC1 VAL 101 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1u1zC1 LEU 102 H 0.08 0.13 0.12 -0.55 8.37 8.16 1u1zC1 LEU 102 HA 0.16 0.25 0.88 -0.75 4.35 4.90 1u1zC1 LEU 102 HB2 0.04 -0.03 -0.05 -0.04 1.64 1.55 1u1zC1 LEU 102 HB3 0.03 0.10 0.07 -0.04 1.64 1.80 1u1zC1 LEU 102 HG 0.07 -0.05 -0.51 -0.04 1.64 1.11 1u1zC1 LEU 102 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1u1zC1 LEU 102 HD23 0.09 0.06 -0.11 -0.04 0.89 0.89 1u1zC1 PRO 103 HA 0.02 0.01 0.12 -0.51 4.44 4.07 1u1zC1 PRO 103 HB2 -0.17 0.05 0.03 -0.04 2.28 2.15 1u1zC1 PRO 103 HB3 -0.27 -0.12 -0.06 -0.04 2.02 1.52 1u1zC1 PRO 103 HG2 -0.52 0.06 0.04 -0.04 2.03 1.57 1u1zC1 PRO 103 HG3 -1.31 0.03 -0.08 -0.04 2.03 0.62 1u1zC1 PRO 103 HD2 -0.09 0.15 0.16 -0.04 3.68 3.85 1u1zC1 PRO 103 HD3 -0.05 0.23 0.06 -0.04 3.65 3.85 1u1zC1 GLY 104 H 0.03 0.76 0.31 -0.55 8.43 8.98 1u1zC1 GLY 104 HA2 0.00 -0.05 0.43 -0.51 4.01 3.88 1u1zC1 GLY 104 HA3 -0.01 0.14 0.79 -0.51 4.01 4.42 1u1zC1 ASP 105 H 0.04 0.56 -0.20 -0.55 8.40 8.26 1u1zC1 ASP 105 HA 0.01 0.05 0.46 -0.75 4.63 4.39 1u1zC1 ASP 105 HB2 0.07 0.06 0.10 -0.04 2.71 2.90 1u1zC1 ASP 105 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 1u1zC1 GLN 106 H -0.01 0.16 0.16 -0.55 8.47 8.23 1u1zC1 GLN 106 HA 0.00 0.12 0.86 -0.75 4.36 4.59 1u1zC1 GLN 106 HB2 -0.11 0.07 0.04 -0.04 2.15 2.11 1u1zC1 GLN 106 HB3 -0.11 -0.07 0.24 -0.04 2.02 2.03 1u1zC1 GLN 106 HG2 -0.26 0.03 -0.26 -0.04 2.40 1.87 1u1zC1 GLN 106 HG3 -0.35 -0.01 -0.08 -0.04 2.39 1.91 1u1zC1 GLN 106 HE21 -0.45 0.01 -0.04 -0.04 6.97 6.44 1u1zC1 GLN 106 HE22 -0.46 0.01 -0.05 -0.04 7.69 7.16 1u1zC1 LEU 107 H 0.06 0.49 0.15 -0.55 8.37 8.53 1u1zC1 LEU 107 HA 0.02 0.08 0.58 -0.75 4.35 4.28 1u1zC1 LEU 107 HB2 0.05 -0.03 0.07 -0.04 1.64 1.69 1u1zC1 LEU 107 HB3 0.05 -0.03 0.23 -0.04 1.64 1.85 1u1zC1 LEU 107 HG 0.01 0.05 -0.21 -0.04 1.64 1.45 1u1zC1 LEU 107 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 1u1zC1 LEU 107 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1u1zC1 GLN 108 H -0.01 0.82 0.57 -0.55 8.47 9.31 1u1zC1 GLN 108 HA 0.10 0.10 0.85 -0.75 4.36 4.65 1u1zC1 GLN 108 HB2 -0.09 -0.09 0.26 -0.04 2.15 2.18 1u1zC1 GLN 108 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1u1zC1 GLN 108 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.32 1u1zC1 GLN 108 HG3 -0.02 0.25 0.26 -0.04 2.39 2.84 1u1zC1 GLN 108 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1u1zC1 GLN 108 HE22 -0.03 0.05 0.00 -0.04 7.69 7.67 1u1zC1 LEU 109 H 0.11 0.90 0.56 -0.55 8.37 9.39 1u1zC1 LEU 109 HA -0.01 0.23 1.13 -0.75 4.35 4.95 1u1zC1 LEU 109 HB2 0.04 -0.11 0.03 -0.04 1.64 1.56 1u1zC1 LEU 109 HB3 0.00 0.02 -0.05 -0.04 1.64 1.57 1u1zC1 LEU 109 HG 0.02 -0.06 -0.32 -0.04 1.64 1.24 1u1zC1 LEU 109 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1u1zC1 LEU 109 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 1u1zC1 HIS 110 H 0.09 0.68 0.44 -0.55 8.41 9.07 1u1zC1 HIS 110 HA 0.03 0.31 1.17 -0.75 4.63 5.38 1u1zC1 HIS 110 HB2 0.11 -0.04 0.22 -0.04 3.26 3.52 1u1zC1 HIS 110 HB3 0.07 0.02 0.04 -0.04 3.20 3.29 1u1zC1 HIS 110 HD2 -0.02 -0.01 -0.07 -0.04 6.97 6.83 1u1zC1 HIS 110 HE1 0.02 -0.05 -0.08 -0.04 7.75 7.60 1u1zC1 ALA 111 H 0.08 0.55 0.33 -0.55 8.40 8.82 1u1zC1 ALA 111 HA 0.11 0.23 0.91 -0.75 4.34 4.83 1u1zC1 ALA 111 HB3 -0.04 -0.01 -0.13 -0.04 1.41 1.18 1u1zC1 LYS 112 H 0.19 0.43 0.24 -0.55 8.42 8.72 1u1zC1 LYS 112 HA 0.17 0.16 1.18 -0.75 4.32 5.08 1u1zC1 LYS 112 HB2 0.10 -0.07 0.00 -0.04 1.87 1.87 1u1zC1 LYS 112 HB3 0.11 -0.05 0.24 -0.04 1.79 2.05 1u1zC1 LYS 112 HG2 0.07 0.17 -0.10 -0.04 1.46 1.55 1u1zC1 LYS 112 HG3 0.09 0.11 0.06 -0.04 1.46 1.67 1u1zC1 LYS 112 HD2 0.05 -0.07 -0.01 -0.04 1.69 1.61 1u1zC1 LYS 112 HD3 0.05 -0.07 0.00 -0.04 1.68 1.63 1u1zC1 LYS 112 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 1u1zC1 LYS 112 HE3 0.04 0.09 0.01 -0.04 2.99 3.09 1u1zC1 PHE 113 H 0.34 0.68 0.36 -0.55 8.34 9.16 1u1zC1 PHE 113 HA -0.13 -0.07 0.51 -0.75 4.62 4.16 1u1zC1 PHE 113 HB2 0.18 -0.06 0.07 -0.04 3.15 3.30 1u1zC1 PHE 113 HB3 0.06 0.18 0.23 -0.04 3.06 3.49 1u1zC1 PHE 113 HD2 -0.09 0.01 -0.12 -0.04 7.28 7.03 1u1zC1 PHE 113 HE2 -0.33 0.00 -0.17 -0.04 7.38 6.85 1u1zC1 PHE 113 HZ -0.37 -0.11 -0.25 -0.04 7.32 6.54 1u1zC1 ILE 114 H -1.05 0.30 0.42 -0.55 8.25 7.38 1u1zC1 ILE 114 HA -0.33 0.21 1.01 -0.75 4.18 4.31 1u1zC1 ILE 114 HB -0.37 0.10 0.09 -0.04 1.89 1.67 1u1zC1 ILE 114 HG12 -0.11 0.00 -0.00 -0.04 1.49 1.33 1u1zC1 ILE 114 HG13 -0.12 0.15 -0.18 -0.04 1.21 1.02 1u1zC1 ILE 114 HG23 -0.22 -0.03 -0.14 -0.04 0.93 0.50 1u1zC1 ILE 114 HD13 -0.06 -0.03 -0.16 -0.04 0.88 0.58 1u1zC1 SER 115 H -0.94 0.32 0.39 -0.55 8.46 7.69 1u1zC1 SER 115 HA -0.47 0.16 0.52 -0.75 4.49 3.95 1u1zC1 SER 115 HB2 -0.19 -0.10 0.14 -0.04 3.95 3.75 1u1zC1 SER 115 HB3 -0.24 0.17 -0.17 -0.04 3.93 3.64 1u1zC1 VAL 116 H -0.19 0.19 0.05 -0.55 8.24 7.74 1u1zC1 VAL 116 HA -0.34 0.39 0.62 -0.75 4.13 4.04 1u1zC1 VAL 116 HB -1.23 0.12 -0.11 -0.04 2.12 0.86 1u1zC1 VAL 116 HG13 -0.39 -0.00 -0.03 -0.04 0.97 0.51 1u1zC1 VAL 116 HG23 -0.85 -0.03 -0.29 -0.04 0.95 -0.26 1u1zC1 LYS 117 H -0.14 0.51 0.19 -0.55 8.42 8.43 1u1zC1 LYS 117 HA -0.09 0.16 0.99 -0.75 4.32 4.62 1u1zC1 LYS 117 HB2 -0.06 0.05 0.16 -0.04 1.87 1.97 1u1zC1 LYS 117 HB3 -0.05 0.03 0.01 -0.04 1.79 1.74 1u1zC1 LYS 117 HG2 -0.06 0.03 -0.01 -0.04 1.46 1.37 1u1zC1 LYS 117 HG3 -0.07 0.05 -0.02 -0.04 1.46 1.38 1u1zC1 LYS 117 HD2 -0.13 -0.03 -0.10 -0.04 1.69 1.39 1u1zC1 LYS 117 HD3 -0.10 0.06 -0.06 -0.04 1.68 1.54 1u1zC1 LYS 117 HE2 -0.12 0.34 -0.58 -0.04 2.99 2.59 1u1zC1 LYS 117 HE3 -0.14 -0.27 0.01 -0.04 2.99 2.54 1u1zC1 ARG 118 H -0.05 0.21 0.16 -0.55 8.46 8.23 1u1zC1 ARG 118 HA -0.01 0.05 0.32 -0.75 4.34 3.94 1u1zC1 ARG 118 HB2 -0.01 -0.06 -0.14 -0.04 1.90 1.65 1u1zC1 ARG 118 HB3 0.00 0.32 0.36 -0.04 1.80 2.44 1u1zC1 ARG 118 HG2 0.01 -0.01 0.15 -0.04 1.67 1.78 1u1zC1 ARG 118 HG3 0.01 -0.02 0.05 -0.04 1.67 1.66 1u1zC1 ARG 118 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 1u1zC1 ARG 118 HD3 0.03 -0.00 0.06 -0.04 3.22 3.27 1u1zC1 SER 119 H -0.06 0.04 -0.31 -0.55 8.46 7.58 1u1zC1 SER 119 HA 0.03 0.03 0.15 -0.75 4.49 3.95 1u1zC1 SER 119 HB2 0.15 -0.02 0.09 -0.04 3.95 4.13 1u1zC1 SER 119 HB3 0.07 -0.04 -0.35 -0.04 3.93 3.56 1u1zC1 ILE 120 H -0.01 0.09 -0.58 -0.55 8.25 7.20 1u1zC1 ILE 120 HA 0.25 0.23 0.92 -0.75 4.18 4.81 1u1zC1 ILE 120 HB 0.02 0.08 0.17 -0.04 1.89 2.12 1u1zC1 ILE 120 HG12 0.06 0.05 -0.27 -0.04 1.49 1.29 1u1zC1 ILE 120 HG13 0.04 -0.05 -0.03 -0.04 1.21 1.13 1u1zC1 ILE 120 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 1u1zC1 ILE 120 HD13 0.10 0.01 -0.08 -0.04 0.88 0.87 1u1zC1 TRP 121 H 0.66 0.72 0.31 -0.55 7.97 9.11 1u1zC1 TRP 121 HA -0.02 0.21 0.94 -0.75 4.62 4.99 1u1zC1 TRP 121 HB2 0.34 -0.09 0.05 -0.04 3.23 3.49 1u1zC1 TRP 121 HB3 -0.09 0.04 0.00 -0.04 3.23 3.14 1u1zC1 TRP 121 HD1 0.17 0.13 -0.16 -0.04 7.22 7.32 1u1zC1 TRP 121 HE1 0.10 -0.00 -0.09 -0.04 10.20 10.16 1u1zC1 TRP 121 HE3 0.12 -0.01 -0.06 -0.04 7.59 7.60 1u1zC1 TRP 121 HZ2 0.14 0.01 -0.07 -0.04 7.44 7.49 1u1zC1 TRP 121 HZ3 -0.14 0.04 -0.06 -0.04 7.13 6.92 1u1zC1 TRP 121 HH2 0.03 0.13 -0.03 -0.04 7.19 7.29 1u1zC1 LYS 122 H -0.22 0.47 0.39 -0.55 8.42 8.50 1u1zC1 LYS 122 HA 0.08 0.32 1.04 -0.75 4.32 5.01 1u1zC1 LYS 122 HB2 -0.20 -0.11 0.15 -0.04 1.87 1.67 1u1zC1 LYS 122 HB3 -0.07 0.02 0.03 -0.04 1.79 1.73 1u1zC1 LYS 122 HG2 0.00 0.07 -0.14 -0.04 1.46 1.35 1u1zC1 LYS 122 HG3 -0.06 0.01 -0.22 -0.04 1.46 1.15 1u1zC1 LYS 122 HD2 -0.08 -0.03 -0.05 -0.04 1.69 1.48 1u1zC1 LYS 122 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.54 1u1zC1 LYS 122 HE2 -0.05 -0.01 -0.07 -0.04 2.99 2.82 1u1zC1 LYS 122 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1u1zC1 PHE 123 H 0.22 0.78 0.41 -0.55 8.34 9.19 1u1zC1 PHE 123 HA -0.02 0.21 0.97 -0.75 4.62 5.03 1u1zC1 PHE 123 HB2 0.03 -0.03 0.04 -0.04 3.15 3.16 1u1zC1 PHE 123 HB3 0.03 -0.05 -0.06 -0.04 3.06 2.93 1u1zC1 PHE 123 HD2 0.12 0.02 -0.31 -0.04 7.28 7.07 1u1zC1 PHE 123 HE2 0.12 0.01 -0.17 -0.04 7.38 7.30 1u1zC1 PHE 123 HZ -0.22 0.04 -0.13 -0.04 7.32 6.97 1u1zC1 ASP 124 H 0.16 0.57 0.28 -0.55 8.40 8.86 1u1zC1 ASP 124 HA 0.02 0.11 1.01 -0.75 4.63 5.02 1u1zC1 ASP 124 HB2 0.03 0.01 0.05 -0.04 2.71 2.76 1u1zC1 ASP 124 HB3 0.10 0.01 0.27 -0.04 2.70 3.04 1u1zC1 CYS 125 H -0.06 0.63 0.43 -0.55 8.50 8.95 1u1zC1 CYS 125 HA 0.08 0.35 1.31 -0.75 4.58 5.57 1u1zC1 CYS 125 HB2 -0.08 -0.02 0.05 -0.04 2.97 2.89 1u1zC1 CYS 125 HB3 -0.03 0.08 0.10 -0.04 2.97 3.08 1u1zC1 HIS 126 H 0.13 0.62 0.48 -0.55 8.41 9.09 1u1zC1 HIS 126 HA -0.05 0.17 1.08 -0.75 4.63 5.07 1u1zC1 HIS 126 HB2 0.01 -0.05 0.07 -0.04 3.26 3.25 1u1zC1 HIS 126 HB3 -0.05 0.03 0.07 -0.04 3.20 3.21 1u1zC1 HIS 126 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 1u1zC1 HIS 126 HE1 0.03 -0.01 -0.14 -0.04 7.75 7.59 1u1zC1 ALA 127 H -0.01 0.87 0.51 -0.55 8.40 9.23 1u1zC1 ALA 127 HA -0.07 0.46 1.17 -0.75 4.34 5.15 1u1zC1 ALA 127 HB3 -0.02 -0.03 0.04 -0.04 1.41 1.36 1u1zC1 THR 128 H -0.08 0.63 0.45 -0.55 8.28 8.72 1u1zC1 THR 128 HA -0.02 0.10 0.96 -0.75 4.39 4.67 1u1zC1 THR 128 HB -0.04 0.13 -0.30 -0.04 4.32 4.07 1u1zC1 THR 128 HG23 -0.12 0.00 -0.36 -0.04 1.22 0.70 1u1zC1 VAL 129 H -0.01 0.73 0.23 -0.55 8.24 8.65 1u1zC1 VAL 129 HA -0.01 0.21 0.97 -0.75 4.13 4.55 1u1zC1 VAL 129 HB 0.01 0.08 0.07 -0.04 2.12 2.25 1u1zC1 VAL 129 HG13 0.01 -0.02 -0.00 -0.04 0.97 0.92 1u1zC1 VAL 129 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.78 1u1zC1 ASP 130 H -0.02 0.20 0.19 -0.55 8.40 8.22 1u1zC1 ASP 130 HA -0.02 0.04 0.37 -0.75 4.63 4.27 1u1zC1 ASP 130 HB2 -0.00 0.13 -0.06 -0.04 2.71 2.74 1u1zC1 ASP 130 HB3 -0.01 0.03 0.24 -0.04 2.70 2.92 1u1zC1 ASP 131 H -0.02 0.03 -0.41 -0.55 8.40 7.45 1u1zC1 ASP 131 HA -0.01 -0.02 0.17 -0.75 4.63 4.01 1u1zC1 ASP 131 HB2 -0.00 0.24 -0.15 -0.04 2.71 2.76 1u1zC1 ASP 131 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1u1zC1 LYS 132 H -0.00 0.56 -0.61 -0.55 8.42 7.81 1u1zC1 LYS 132 HA 0.00 0.11 0.69 -0.75 4.32 4.37 1u1zC1 LYS 132 HB2 0.01 0.10 0.14 -0.04 1.87 2.07 1u1zC1 LYS 132 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1u1zC1 LYS 132 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1u1zC1 LYS 132 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 1u1zC1 LYS 132 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 1u1zC1 LYS 132 HD3 0.00 0.11 0.01 -0.04 1.68 1.76 1u1zC1 LYS 132 HE2 0.00 -0.01 0.12 -0.04 2.99 3.06 1u1zC1 LYS 132 HE3 0.00 0.03 0.07 -0.04 2.99 3.06 1u1zC1 PRO 133 HA 0.00 0.08 0.63 -0.51 4.44 4.65 1u1zC1 PRO 133 HB2 0.03 0.00 -0.04 -0.04 2.28 2.23 1u1zC1 PRO 133 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 1u1zC1 PRO 133 HG2 0.02 0.00 0.12 -0.04 2.03 2.13 1u1zC1 PRO 133 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1u1zC1 PRO 133 HD2 0.01 0.06 0.26 -0.04 3.68 3.97 1u1zC1 PRO 133 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 1u1zC1 VAL 134 H 0.01 0.55 0.48 -0.55 8.24 8.73 1u1zC1 VAL 134 HA 0.06 0.04 1.03 -0.75 4.13 4.50 1u1zC1 VAL 134 HB 0.03 -0.02 -0.11 -0.04 2.12 1.98 1u1zC1 VAL 134 HG13 0.10 0.01 -0.20 -0.04 0.97 0.85 1u1zC1 VAL 134 HG23 0.04 0.05 -0.11 -0.04 0.95 0.89 1u1zC1 CYS 135 H -0.00 0.44 0.40 -0.55 8.50 8.79 1u1zC1 CYS 135 HA -0.16 0.27 0.80 -0.75 4.58 4.73 1u1zC1 CYS 135 HB2 0.05 0.04 -0.14 -0.04 2.97 2.87 1u1zC1 CYS 135 HB3 -0.05 -0.08 -0.03 -0.04 2.97 2.77 1u1zC1 SER 136 H -0.25 0.54 0.37 -0.55 8.46 8.58 1u1zC1 SER 136 HA -0.26 0.23 0.99 -0.75 4.49 4.69 1u1zC1 SER 136 HB2 -0.30 0.06 0.14 -0.04 3.95 3.81 1u1zC1 SER 136 HB3 -0.01 -0.04 -0.11 -0.04 3.93 3.74 1u1zC1 ALA 137 H -0.29 0.74 0.41 -0.55 8.40 8.71 1u1zC1 ALA 137 HA -0.12 0.15 0.62 -0.75 4.34 4.24 1u1zC1 ALA 137 HB3 -0.11 0.03 0.02 -0.04 1.41 1.31 1u1zC1 GLU 138 H -0.03 0.34 0.33 -0.55 8.60 8.69 1u1zC1 GLU 138 HA 0.01 0.23 1.12 -0.75 4.29 4.89 1u1zC1 GLU 138 HB2 -0.02 -0.01 0.18 -0.04 2.09 2.20 1u1zC1 GLU 138 HB3 -0.00 -0.20 0.33 -0.04 1.99 2.08 1u1zC1 GLU 138 HG2 0.03 0.18 -0.05 -0.04 2.34 2.46 1u1zC1 GLU 138 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1u1zC1 ILE 139 H 0.11 0.32 0.27 -0.55 8.25 8.40 1u1zC1 ILE 139 HA 0.22 0.22 0.83 -0.75 4.18 4.70 1u1zC1 ILE 139 HB 0.16 -0.10 0.09 -0.04 1.89 2.00 1u1zC1 ILE 139 HG12 0.02 -0.02 -0.07 -0.04 1.49 1.37 1u1zC1 ILE 139 HG13 -0.06 0.07 -0.01 -0.04 1.21 1.16 1u1zC1 ILE 139 HG23 0.23 0.01 -0.14 -0.04 0.93 0.99 1u1zC1 ILE 139 HD13 0.03 0.02 -0.12 -0.04 0.88 0.76 1u1zC1 ILE 140 H 0.20 0.52 0.32 -0.55 8.25 8.74 1u1zC1 ILE 140 HA 0.19 0.40 1.12 -0.75 4.18 5.14 1u1zC1 ILE 140 HB -0.01 -0.12 0.04 -0.04 1.89 1.76 1u1zC1 ILE 140 HG12 0.05 0.05 -0.14 -0.04 1.49 1.40 1u1zC1 ILE 140 HG13 0.05 0.02 -0.34 -0.04 1.21 0.90 1u1zC1 ILE 140 HG23 0.06 0.01 -0.20 -0.04 0.93 0.76 1u1zC1 ILE 140 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.64 1u1zC1 CYS 141 H 0.35 0.59 0.25 -0.55 8.50 9.14 1u1zC1 CYS 141 HA 0.19 0.20 0.81 -0.75 4.58 5.03 1u1zC1 CYS 141 HB2 0.39 -0.05 -0.11 -0.04 2.97 3.17 1u1zC1 CYS 141 HB3 0.27 -0.04 -0.31 -0.04 2.97 2.84 1u1zC1 ALA 142 H 0.20 0.46 0.03 -0.55 8.40 8.54 1u1zC1 ALA 142 HA 0.30 0.21 1.08 -0.75 4.34 5.18 1u1zC1 ALA 142 HB3 0.18 0.02 0.02 -0.04 1.41 1.58 1u1zC1 GLU 143 H 0.21 0.26 0.16 -0.55 8.60 8.69 1u1zC1 GLU 143 HA -0.26 0.04 0.39 -0.75 4.29 3.71 1u1zC1 GLU 143 HB2 -0.05 -0.01 0.09 -0.04 2.09 2.07 1u1zC1 GLU 143 HB3 0.11 0.00 0.11 -0.04 1.99 2.17 1u1zC1 GLU 143 HG2 -0.02 -0.05 -0.25 -0.04 2.34 1.98 1u1zC1 GLU 143 HG3 -0.20 0.03 -0.07 -0.04 2.34 2.06 1u1zC1 ARG 144 H -0.06 0.42 0.30 -0.55 8.46 8.56 1u1zC1 ARG 144 HA -0.01 0.04 0.49 -0.75 4.34 4.10 1u1zC1 ARG 144 HB2 -0.00 0.02 -0.02 -0.04 1.90 1.86 1u1zC1 ARG 144 HB3 -0.07 -0.05 -0.00 -0.04 1.80 1.64 1u1zC1 ARG 144 HG2 -0.02 -0.10 0.13 -0.04 1.67 1.64 1u1zC1 ARG 144 HG3 0.04 0.53 0.13 -0.04 1.67 2.33 1u1zC1 ARG 144 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 1u1zC1 ARG 144 HD3 0.07 0.04 -0.04 -0.04 3.22 3.26 1u1zC1 LYS 145 H -0.02 0.17 0.14 -0.55 8.42 8.16 1u1zC1 LYS 145 HA -0.00 0.09 0.87 -0.75 4.32 4.53 1u1zC1 LYS 145 HB2 -0.00 0.05 0.05 -0.04 1.87 1.93 1u1zC1 LYS 145 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.83 1u1zC1 LYS 145 HG2 -0.02 0.03 -0.44 -0.04 1.46 0.99 1u1zC1 LYS 145 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1u1zC1 LYS 145 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1u1zC1 LYS 145 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.60 1u1zC1 LYS 145 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1u1zC1 LYS 145 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1u1zC1 LEU 146 H -0.01 0.10 0.22 -0.55 8.37 8.13 1u1zC1 LEU 146 HA -0.05 0.03 0.42 -0.75 4.35 4.00 1u1zC1 LEU 146 HB2 -0.02 -0.01 0.17 -0.04 1.64 1.74 1u1zC1 LEU 146 HB3 -0.03 0.06 0.01 -0.04 1.64 1.64 1u1zC1 LEU 146 HG 0.01 -0.14 0.13 -0.04 1.64 1.60 1u1zC1 LEU 146 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.79 1u1zC1 LEU 146 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1u1zC1 GLY 147 H -0.06 0.17 0.20 -0.55 8.43 8.19 1u1zC1 GLY 147 HA2 -0.04 0.01 0.34 -0.51 4.01 3.81 1u1zC1 GLY 147 HA3 -0.03 0.20 0.80 -0.51 4.01 4.47 1u1zC1 SER 148 H -0.04 0.56 -0.00 -0.55 8.46 8.42 1u1zC1 SER 148 HA -0.03 0.06 0.16 -0.75 4.49 3.92 1u1zC1 SER 148 HB2 -0.04 0.01 0.16 -0.04 3.95 4.04 1u1zC1 SER 148 HB3 -0.07 0.00 0.11 -0.04 3.93 3.94