============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 4 1.000 110.247 0.285 105.865 -99.200 -91.000 PHE 9 1.000 112.588 5.412 95.051 -99.200 -91.000 TYR 19 0.840 104.316 -16.099 103.821 -99.200 -91.000 PHE 28 1.000 107.482 -3.846 101.941 -99.200 -91.000 TYR 32 0.840 110.559 1.816 95.960 -99.200 -91.000 TYR 39 0.840 117.304 3.606 94.078 -99.200 -91.000 HIS 44 0.900 113.708 -0.923 104.365 -99.200 -91.000 PHE 47 1.000 114.810 -5.356 115.388 -99.200 -91.000 PHE 51 1.000 109.918 -13.493 109.710 -99.200 -91.000 PHE 60 1.000 107.651 0.468 85.466 -99.200 -91.000 TYR 64 0.840 97.885 0.223 86.817 -99.200 -91.000 TYR 71 0.840 92.441 -9.911 107.772 -99.200 -91.000 TYR 78 0.840 106.336 -6.335 121.170 -99.200 -91.000 PHE 86 1.000 101.720 -5.801 98.300 -99.200 -91.000 TYR 93 0.840 101.193 -10.566 91.904 -99.200 -91.000 TYR 96 0.840 102.092 -13.229 99.117 -99.200 -91.000 PHE 104 1.000 96.090 -2.995 105.890 -99.200 -91.000 PHE 116 1.000 105.069 -0.102 99.353 -99.200 -91.000 TYR 122 0.840 111.660 -10.333 118.177 -99.200 -91.000 TRP 123 1.040 106.776 -11.047 113.750 -99.200 -91.000 TRP6 123 1.020 106.599 -11.127 116.107 -99.200 -91.000 TYR 126 0.840 105.165 2.339 112.039 -99.200 -91.000 PHE 127 1.000 101.429 -1.142 104.842 -99.200 -91.000 TYR 130 0.840 106.615 8.359 100.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uh1G1 GLY 1 HA2 -0.06 -0.05 0.11 -0.51 4.01 3.50 1uh1G1 GLY 1 HA3 -0.18 -0.14 -0.29 -0.51 4.01 2.89 1uh1G1 LYS 2 H -0.04 0.64 0.19 -0.55 8.42 8.65 1uh1G1 LYS 2 HA 0.13 0.10 0.85 -0.75 4.32 4.65 1uh1G1 LYS 2 HB2 0.30 -0.03 0.13 -0.04 1.87 2.23 1uh1G1 LYS 2 HB3 0.19 0.07 0.23 -0.04 1.79 2.24 1uh1G1 LYS 2 HG2 0.15 0.14 -0.24 -0.04 1.46 1.47 1uh1G1 LYS 2 HG3 0.13 -0.05 0.10 -0.04 1.46 1.60 1uh1G1 LYS 2 HD2 0.15 -0.03 0.04 -0.04 1.69 1.80 1uh1G1 LYS 2 HD3 0.16 -0.02 0.01 -0.04 1.68 1.79 1uh1G1 LYS 2 HE2 0.13 0.10 0.02 -0.04 2.99 3.20 1uh1G1 LYS 2 HE3 0.10 -0.03 0.04 -0.04 2.99 3.05 1uh1G1 ALA 3 H 0.08 0.13 0.23 -0.55 8.40 8.29 1uh1G1 ALA 3 HA -0.03 0.14 0.79 -0.75 4.34 4.49 1uh1G1 ALA 3 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 1uh1G1 PHE 4 H -0.30 0.74 0.43 -0.55 8.34 8.66 1uh1G1 PHE 4 HA -0.01 0.15 0.73 -0.75 4.62 4.74 1uh1G1 PHE 4 HB2 -0.48 -0.03 0.02 -0.04 3.15 2.63 1uh1G1 PHE 4 HB3 -0.28 0.12 -0.20 -0.04 3.06 2.66 1uh1G1 PHE 4 HD2 -0.20 0.05 -0.27 -0.04 7.28 6.83 1uh1G1 PHE 4 HE2 0.05 0.01 -0.33 -0.04 7.38 7.07 1uh1G1 PHE 4 HZ -0.16 0.04 -0.25 -0.04 7.32 6.91 1uh1G1 ASP 5 H 0.23 0.27 0.05 -0.55 8.40 8.40 1uh1G1 ASP 5 HA 0.11 0.06 0.88 -0.75 4.63 4.93 1uh1G1 ASP 5 HB2 0.05 0.07 -0.15 -0.04 2.71 2.63 1uh1G1 ASP 5 HB3 0.11 0.03 0.13 -0.04 2.70 2.92 1uh1G1 ASP 6 H 0.41 0.56 0.33 -0.55 8.40 9.16 1uh1G1 ASP 6 HA 0.31 0.06 0.55 -0.75 4.63 4.80 1uh1G1 ASP 6 HB2 0.45 0.04 0.26 -0.04 2.71 3.41 1uh1G1 ASP 6 HB3 0.21 -0.00 0.11 -0.04 2.70 2.98 1uh1G1 GLY 7 H 0.03 0.00 -0.18 -0.55 8.43 7.74 1uh1G1 GLY 7 HA2 -0.34 -0.02 0.24 -0.51 4.01 3.39 1uh1G1 GLY 7 HA3 -0.27 0.19 0.64 -0.51 4.01 4.06 1uh1G1 ALA 8 H -0.56 0.14 0.16 -0.55 8.40 7.60 1uh1G1 ALA 8 HA -0.40 0.29 0.94 -0.75 4.34 4.42 1uh1G1 ALA 8 HB3 -0.27 -0.01 -0.03 -0.04 1.41 1.06 1uh1G1 PHE 9 H 0.01 0.44 0.28 -0.55 8.34 8.52 1uh1G1 PHE 9 HA -0.18 0.15 0.82 -0.75 4.62 4.66 1uh1G1 PHE 9 HB2 -0.10 0.05 0.15 -0.04 3.15 3.21 1uh1G1 PHE 9 HB3 -0.11 -0.01 0.30 -0.04 3.06 3.20 1uh1G1 PHE 9 HD2 -0.57 0.04 -0.16 -0.04 7.28 6.55 1uh1G1 PHE 9 HE2 -1.00 0.03 -0.22 -0.04 7.38 6.16 1uh1G1 PHE 9 HZ -0.38 0.03 -0.00 -0.04 7.32 6.92 1uh1G1 THR 10 H 0.17 0.46 0.43 -0.55 8.28 8.79 1uh1G1 THR 10 HA 0.07 0.12 0.61 -0.75 4.39 4.43 1uh1G1 THR 10 HB 0.11 0.05 -0.06 -0.04 4.32 4.38 1uh1G1 THR 10 HG23 0.12 0.01 0.05 -0.04 1.22 1.35 1uh1G1 GLY 11 H 0.15 0.23 0.19 -0.55 8.43 8.46 1uh1G1 GLY 11 HA2 0.16 0.16 0.33 -0.51 4.01 4.15 1uh1G1 GLY 11 HA3 0.20 0.10 0.44 -0.51 4.01 4.23 1uh1G1 ILE 12 H 0.13 0.27 0.19 -0.55 8.25 8.28 1uh1G1 ILE 12 HA -0.11 0.11 1.07 -0.75 4.18 4.50 1uh1G1 ILE 12 HB 0.07 -0.01 0.08 -0.04 1.89 1.99 1uh1G1 ILE 12 HG12 0.07 0.01 -0.23 -0.04 1.49 1.29 1uh1G1 ILE 12 HG13 0.14 0.04 -0.29 -0.04 1.21 1.06 1uh1G1 ILE 12 HG23 -0.13 0.00 -0.24 -0.04 0.93 0.52 1uh1G1 ILE 12 HD13 0.19 -0.03 -0.17 -0.04 0.88 0.82 1uh1G1 ARG 13 H -0.23 0.52 0.34 -0.55 8.46 8.54 1uh1G1 ARG 13 HA -0.09 0.16 0.95 -0.75 4.34 4.61 1uh1G1 ARG 13 HB2 -0.21 0.20 0.05 -0.04 1.90 1.90 1uh1G1 ARG 13 HB3 -0.13 -0.01 -0.00 -0.04 1.80 1.61 1uh1G1 ARG 13 HG2 -0.37 0.02 -0.09 -0.04 1.67 1.19 1uh1G1 ARG 13 HG3 -0.75 -0.12 -0.41 -0.04 1.67 0.35 1uh1G1 ARG 13 HD2 -0.21 0.19 -0.27 -0.04 3.22 2.90 1uh1G1 ARG 13 HD3 -0.14 0.00 -0.10 -0.04 3.22 2.95 1uh1G1 GLU 14 H -0.23 0.42 0.38 -0.55 8.60 8.62 1uh1G1 GLU 14 HA -0.19 0.32 0.96 -0.75 4.29 4.63 1uh1G1 GLU 14 HB2 -0.13 0.07 -0.18 -0.04 2.09 1.81 1uh1G1 GLU 14 HB3 -0.18 -0.07 0.05 -0.04 1.99 1.75 1uh1G1 GLU 14 HG2 -0.20 -0.02 -0.31 -0.04 2.34 1.76 1uh1G1 GLU 14 HG3 -0.15 0.02 -0.22 -0.04 2.34 1.95 1uh1G1 ILE 15 H -0.28 0.60 0.31 -0.55 8.25 8.33 1uh1G1 ILE 15 HA -0.45 0.18 1.14 -0.75 4.18 4.31 1uh1G1 ILE 15 HB -0.46 -0.02 0.11 -0.04 1.89 1.49 1uh1G1 ILE 15 HG12 -0.42 0.02 -0.10 -0.04 1.49 0.96 1uh1G1 ILE 15 HG13 -0.35 -0.07 -0.40 -0.04 1.21 0.35 1uh1G1 ILE 15 HG23 -0.62 0.00 -0.19 -0.04 0.93 0.08 1uh1G1 ILE 15 HD13 -0.66 0.00 -0.12 -0.04 0.88 0.07 1uh1G1 ASN 16 H -0.46 0.86 0.34 -0.55 8.53 8.72 1uh1G1 ASN 16 HA -0.23 0.32 1.20 -0.75 4.76 5.30 1uh1G1 ASN 16 HB2 -0.26 -0.01 0.11 -0.04 2.88 2.68 1uh1G1 ASN 16 HB3 -0.18 0.01 -0.03 -0.04 2.79 2.54 1uh1G1 ASN 16 HD21 -0.17 -0.01 -0.21 -0.04 7.03 6.60 1uh1G1 ASN 16 HD22 -0.23 0.02 -0.22 -0.04 7.74 7.27 1uh1G1 LEU 17 H -0.19 0.52 0.29 -0.55 8.37 8.45 1uh1G1 LEU 17 HA -0.12 0.24 0.82 -0.75 4.35 4.54 1uh1G1 LEU 17 HB2 0.08 0.13 0.16 -0.04 1.64 1.97 1uh1G1 LEU 17 HB3 -0.03 -0.08 -0.09 -0.04 1.64 1.40 1uh1G1 LEU 17 HG -0.15 -0.02 -0.07 -0.04 1.64 1.36 1uh1G1 LEU 17 HD13 -0.10 0.00 -0.38 -0.04 0.93 0.41 1uh1G1 LEU 17 HD23 0.25 -0.01 -0.14 -0.04 0.89 0.96 1uh1G1 SER 18 H -0.04 0.49 0.30 -0.55 8.46 8.67 1uh1G1 SER 18 HA 0.08 0.45 0.92 -0.75 4.49 5.20 1uh1G1 SER 18 HB2 0.08 -0.02 -0.28 -0.04 3.95 3.69 1uh1G1 SER 18 HB3 -0.02 0.03 -0.23 -0.04 3.93 3.66 1uh1G1 TYR 19 H -0.06 0.47 0.35 -0.55 8.29 8.50 1uh1G1 TYR 19 HA 0.20 0.16 0.82 -0.75 4.56 4.99 1uh1G1 TYR 19 HB2 0.15 0.04 -0.03 -0.04 3.06 3.18 1uh1G1 TYR 19 HB3 0.10 0.07 -0.27 -0.04 2.98 2.84 1uh1G1 TYR 19 HD2 0.06 -0.01 -0.25 -0.04 7.15 6.91 1uh1G1 TYR 19 HE2 0.06 0.06 -0.08 -0.04 6.85 6.85 1uh1G1 ASN 20 H 0.39 0.55 0.23 -0.55 8.53 9.15 1uh1G1 ASN 20 HA -0.04 0.17 0.88 -0.75 4.76 5.02 1uh1G1 ASN 20 HB2 0.03 0.13 -0.05 -0.04 2.88 2.96 1uh1G1 ASN 20 HB3 0.23 -0.10 0.22 -0.04 2.79 3.09 1uh1G1 ASN 20 HD21 -0.04 0.02 0.06 -0.04 7.03 7.03 1uh1G1 ASN 20 HD22 -0.08 0.17 0.18 -0.04 7.74 7.96 1uh1G1 LYS 21 H 0.07 0.23 0.10 -0.55 8.42 8.26 1uh1G1 LYS 21 HA 0.21 0.09 0.22 -0.75 4.32 4.08 1uh1G1 LYS 21 HB2 0.09 0.06 0.10 -0.04 1.87 2.07 1uh1G1 LYS 21 HB3 0.21 0.04 0.07 -0.04 1.79 2.06 1uh1G1 LYS 21 HG2 0.07 -0.06 0.11 -0.04 1.46 1.54 1uh1G1 LYS 21 HG3 0.05 0.02 -0.00 -0.04 1.46 1.49 1uh1G1 LYS 21 HD2 0.09 0.03 0.02 -0.04 1.69 1.79 1uh1G1 LYS 21 HD3 0.16 0.01 0.03 -0.04 1.68 1.83 1uh1G1 LYS 21 HE2 0.04 0.01 0.00 -0.04 2.99 3.01 1uh1G1 LYS 21 HE3 0.06 0.02 0.01 -0.04 2.99 3.04 1uh1G1 GLU 22 H 0.06 -0.13 -0.74 -0.55 8.60 7.24 1uh1G1 GLU 22 HA 0.01 0.27 0.98 -0.75 4.29 4.79 1uh1G1 GLU 22 HB2 0.02 -0.07 -0.01 -0.04 2.09 1.99 1uh1G1 GLU 22 HB3 0.01 0.03 -0.04 -0.04 1.99 1.94 1uh1G1 GLU 22 HG2 0.01 0.08 -0.04 -0.04 2.34 2.35 1uh1G1 GLU 22 HG3 0.02 -0.07 -0.16 -0.04 2.34 2.08 1uh1G1 THR 23 H 0.05 0.01 -0.02 -0.55 8.28 7.76 1uh1G1 THR 23 HA -0.20 0.25 1.05 -0.75 4.39 4.74 1uh1G1 THR 23 HB -0.72 0.04 0.02 -0.04 4.32 3.61 1uh1G1 THR 23 HG23 0.11 -0.01 -0.11 -0.04 1.22 1.18 1uh1G1 ALA 24 H 0.04 0.13 0.20 -0.55 8.40 8.22 1uh1G1 ALA 24 HA 0.02 0.22 0.68 -0.75 4.34 4.51 1uh1G1 ALA 24 HB3 -0.19 0.08 -0.06 -0.04 1.41 1.20 1uh1G1 ILE 25 H 0.11 0.52 0.32 -0.55 8.25 8.65 1uh1G1 ILE 25 HA 0.17 0.02 0.72 -0.75 4.18 4.34 1uh1G1 ILE 25 HB 0.05 0.00 0.16 -0.04 1.89 2.06 1uh1G1 ILE 25 HG12 0.08 0.11 -0.21 -0.04 1.49 1.43 1uh1G1 ILE 25 HG13 0.02 -0.04 -0.19 -0.04 1.21 0.96 1uh1G1 ILE 25 HG23 0.03 0.02 -0.13 -0.04 0.93 0.80 1uh1G1 ILE 25 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.80 1uh1G1 GLY 26 H -0.18 0.73 0.30 -0.55 8.43 8.73 1uh1G1 GLY 26 HA2 -0.63 0.20 0.80 -0.51 4.01 3.87 1uh1G1 GLY 26 HA3 -1.82 -0.11 0.29 -0.51 4.01 1.86 1uh1G1 ASP 27 H -0.38 -0.02 0.15 -0.55 8.40 7.60 1uh1G1 ASP 27 HA -0.13 0.26 0.70 -0.75 4.63 4.71 1uh1G1 ASP 27 HB2 -0.11 -0.08 -0.03 -0.04 2.71 2.44 1uh1G1 ASP 27 HB3 -0.11 0.12 0.03 -0.04 2.70 2.70 1uh1G1 PHE 28 H -0.04 0.73 0.31 -0.55 8.34 8.80 1uh1G1 PHE 28 HA -0.17 0.13 0.80 -0.75 4.62 4.63 1uh1G1 PHE 28 HB2 -0.14 0.06 -0.28 -0.04 3.15 2.75 1uh1G1 PHE 28 HB3 -0.23 -0.02 0.01 -0.04 3.06 2.78 1uh1G1 PHE 28 HD2 -0.13 0.02 -0.14 -0.04 7.28 6.99 1uh1G1 PHE 28 HE2 -0.21 -0.04 -0.14 -0.04 7.38 6.95 1uh1G1 PHE 28 HZ -1.42 -0.02 -0.13 -0.04 7.32 5.70 1uh1G1 GLN 29 H -0.77 0.43 0.24 -0.55 8.47 7.83 1uh1G1 GLN 29 HA -0.33 0.16 0.69 -0.75 4.36 4.13 1uh1G1 GLN 29 HB2 -0.26 -0.02 -0.22 -0.04 2.15 1.61 1uh1G1 GLN 29 HB3 -0.29 -0.01 0.01 -0.04 2.02 1.69 1uh1G1 GLN 29 HG2 -0.26 0.17 -0.34 -0.04 2.40 1.92 1uh1G1 GLN 29 HG3 -0.22 -0.07 -0.13 -0.04 2.39 1.93 1uh1G1 GLN 29 HE21 -0.18 -0.15 -0.26 -0.04 6.97 6.33 1uh1G1 GLN 29 HE22 -0.17 0.47 -0.09 -0.04 7.69 7.85 1uh1G1 VAL 30 H -0.24 0.26 0.15 -0.55 8.24 7.85 1uh1G1 VAL 30 HA -0.47 0.23 1.21 -0.75 4.13 4.34 1uh1G1 VAL 30 HB -0.67 -0.03 0.04 -0.04 2.12 1.43 1uh1G1 VAL 30 HG13 -0.72 0.02 -0.13 -0.04 0.97 0.10 1uh1G1 VAL 30 HG23 -0.45 -0.01 -0.21 -0.04 0.95 0.24 1uh1G1 VAL 31 H -0.37 0.79 0.34 -0.55 8.24 8.46 1uh1G1 VAL 31 HA -0.18 0.13 1.09 -0.75 4.13 4.42 1uh1G1 VAL 31 HB -0.20 -0.10 0.26 -0.04 2.12 2.03 1uh1G1 VAL 31 HG13 -0.13 0.01 -0.16 -0.04 0.97 0.66 1uh1G1 VAL 31 HG23 -0.17 0.00 -0.10 -0.04 0.95 0.64 1uh1G1 TYR 32 H -0.01 0.48 0.26 -0.55 8.29 8.48 1uh1G1 TYR 32 HA -0.20 0.02 0.85 -0.75 4.56 4.48 1uh1G1 TYR 32 HB2 -0.73 0.02 0.05 -0.04 3.06 2.36 1uh1G1 TYR 32 HB3 -0.34 0.05 0.22 -0.04 2.98 2.86 1uh1G1 TYR 32 HD2 -0.26 0.10 -0.03 -0.04 7.15 6.91 1uh1G1 TYR 32 HE2 0.06 -0.06 -0.09 -0.04 6.85 6.71 1uh1G1 ASP 33 H -0.01 0.64 0.22 -0.55 8.40 8.70 1uh1G1 ASP 33 HA -0.13 0.25 0.75 -0.75 4.63 4.75 1uh1G1 ASP 33 HB2 -0.96 0.07 -0.26 -0.04 2.71 1.52 1uh1G1 ASP 33 HB3 -0.28 -0.08 -0.11 -0.04 2.70 2.19 1uh1G1 LEU 34 H 0.07 1.06 0.09 -0.55 8.37 9.04 1uh1G1 LEU 34 HA 0.11 0.03 1.02 -0.75 4.35 4.75 1uh1G1 LEU 34 HB2 0.19 -0.02 -0.08 -0.04 1.64 1.69 1uh1G1 LEU 34 HB3 0.15 0.12 0.11 -0.04 1.64 1.98 1uh1G1 LEU 34 HG 0.04 0.02 -0.11 -0.04 1.64 1.55 1uh1G1 LEU 34 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.90 1uh1G1 LEU 34 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1uh1G1 ASN 35 H 0.07 0.13 -0.00 -0.55 8.53 8.19 1uh1G1 ASN 35 HA 0.07 0.04 0.31 -0.75 4.76 4.43 1uh1G1 ASN 35 HB2 0.04 0.18 -0.02 -0.04 2.88 3.04 1uh1G1 ASN 35 HB3 0.04 0.03 0.16 -0.04 2.79 2.98 1uh1G1 ASN 35 HD21 0.00 0.03 0.00 -0.04 7.03 7.02 1uh1G1 ASN 35 HD22 0.03 0.02 0.06 -0.04 7.74 7.81 1uh1G1 GLY 36 H 0.13 0.01 -0.24 -0.55 8.43 7.78 1uh1G1 GLY 36 HA2 0.19 -0.01 0.22 -0.51 4.01 3.90 1uh1G1 GLY 36 HA3 0.10 0.16 0.47 -0.51 4.01 4.23 1uh1G1 SER 37 H 0.07 0.32 -0.60 -0.55 8.46 7.70 1uh1G1 SER 37 HA 0.05 0.25 0.98 -0.75 4.49 5.01 1uh1G1 SER 37 HB2 0.07 0.12 0.04 -0.04 3.95 4.14 1uh1G1 SER 37 HB3 0.06 0.07 -0.03 -0.04 3.93 3.99 1uh1G1 PRO 38 HA -0.05 0.15 0.50 -0.51 4.44 4.53 1uh1G1 PRO 38 HB2 -0.03 -0.01 0.03 -0.04 2.28 2.23 1uh1G1 PRO 38 HB3 -0.06 0.01 0.02 -0.04 2.02 1.95 1uh1G1 PRO 38 HG2 -0.01 0.04 0.06 -0.04 2.03 2.07 1uh1G1 PRO 38 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 1uh1G1 PRO 38 HD2 0.01 0.10 0.21 -0.04 3.68 3.95 1uh1G1 PRO 38 HD3 0.02 0.24 0.21 -0.04 3.65 4.08 1uh1G1 TYR 39 H 0.04 0.79 0.22 -0.55 8.29 8.79 1uh1G1 TYR 39 HA -0.01 0.16 0.85 -0.75 4.56 4.81 1uh1G1 TYR 39 HB2 0.05 0.05 -0.15 -0.04 3.06 2.97 1uh1G1 TYR 39 HB3 -0.07 -0.12 -0.03 -0.04 2.98 2.71 1uh1G1 TYR 39 HD2 -0.04 -0.06 -0.20 -0.04 7.15 6.81 1uh1G1 TYR 39 HE2 0.09 -0.03 -0.06 -0.04 6.85 6.81 1uh1G1 VAL 40 H -0.36 0.19 0.05 -0.55 8.24 7.57 1uh1G1 VAL 40 HA -0.14 -0.00 0.67 -0.75 4.13 3.89 1uh1G1 VAL 40 HB -0.24 -0.01 0.15 -0.04 2.12 1.99 1uh1G1 VAL 40 HG13 -0.15 0.04 -0.13 -0.04 0.97 0.69 1uh1G1 VAL 40 HG23 -0.14 -0.00 -0.02 -0.04 0.95 0.74 1uh1G1 GLY 41 H -0.06 0.44 0.52 -0.55 8.43 8.79 1uh1G1 GLY 41 HA2 0.19 0.03 0.50 -0.51 4.01 4.23 1uh1G1 GLY 41 HA3 0.15 0.03 0.47 -0.51 4.01 4.15 1uh1G1 GLN 42 H 0.08 0.08 0.19 -0.55 8.47 8.28 1uh1G1 GLN 42 HA -0.11 0.07 0.46 -0.75 4.36 4.03 1uh1G1 GLN 42 HB2 0.05 0.02 0.13 -0.04 2.15 2.31 1uh1G1 GLN 42 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 1uh1G1 GLN 42 HG2 -0.19 0.09 -0.34 -0.04 2.40 1.93 1uh1G1 GLN 42 HG3 -0.05 -0.02 0.04 -0.04 2.39 2.33 1uh1G1 GLN 42 HE21 0.17 0.00 -0.02 -0.04 6.97 7.08 1uh1G1 GLN 42 HE22 0.16 0.05 -0.11 -0.04 7.69 7.75 1uh1G1 ASN 43 H -0.19 0.12 0.16 -0.55 8.53 8.07 1uh1G1 ASN 43 HA -0.35 0.10 0.70 -0.75 4.76 4.45 1uh1G1 ASN 43 HB2 -0.17 0.02 0.05 -0.04 2.88 2.74 1uh1G1 ASN 43 HB3 -0.14 -0.02 0.14 -0.04 2.79 2.72 1uh1G1 ASN 43 HD21 -0.09 -0.03 -0.15 -0.04 7.03 6.72 1uh1G1 ASN 43 HD22 -0.09 -0.01 -0.07 -0.04 7.74 7.53 1uh1G1 HIS 44 H -0.44 0.61 0.35 -0.55 8.41 8.38 1uh1G1 HIS 44 HA -0.10 0.08 0.69 -0.75 4.63 4.54 1uh1G1 HIS 44 HB2 -0.42 0.00 0.21 -0.04 3.26 3.01 1uh1G1 HIS 44 HB3 -0.35 0.04 -0.01 -0.04 3.20 2.83 1uh1G1 HIS 44 HD2 -0.50 -0.05 -0.06 -0.04 6.97 6.32 1uh1G1 HIS 44 HE1 0.14 -0.05 -0.08 -0.04 7.75 7.72 1uh1G1 LYS 45 H 0.01 0.20 0.14 -0.55 8.42 8.22 1uh1G1 LYS 45 HA -0.07 0.06 0.97 -0.75 4.32 4.53 1uh1G1 LYS 45 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 1uh1G1 LYS 45 HB3 -0.01 0.08 0.01 -0.04 1.79 1.83 1uh1G1 LYS 45 HG2 -0.06 -0.06 -0.18 -0.04 1.46 1.12 1uh1G1 LYS 45 HG3 -0.07 0.00 -0.43 -0.04 1.46 0.92 1uh1G1 LYS 45 HD2 -0.05 -0.04 -0.09 -0.04 1.69 1.47 1uh1G1 LYS 45 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 1uh1G1 LYS 45 HE2 -0.01 0.11 -0.05 -0.04 2.99 3.00 1uh1G1 LYS 45 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1uh1G1 SER 46 H -0.09 -0.02 0.03 -0.55 8.46 7.83 1uh1G1 SER 46 HA -0.21 0.24 0.35 -0.75 4.49 4.12 1uh1G1 SER 46 HB2 -0.30 -0.00 -0.09 -0.04 3.95 3.52 1uh1G1 SER 46 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.92 1uh1G1 PHE 47 H -0.22 0.60 0.20 -0.55 8.34 8.37 1uh1G1 PHE 47 HA -0.09 0.08 0.43 -0.75 4.62 4.28 1uh1G1 PHE 47 HB2 -0.26 -0.10 -0.09 -0.04 3.15 2.66 1uh1G1 PHE 47 HB3 -0.14 -0.03 0.03 -0.04 3.06 2.87 1uh1G1 PHE 47 HD2 0.06 0.01 -0.07 -0.04 7.28 7.24 1uh1G1 PHE 47 HE2 0.00 0.03 0.07 -0.04 7.38 7.44 1uh1G1 PHE 47 HZ 0.01 -0.02 0.03 -0.04 7.32 7.30 1uh1G1 ILE 48 H -0.14 0.05 -0.22 -0.55 8.25 7.39 1uh1G1 ILE 48 HA -0.15 0.21 0.87 -0.75 4.18 4.37 1uh1G1 ILE 48 HB -0.25 -0.04 0.15 -0.04 1.89 1.70 1uh1G1 ILE 48 HG12 -0.30 -0.04 0.06 -0.04 1.49 1.17 1uh1G1 ILE 48 HG13 -0.10 0.08 -0.28 -0.04 1.21 0.87 1uh1G1 ILE 48 HG23 -0.85 -0.01 -0.12 -0.04 0.93 -0.09 1uh1G1 ILE 48 HD13 -0.33 -0.01 -0.03 -0.04 0.88 0.48 1uh1G1 THR 49 H -0.12 0.14 0.12 -0.55 8.28 7.87 1uh1G1 THR 49 HA 0.10 0.20 0.88 -0.75 4.39 4.81 1uh1G1 THR 49 HB -0.02 -0.15 0.19 -0.04 4.32 4.29 1uh1G1 THR 49 HG23 -0.00 0.03 -0.16 -0.04 1.22 1.04 1uh1G1 GLY 50 H -0.06 0.15 0.17 -0.55 8.43 8.14 1uh1G1 GLY 50 HA2 -0.12 0.04 0.32 -0.51 4.01 3.74 1uh1G1 GLY 50 HA3 -0.25 0.17 0.76 -0.51 4.01 4.18 1uh1G1 PHE 51 H 0.04 -0.02 0.01 -0.55 8.34 7.82 1uh1G1 PHE 51 HA -0.07 0.24 0.71 -0.75 4.62 4.74 1uh1G1 PHE 51 HB2 -0.03 -0.03 -0.04 -0.04 3.15 3.00 1uh1G1 PHE 51 HB3 -0.04 -0.07 -0.06 -0.04 3.06 2.85 1uh1G1 PHE 51 HD2 0.03 -0.07 -0.28 -0.04 7.28 6.92 1uh1G1 PHE 51 HE2 0.18 0.05 -0.23 -0.04 7.38 7.35 1uh1G1 PHE 51 HZ -0.04 0.20 -0.06 -0.04 7.32 7.38 1uh1G1 THR 52 H -0.17 0.80 0.44 -0.55 8.28 8.80 1uh1G1 THR 52 HA -0.08 0.19 0.88 -0.75 4.39 4.63 1uh1G1 THR 52 HB -0.87 -0.09 0.22 -0.04 4.32 3.54 1uh1G1 THR 52 HG23 -0.04 0.05 -0.03 -0.04 1.22 1.16 1uh1G1 PRO 53 HA -0.01 0.12 0.60 -0.51 4.44 4.65 1uh1G1 PRO 53 HB2 -0.04 0.02 -0.05 -0.04 2.28 2.17 1uh1G1 PRO 53 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.97 1uh1G1 PRO 53 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1uh1G1 PRO 53 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 1uh1G1 PRO 53 HD2 -0.03 0.07 0.30 -0.04 3.68 3.99 1uh1G1 PRO 53 HD3 -0.01 0.22 0.20 -0.04 3.65 4.02 1uh1G1 VAL 54 H -0.06 0.62 0.37 -0.55 8.24 8.61 1uh1G1 VAL 54 HA -0.04 0.11 0.77 -0.75 4.13 4.22 1uh1G1 VAL 54 HB -0.31 -0.02 0.05 -0.04 2.12 1.79 1uh1G1 VAL 54 HG13 -0.50 -0.01 -0.17 -0.04 0.97 0.25 1uh1G1 VAL 54 HG23 0.02 0.02 -0.23 -0.04 0.95 0.72 1uh1G1 LYS 55 H -0.05 0.22 0.15 -0.55 8.42 8.19 1uh1G1 LYS 55 HA -0.14 0.24 1.09 -0.75 4.32 4.75 1uh1G1 LYS 55 HB2 -0.08 0.00 -0.03 -0.04 1.87 1.72 1uh1G1 LYS 55 HB3 -0.05 -0.00 0.12 -0.04 1.79 1.82 1uh1G1 LYS 55 HG2 -0.09 -0.05 -0.35 -0.04 1.46 0.93 1uh1G1 LYS 55 HG3 -0.12 0.01 -0.10 -0.04 1.46 1.21 1uh1G1 LYS 55 HD2 -0.04 0.00 -0.06 -0.04 1.69 1.55 1uh1G1 LYS 55 HD3 -0.06 -0.00 -0.10 -0.04 1.68 1.48 1uh1G1 LYS 55 HE2 -0.06 -0.01 -0.07 -0.04 2.99 2.82 1uh1G1 LYS 55 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 1uh1G1 ILE 56 H -0.20 0.78 0.28 -0.55 8.25 8.56 1uh1G1 ILE 56 HA -0.14 0.19 0.93 -0.75 4.18 4.41 1uh1G1 ILE 56 HB -0.35 -0.08 0.23 -0.04 1.89 1.65 1uh1G1 ILE 56 HG12 0.03 0.05 -0.15 -0.04 1.49 1.37 1uh1G1 ILE 56 HG13 -0.16 -0.01 -0.31 -0.04 1.21 0.69 1uh1G1 ILE 56 HG23 -0.90 0.00 -0.16 -0.04 0.93 -0.17 1uh1G1 ILE 56 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 1uh1G1 SER 57 H -0.07 0.24 0.03 -0.55 8.46 8.11 1uh1G1 SER 57 HA -0.11 0.10 0.86 -0.75 4.49 4.59 1uh1G1 SER 57 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 1uh1G1 SER 57 HB3 -0.02 0.09 -0.01 -0.04 3.93 3.95 1uh1G1 LEU 58 H -0.07 0.69 0.40 -0.55 8.37 8.85 1uh1G1 LEU 58 HA 0.01 0.07 0.74 -0.75 4.35 4.42 1uh1G1 LEU 58 HB2 0.04 0.14 0.06 -0.04 1.64 1.84 1uh1G1 LEU 58 HB3 0.07 0.00 -0.09 -0.04 1.64 1.57 1uh1G1 LEU 58 HG -0.17 0.05 -0.22 -0.04 1.64 1.25 1uh1G1 LEU 58 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.64 1uh1G1 LEU 58 HD23 -0.20 -0.01 -0.28 -0.04 0.89 0.36 1uh1G1 ASP 59 H 0.08 0.10 0.07 -0.55 8.40 8.10 1uh1G1 ASP 59 HA 0.07 0.17 0.54 -0.75 4.63 4.66 1uh1G1 ASP 59 HB2 0.06 0.01 0.11 -0.04 2.71 2.86 1uh1G1 ASP 59 HB3 0.05 -0.09 0.21 -0.04 2.70 2.82 1uh1G1 PHE 60 H 0.21 0.50 -0.08 -0.55 8.34 8.43 1uh1G1 PHE 60 HA 0.06 0.07 0.42 -0.75 4.62 4.42 1uh1G1 PHE 60 HB2 0.02 0.10 0.13 -0.04 3.15 3.36 1uh1G1 PHE 60 HB3 0.02 -0.01 0.09 -0.04 3.06 3.12 1uh1G1 PHE 60 HD2 0.04 0.09 -0.10 -0.04 7.28 7.27 1uh1G1 PHE 60 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.28 1uh1G1 PHE 60 HZ 0.04 -0.04 -0.13 -0.04 7.32 7.15 1uh1G1 PRO 61 HA -0.80 0.07 0.34 -0.51 4.44 3.54 1uh1G1 PRO 61 HB2 -0.44 0.05 0.05 -0.04 2.28 1.90 1uh1G1 PRO 61 HB3 -1.60 -0.01 0.06 -0.04 2.02 0.42 1uh1G1 PRO 61 HG2 -0.26 0.04 0.02 -0.04 2.03 1.79 1uh1G1 PRO 61 HG3 -0.46 0.02 -0.02 -0.04 2.03 1.52 1uh1G1 PRO 61 HD2 -0.16 0.04 0.20 -0.04 3.68 3.72 1uh1G1 PRO 61 HD3 -0.14 0.21 0.52 -0.04 3.65 4.20 1uh1G1 SER 62 H -0.06 0.27 0.02 -0.55 8.46 8.14 1uh1G1 SER 62 HA 0.03 0.10 0.57 -0.75 4.49 4.44 1uh1G1 SER 62 HB2 0.02 -0.02 0.08 -0.04 3.95 3.99 1uh1G1 SER 62 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.93 1uh1G1 GLU 63 H 0.06 0.52 -0.12 -0.55 8.60 8.51 1uh1G1 GLU 63 HA -0.05 0.16 0.96 -0.75 4.29 4.60 1uh1G1 GLU 63 HB2 0.03 0.07 0.00 -0.04 2.09 2.15 1uh1G1 GLU 63 HB3 0.07 -0.16 0.05 -0.04 1.99 1.91 1uh1G1 GLU 63 HG2 0.07 0.04 -0.39 -0.04 2.34 2.01 1uh1G1 GLU 63 HG3 0.02 -0.10 0.02 -0.04 2.34 2.23 1uh1G1 TYR 64 H -0.39 0.19 0.21 -0.55 8.29 7.74 1uh1G1 TYR 64 HA 0.11 0.14 0.74 -0.75 4.56 4.80 1uh1G1 TYR 64 HB2 0.10 0.01 0.09 -0.04 3.06 3.23 1uh1G1 TYR 64 HB3 0.09 0.10 -0.15 -0.04 2.98 2.98 1uh1G1 TYR 64 HD2 0.05 0.15 -0.32 -0.04 7.15 7.00 1uh1G1 TYR 64 HE2 0.04 0.07 -0.01 -0.04 6.85 6.90 1uh1G1 ILE 65 H 0.24 0.13 0.14 -0.55 8.25 8.21 1uh1G1 ILE 65 HA 0.16 0.04 0.50 -0.75 4.18 4.13 1uh1G1 ILE 65 HB 0.24 -0.03 0.10 -0.04 1.89 2.16 1uh1G1 ILE 65 HG12 0.16 0.01 -0.13 -0.04 1.49 1.49 1uh1G1 ILE 65 HG13 0.13 -0.05 -0.01 -0.04 1.21 1.25 1uh1G1 ILE 65 HG23 0.33 0.01 -0.18 -0.04 0.93 1.05 1uh1G1 ILE 65 HD13 0.17 0.01 -0.08 -0.04 0.88 0.93 1uh1G1 MET 66 H 0.13 0.66 0.55 -0.55 8.47 9.27 1uh1G1 MET 66 HA 0.20 0.23 0.97 -0.75 4.52 5.16 1uh1G1 MET 66 HB2 0.06 0.07 0.01 -0.04 2.15 2.25 1uh1G1 MET 66 HB3 0.09 -0.01 0.06 -0.04 2.03 2.13 1uh1G1 MET 66 HG2 0.17 0.07 -0.07 -0.04 2.63 2.77 1uh1G1 MET 66 HG3 -0.09 -0.08 -0.13 -0.04 2.56 2.22 1uh1G1 MET 66 HE3 0.10 0.01 0.03 -0.04 2.10 2.20 1uh1G1 GLU 67 H 0.15 0.37 0.35 -0.55 8.60 8.92 1uh1G1 GLU 67 HA 0.12 0.40 0.79 -0.75 4.29 4.84 1uh1G1 GLU 67 HB2 0.06 0.04 -0.08 -0.04 2.09 2.07 1uh1G1 GLU 67 HB3 0.06 -0.05 -0.01 -0.04 1.99 1.95 1uh1G1 GLU 67 HG2 0.03 -0.05 -0.44 -0.04 2.34 1.82 1uh1G1 GLU 67 HG3 0.05 -0.00 -0.31 -0.04 2.34 2.04 1uh1G1 VAL 68 H 0.13 0.49 0.23 -0.55 8.24 8.54 1uh1G1 VAL 68 HA 0.04 0.32 1.08 -0.75 4.13 4.82 1uh1G1 VAL 68 HB 0.30 -0.01 0.11 -0.04 2.12 2.47 1uh1G1 VAL 68 HG13 0.28 0.00 -0.12 -0.04 0.97 1.09 1uh1G1 VAL 68 HG23 0.47 -0.01 -0.17 -0.04 0.95 1.20 1uh1G1 SER 69 H -0.17 0.59 0.37 -0.55 8.46 8.71 1uh1G1 SER 69 HA -0.40 0.24 0.94 -0.75 4.49 4.52 1uh1G1 SER 69 HB2 -0.32 0.09 0.16 -0.04 3.95 3.84 1uh1G1 SER 69 HB3 -0.14 -0.07 -0.11 -0.04 3.93 3.57 1uh1G1 GLY 70 H -1.09 0.62 0.38 -0.55 8.43 7.79 1uh1G1 GLY 70 HA2 -0.27 -0.06 0.12 -0.51 4.01 3.29 1uh1G1 GLY 70 HA3 -0.40 0.27 0.48 -0.51 4.01 3.85 1uh1G1 TYR 71 H 0.13 0.31 0.24 -0.55 8.29 8.42 1uh1G1 TYR 71 HA 0.06 0.30 0.94 -0.75 4.56 5.10 1uh1G1 TYR 71 HB2 -0.01 -0.02 0.01 -0.04 3.06 3.00 1uh1G1 TYR 71 HB3 0.02 0.17 -0.31 -0.04 2.98 2.82 1uh1G1 TYR 71 HD2 -0.04 -0.05 -0.60 -0.04 7.15 6.42 1uh1G1 TYR 71 HE2 -0.05 0.02 -0.20 -0.04 6.85 6.58 1uh1G1 THR 72 H 0.26 0.66 0.36 -0.55 8.28 9.01 1uh1G1 THR 72 HA 0.19 0.19 1.20 -0.75 4.39 5.22 1uh1G1 THR 72 HB 0.12 0.06 0.08 -0.04 4.32 4.54 1uh1G1 THR 72 HG23 0.19 -0.02 -0.10 -0.04 1.22 1.25 1uh1G1 GLY 73 H 0.08 0.64 0.44 -0.55 8.43 9.05 1uh1G1 GLY 73 HA2 0.06 0.05 0.70 -0.51 4.01 4.32 1uh1G1 GLY 73 HA3 0.04 0.12 0.42 -0.51 4.01 4.08 1uh1G1 ASN 74 H 0.00 0.16 0.17 -0.55 8.53 8.32 1uh1G1 ASN 74 HA 0.02 0.31 0.84 -0.75 4.76 5.18 1uh1G1 ASN 74 HB2 0.01 -0.01 0.08 -0.04 2.88 2.91 1uh1G1 ASN 74 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.72 1uh1G1 ASN 74 HD21 -0.01 0.06 -0.10 -0.04 7.03 6.94 1uh1G1 ASN 74 HD22 -0.00 -0.00 -0.05 -0.04 7.74 7.64 1uh1G1 VAL 75 H 0.02 0.74 0.20 -0.55 8.24 8.65 1uh1G1 VAL 75 HA -0.12 0.14 0.85 -0.75 4.13 4.25 1uh1G1 VAL 75 HB -0.47 0.02 0.04 -0.04 2.12 1.68 1uh1G1 VAL 75 HG13 -0.98 -0.01 -0.14 -0.04 0.97 -0.20 1uh1G1 VAL 75 HG23 -0.32 0.01 -0.31 -0.04 0.95 0.29 1uh1G1 SER 76 H 0.01 0.21 0.10 -0.55 8.46 8.23 1uh1G1 SER 76 HA 0.08 0.05 0.33 -0.75 4.49 4.19 1uh1G1 SER 76 HB2 0.51 0.16 -0.12 -0.04 3.95 4.46 1uh1G1 SER 76 HB3 0.29 0.02 0.25 -0.04 3.93 4.45 1uh1G1 GLY 77 H -0.01 0.03 -0.34 -0.55 8.43 7.56 1uh1G1 GLY 77 HA2 -0.07 -0.01 0.22 -0.51 4.01 3.63 1uh1G1 GLY 77 HA3 -0.20 0.13 0.41 -0.51 4.01 3.85 1uh1G1 TYR 78 H 0.16 0.45 -0.48 -0.55 8.29 7.86 1uh1G1 TYR 78 HA 0.07 0.17 0.92 -0.75 4.56 4.97 1uh1G1 TYR 78 HB2 0.24 0.05 0.05 -0.04 3.06 3.36 1uh1G1 TYR 78 HB3 0.16 0.05 -0.03 -0.04 2.98 3.11 1uh1G1 TYR 78 HD2 0.16 0.05 0.02 -0.04 7.15 7.35 1uh1G1 TYR 78 HE2 0.00 -0.02 0.02 -0.04 6.85 6.81 1uh1G1 VAL 79 H 0.17 0.16 0.16 -0.55 8.24 8.17 1uh1G1 VAL 79 HA 0.09 0.28 0.77 -0.75 4.13 4.52 1uh1G1 VAL 79 HB 0.11 -0.02 0.19 -0.04 2.12 2.36 1uh1G1 VAL 79 HG13 0.08 0.01 -0.10 -0.04 0.97 0.92 1uh1G1 VAL 79 HG23 0.06 -0.02 -0.04 -0.04 0.95 0.91 1uh1G1 VAL 80 H 0.09 0.55 0.43 -0.55 8.24 8.76 1uh1G1 VAL 80 HA 0.15 0.38 0.95 -0.75 4.13 4.86 1uh1G1 VAL 80 HB 0.18 0.09 -0.04 -0.04 2.12 2.31 1uh1G1 VAL 80 HG13 0.32 -0.04 -0.43 -0.04 0.97 0.79 1uh1G1 VAL 80 HG23 -0.06 -0.02 -0.24 -0.04 0.95 0.60 1uh1G1 VAL 81 H 0.12 0.73 0.23 -0.55 8.24 8.78 1uh1G1 VAL 81 HA 0.18 0.12 0.88 -0.75 4.13 4.56 1uh1G1 VAL 81 HB 0.05 -0.04 0.18 -0.04 2.12 2.27 1uh1G1 VAL 81 HG13 0.14 -0.02 -0.12 -0.04 0.97 0.93 1uh1G1 VAL 81 HG23 0.20 0.02 -0.17 -0.04 0.95 0.96 1uh1G1 ARG 82 H 0.13 0.40 0.36 -0.55 8.46 8.79 1uh1G1 ARG 82 HA 0.02 -0.09 0.73 -0.75 4.34 4.24 1uh1G1 ARG 82 HB2 0.06 0.09 0.08 -0.04 1.90 2.09 1uh1G1 ARG 82 HB3 -0.02 0.02 0.17 -0.04 1.80 1.94 1uh1G1 ARG 82 HG2 -0.05 -0.07 -0.14 -0.04 1.67 1.37 1uh1G1 ARG 82 HG3 0.05 -0.06 -0.03 -0.04 1.67 1.59 1uh1G1 ARG 82 HD2 -0.04 -0.20 -0.16 -0.04 3.22 2.79 1uh1G1 ARG 82 HD3 -0.02 0.25 -0.01 -0.04 3.22 3.40 1uh1G1 SER 83 H 0.15 0.40 0.25 -0.55 8.46 8.71 1uh1G1 SER 83 HA 0.05 0.36 0.96 -0.75 4.49 5.12 1uh1G1 SER 83 HB2 0.04 0.16 -0.73 -0.04 3.95 3.38 1uh1G1 SER 83 HB3 0.22 -0.16 -0.09 -0.04 3.93 3.85 1uh1G1 LEU 84 H -0.00 0.48 0.29 -0.55 8.37 8.60 1uh1G1 LEU 84 HA -0.13 0.26 0.95 -0.75 4.35 4.67 1uh1G1 LEU 84 HB2 -0.01 -0.03 -0.22 -0.04 1.64 1.35 1uh1G1 LEU 84 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 1uh1G1 LEU 84 HG -0.38 -0.03 -0.07 -0.04 1.64 1.11 1uh1G1 LEU 84 HD13 -0.06 0.04 -0.03 -0.04 0.93 0.84 1uh1G1 LEU 84 HD23 -0.21 -0.01 -0.14 -0.04 0.89 0.49 1uh1G1 THR 85 H -0.33 0.68 0.37 -0.55 8.28 8.46 1uh1G1 THR 85 HA -0.15 0.24 0.95 -0.75 4.39 4.68 1uh1G1 THR 85 HB -0.16 -0.05 -0.04 -0.04 4.32 4.02 1uh1G1 THR 85 HG23 -0.07 0.01 -0.41 -0.04 1.22 0.71 1uh1G1 PHE 86 H 0.20 0.64 0.25 -0.55 8.34 8.88 1uh1G1 PHE 86 HA 0.14 0.28 1.16 -0.75 4.62 5.45 1uh1G1 PHE 86 HB2 0.18 -0.02 0.17 -0.04 3.15 3.44 1uh1G1 PHE 86 HB3 0.14 -0.02 -0.02 -0.04 3.06 3.12 1uh1G1 PHE 86 HD2 0.21 0.04 -0.06 -0.04 7.28 7.44 1uh1G1 PHE 86 HE2 0.23 0.01 -0.14 -0.04 7.38 7.44 1uh1G1 PHE 86 HZ 0.09 0.01 -0.13 -0.04 7.32 7.24 1uh1G1 LYS 87 H 0.18 0.66 0.30 -0.55 8.42 9.00 1uh1G1 LYS 87 HA 0.15 0.15 1.11 -0.75 4.32 4.97 1uh1G1 LYS 87 HB2 0.04 -0.02 -0.05 -0.04 1.87 1.80 1uh1G1 LYS 87 HB3 0.07 -0.06 0.17 -0.04 1.79 1.93 1uh1G1 LYS 87 HG2 0.04 0.15 -0.20 -0.04 1.46 1.41 1uh1G1 LYS 87 HG3 0.02 0.00 -0.05 -0.04 1.46 1.39 1uh1G1 LYS 87 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.53 1uh1G1 LYS 87 HD3 0.02 -0.05 -0.09 -0.04 1.68 1.52 1uh1G1 LYS 87 HE2 0.01 0.06 -0.10 -0.04 2.99 2.92 1uh1G1 LYS 87 HE3 -0.00 0.00 -0.10 -0.04 2.99 2.84 1uh1G1 THR 88 H 0.17 0.71 0.38 -0.55 8.28 8.99 1uh1G1 THR 88 HA 0.06 0.09 1.07 -0.75 4.39 4.86 1uh1G1 THR 88 HB 0.01 0.09 0.09 -0.04 4.32 4.47 1uh1G1 THR 88 HG23 0.25 0.02 -0.21 -0.04 1.22 1.24 1uh1G1 ASN 89 H -0.26 0.29 0.30 -0.55 8.53 8.31 1uh1G1 ASN 89 HA -0.09 0.15 0.55 -0.75 4.76 4.61 1uh1G1 ASN 89 HB2 -0.16 0.03 0.20 -0.04 2.88 2.91 1uh1G1 ASN 89 HB3 -0.48 0.05 0.16 -0.04 2.79 2.48 1uh1G1 ASN 89 HD21 -0.10 0.50 0.24 -0.04 7.03 7.63 1uh1G1 ASN 89 HD22 -0.10 -0.04 0.09 -0.04 7.74 7.65 1uh1G1 LYS 90 H -0.02 -0.17 -0.35 -0.55 8.42 7.33 1uh1G1 LYS 90 HA -0.02 0.32 1.08 -0.75 4.32 4.94 1uh1G1 LYS 90 HB2 0.03 -0.10 0.02 -0.04 1.87 1.78 1uh1G1 LYS 90 HB3 0.01 0.02 -0.01 -0.04 1.79 1.78 1uh1G1 LYS 90 HG2 -0.02 0.11 -0.07 -0.04 1.46 1.45 1uh1G1 LYS 90 HG3 -0.04 -0.06 -0.21 -0.04 1.46 1.11 1uh1G1 LYS 90 HD2 0.03 -0.09 -0.05 -0.04 1.69 1.54 1uh1G1 LYS 90 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1uh1G1 LYS 90 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 1uh1G1 LYS 90 HE3 0.00 0.10 -0.21 -0.04 2.99 2.84 1uh1G1 LYS 91 H 0.03 -0.00 0.07 -0.55 8.42 7.96 1uh1G1 LYS 91 HA -0.10 0.21 0.68 -0.75 4.32 4.36 1uh1G1 LYS 91 HB2 -0.07 -0.04 -0.46 -0.04 1.87 1.25 1uh1G1 LYS 91 HB3 -0.45 -0.03 -0.18 -0.04 1.79 1.09 1uh1G1 LYS 91 HG2 -0.41 0.04 0.06 -0.04 1.46 1.10 1uh1G1 LYS 91 HG3 -0.16 0.08 0.09 -0.04 1.46 1.43 1uh1G1 LYS 91 HD2 -0.07 -0.01 -0.07 -0.04 1.69 1.49 1uh1G1 LYS 91 HD3 -0.48 -0.03 -0.09 -0.04 1.68 1.03 1uh1G1 LYS 91 HE2 -0.21 0.04 0.01 -0.04 2.99 2.80 1uh1G1 LYS 91 HE3 -0.09 0.01 0.01 -0.04 2.99 2.88 1uh1G1 THR 92 H -0.23 0.26 0.17 -0.55 8.28 7.93 1uh1G1 THR 92 HA 0.00 0.14 1.06 -0.75 4.39 4.84 1uh1G1 THR 92 HB -0.10 0.01 0.09 -0.04 4.32 4.28 1uh1G1 THR 92 HG23 -0.05 0.01 -0.32 -0.04 1.22 0.81 1uh1G1 TYR 93 H 0.26 0.77 0.25 -0.55 8.29 9.03 1uh1G1 TYR 93 HA 0.04 0.16 0.95 -0.75 4.56 4.94 1uh1G1 TYR 93 HB2 0.30 -0.05 0.22 -0.04 3.06 3.50 1uh1G1 TYR 93 HB3 0.35 0.00 0.00 -0.04 2.98 3.29 1uh1G1 TYR 93 HD2 0.13 0.15 -0.02 -0.04 7.15 7.37 1uh1G1 TYR 93 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.73 1uh1G1 GLY 94 H -0.26 0.23 0.12 -0.55 8.43 7.97 1uh1G1 GLY 94 HA2 -1.33 0.13 0.07 -0.51 4.01 2.36 1uh1G1 GLY 94 HA3 -0.66 0.15 0.90 -0.51 4.01 3.89 1uh1G1 PRO 95 HA -0.30 0.19 0.37 -0.51 4.44 4.20 1uh1G1 PRO 95 HB2 -0.10 0.05 -0.22 -0.04 2.28 1.97 1uh1G1 PRO 95 HB3 -0.09 0.00 -0.08 -0.04 2.02 1.81 1uh1G1 PRO 95 HG2 -0.12 0.03 -0.02 -0.04 2.03 1.87 1uh1G1 PRO 95 HG3 -0.07 0.03 -0.02 -0.04 2.03 1.93 1uh1G1 PRO 95 HD2 -0.13 0.13 0.19 -0.04 3.68 3.83 1uh1G1 PRO 95 HD3 -0.11 0.06 0.17 -0.04 3.65 3.74 1uh1G1 TYR 96 H -0.14 0.49 0.27 -0.55 8.29 8.36 1uh1G1 TYR 96 HA -0.52 0.15 0.84 -0.75 4.56 4.28 1uh1G1 TYR 96 HB2 -0.16 0.01 0.11 -0.04 3.06 2.98 1uh1G1 TYR 96 HB3 -0.63 -0.02 -0.06 -0.04 2.98 2.24 1uh1G1 TYR 96 HD2 -0.16 0.04 -0.06 -0.04 7.15 6.93 1uh1G1 TYR 96 HE2 0.13 0.01 -0.16 -0.04 6.85 6.79 1uh1G1 GLY 97 H -0.34 0.11 0.03 -0.55 8.43 7.69 1uh1G1 GLY 97 HA2 0.28 -0.05 0.13 -0.51 4.01 3.86 1uh1G1 GLY 97 HA3 0.08 0.38 0.84 -0.51 4.01 4.81 1uh1G1 VAL 98 H 0.04 0.40 0.01 -0.55 8.24 8.15 1uh1G1 VAL 98 HA -0.02 0.12 0.63 -0.75 4.13 4.11 1uh1G1 VAL 98 HB -0.04 0.06 0.05 -0.04 2.12 2.15 1uh1G1 VAL 98 HG13 -0.08 -0.03 -0.22 -0.04 0.97 0.61 1uh1G1 VAL 98 HG23 0.01 0.09 -0.37 -0.04 0.95 0.63 1uh1G1 THR 99 H -0.12 0.20 -0.02 -0.55 8.28 7.80 1uh1G1 THR 99 HA -0.36 0.08 0.41 -0.75 4.39 3.77 1uh1G1 THR 99 HB -0.30 0.00 0.02 -0.04 4.32 4.00 1uh1G1 THR 99 HG23 -0.04 0.02 -0.16 -0.04 1.22 0.99 1uh1G1 SER 100 H -0.30 0.58 -0.23 -0.55 8.46 7.95 1uh1G1 SER 100 HA -0.35 0.13 0.72 -0.75 4.49 4.24 1uh1G1 SER 100 HB2 -0.15 -0.00 -0.29 -0.04 3.95 3.46 1uh1G1 SER 100 HB3 -0.11 0.02 -0.10 -0.04 3.93 3.70 1uh1G1 GLY 101 H -0.03 0.23 0.15 -0.55 8.43 8.23 1uh1G1 GLY 101 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 1uh1G1 GLY 101 HA3 0.10 0.29 0.95 -0.51 4.01 4.85 1uh1G1 THR 102 H 0.16 0.60 0.38 -0.55 8.28 8.87 1uh1G1 THR 102 HA 0.13 0.20 1.04 -0.75 4.39 5.01 1uh1G1 THR 102 HB 0.07 0.10 0.06 -0.04 4.32 4.51 1uh1G1 THR 102 HG23 0.06 -0.02 0.02 -0.04 1.22 1.24 1uh1G1 PRO 103 HA -0.55 0.29 0.78 -0.51 4.44 4.45 1uh1G1 PRO 103 HB2 -0.34 0.01 -0.02 -0.04 2.28 1.88 1uh1G1 PRO 103 HB3 -0.71 0.01 0.02 -0.04 2.02 1.29 1uh1G1 PRO 103 HG2 -0.06 0.01 0.07 -0.04 2.03 2.01 1uh1G1 PRO 103 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 1uh1G1 PRO 103 HD2 0.05 0.06 0.29 -0.04 3.68 4.04 1uh1G1 PRO 103 HD3 0.15 0.22 0.17 -0.04 3.65 4.15 1uh1G1 PHE 104 H -0.54 0.55 0.38 -0.55 8.34 8.18 1uh1G1 PHE 104 HA -0.06 0.11 0.68 -0.75 4.62 4.60 1uh1G1 PHE 104 HB2 -0.03 0.00 0.05 -0.04 3.15 3.13 1uh1G1 PHE 104 HB3 -0.03 0.07 -0.20 -0.04 3.06 2.85 1uh1G1 PHE 104 HD2 0.02 0.04 -0.34 -0.04 7.28 6.96 1uh1G1 PHE 104 HE2 0.19 0.02 -0.31 -0.04 7.38 7.24 1uh1G1 PHE 104 HZ 0.28 0.02 -0.21 -0.04 7.32 7.38 1uh1G1 ASN 105 H 0.11 0.29 0.20 -0.55 8.53 8.58 1uh1G1 ASN 105 HA -0.03 0.23 0.88 -0.75 4.76 5.08 1uh1G1 ASN 105 HB2 -0.05 -0.00 0.01 -0.04 2.88 2.80 1uh1G1 ASN 105 HB3 -0.14 0.01 -0.15 -0.04 2.79 2.46 1uh1G1 ASN 105 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.91 1uh1G1 ASN 105 HD22 -0.01 -0.01 -0.15 -0.04 7.74 7.54 1uh1G1 LEU 106 H 0.11 0.81 0.30 -0.55 8.37 9.03 1uh1G1 LEU 106 HA 0.07 0.23 1.00 -0.75 4.35 4.91 1uh1G1 LEU 106 HB2 0.13 -0.01 -0.05 -0.04 1.64 1.67 1uh1G1 LEU 106 HB3 0.17 -0.08 0.20 -0.04 1.64 1.90 1uh1G1 LEU 106 HG 0.09 0.05 -0.31 -0.04 1.64 1.42 1uh1G1 LEU 106 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1uh1G1 LEU 106 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.81 1uh1G1 PRO 107 HA 0.07 0.15 0.75 -0.51 4.44 4.90 1uh1G1 PRO 107 HB2 0.04 -0.00 -0.05 -0.04 2.28 2.22 1uh1G1 PRO 107 HB3 0.04 0.03 0.02 -0.04 2.02 2.07 1uh1G1 PRO 107 HG2 0.02 0.04 0.00 -0.04 2.03 2.05 1uh1G1 PRO 107 HG3 0.02 -0.01 -0.10 -0.04 2.03 1.90 1uh1G1 PRO 107 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 1uh1G1 PRO 107 HD3 0.04 0.29 -0.14 -0.04 3.65 3.80 1uh1G1 ILE 108 H 0.08 0.63 0.26 -0.55 8.25 8.67 1uh1G1 ILE 108 HA 0.06 0.12 0.97 -0.75 4.18 4.58 1uh1G1 ILE 108 HB 0.12 0.09 0.08 -0.04 1.89 2.14 1uh1G1 ILE 108 HG12 0.08 0.00 -0.35 -0.04 1.49 1.18 1uh1G1 ILE 108 HG13 0.11 0.06 -0.44 -0.04 1.21 0.89 1uh1G1 ILE 108 HG23 0.06 -0.04 -0.43 -0.04 0.93 0.48 1uh1G1 ILE 108 HD13 0.13 -0.02 -0.28 -0.04 0.88 0.67 1uh1G1 GLU 109 H 0.04 0.14 0.06 -0.55 8.60 8.30 1uh1G1 GLU 109 HA 0.05 0.11 0.55 -0.75 4.29 4.24 1uh1G1 GLU 109 HB2 0.03 -0.04 0.14 -0.04 2.09 2.18 1uh1G1 GLU 109 HB3 0.03 0.01 -0.01 -0.04 1.99 1.98 1uh1G1 GLU 109 HG2 0.03 0.02 -0.00 -0.04 2.34 2.35 1uh1G1 GLU 109 HG3 0.03 0.00 0.00 -0.04 2.34 2.34 1uh1G1 ASN 110 H 0.03 0.12 -0.01 -0.55 8.53 8.13 1uh1G1 ASN 110 HA 0.02 0.19 0.83 -0.75 4.76 5.05 1uh1G1 ASN 110 HB2 0.02 -0.02 -0.16 -0.04 2.88 2.68 1uh1G1 ASN 110 HB3 0.01 -0.03 0.08 -0.04 2.79 2.81 1uh1G1 ASN 110 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1uh1G1 ASN 110 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 1uh1G1 GLY 111 H -0.00 0.23 0.12 -0.55 8.43 8.23 1uh1G1 GLY 111 HA2 0.00 0.07 0.43 -0.51 4.01 4.00 1uh1G1 GLY 111 HA3 0.02 0.13 0.87 -0.51 4.01 4.52 1uh1G1 LEU 112 H 0.03 0.45 0.39 -0.55 8.37 8.69 1uh1G1 LEU 112 HA 0.07 0.24 0.88 -0.75 4.35 4.79 1uh1G1 LEU 112 HB2 0.04 -0.08 -0.11 -0.04 1.64 1.45 1uh1G1 LEU 112 HB3 0.07 0.02 -0.01 -0.04 1.64 1.68 1uh1G1 LEU 112 HG -0.06 -0.06 -0.38 -0.04 1.64 1.10 1uh1G1 LEU 112 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1uh1G1 LEU 112 HD23 -0.18 0.06 0.04 -0.04 0.89 0.76 1uh1G1 ILE 113 H 0.12 0.19 0.15 -0.55 8.25 8.16 1uh1G1 ILE 113 HA 0.05 0.29 0.79 -0.75 4.18 4.55 1uh1G1 ILE 113 HB 0.12 -0.06 0.14 -0.04 1.89 2.05 1uh1G1 ILE 113 HG12 0.09 0.05 -0.11 -0.04 1.49 1.48 1uh1G1 ILE 113 HG13 0.14 0.02 -0.11 -0.04 1.21 1.22 1uh1G1 ILE 113 HG23 -0.18 -0.01 -0.10 -0.04 0.93 0.59 1uh1G1 ILE 113 HD13 0.27 -0.00 -0.13 -0.04 0.88 0.97 1uh1G1 VAL 114 H 0.07 0.67 0.25 -0.55 8.24 8.68 1uh1G1 VAL 114 HA 0.14 0.16 0.83 -0.75 4.13 4.52 1uh1G1 VAL 114 HB 0.06 -0.00 0.13 -0.04 2.12 2.27 1uh1G1 VAL 114 HG13 0.07 -0.01 -0.38 -0.04 0.97 0.62 1uh1G1 VAL 114 HG23 0.06 0.02 -0.25 -0.04 0.95 0.74 1uh1G1 GLY 115 H -0.02 0.21 0.13 -0.55 8.43 8.20 1uh1G1 GLY 115 HA2 0.33 0.06 0.44 -0.51 4.01 4.32 1uh1G1 GLY 115 HA3 -0.14 0.30 0.46 -0.51 4.01 4.12 1uh1G1 PHE 116 H 0.58 0.23 0.22 -0.55 8.34 8.81 1uh1G1 PHE 116 HA 0.43 0.34 1.11 -0.75 4.62 5.74 1uh1G1 PHE 116 HB2 0.69 -0.06 0.02 -0.04 3.15 3.76 1uh1G1 PHE 116 HB3 0.56 0.06 0.01 -0.04 3.06 3.65 1uh1G1 PHE 116 HD2 0.45 0.04 -0.08 -0.04 7.28 7.65 1uh1G1 PHE 116 HE2 0.33 0.00 -0.14 -0.04 7.38 7.53 1uh1G1 PHE 116 HZ 0.34 -0.00 -0.13 -0.04 7.32 7.49 1uh1G1 LYS 117 H 0.36 0.59 0.39 -0.55 8.42 9.21 1uh1G1 LYS 117 HA -0.21 0.04 0.62 -0.75 4.32 4.01 1uh1G1 LYS 117 HB2 -0.05 0.17 0.28 -0.04 1.87 2.23 1uh1G1 LYS 117 HB3 0.27 -0.08 -0.05 -0.04 1.79 1.89 1uh1G1 LYS 117 HG2 0.04 -0.01 -0.14 -0.04 1.46 1.31 1uh1G1 LYS 117 HG3 -0.03 -0.02 -0.18 -0.04 1.46 1.20 1uh1G1 LYS 117 HD2 -0.07 -0.02 -0.12 -0.04 1.69 1.43 1uh1G1 LYS 117 HD3 -0.15 -0.01 -0.13 -0.04 1.68 1.36 1uh1G1 LYS 117 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.85 1uh1G1 LYS 117 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1uh1G1 GLY 118 H -1.40 0.67 0.37 -0.55 8.43 7.52 1uh1G1 GLY 118 HA2 -0.18 -0.00 0.34 -0.51 4.01 3.66 1uh1G1 GLY 118 HA3 -0.43 0.15 0.67 -0.51 4.01 3.89 1uh1G1 SER 119 H -0.45 0.50 0.34 -0.55 8.46 8.31 1uh1G1 SER 119 HA -0.10 0.24 0.72 -0.75 4.49 4.60 1uh1G1 SER 119 HB2 -0.48 0.03 -0.23 -0.04 3.95 3.23 1uh1G1 SER 119 HB3 -1.08 -0.10 -0.03 -0.04 3.93 2.68 1uh1G1 ILE 120 H -0.04 0.66 0.08 -0.55 8.25 8.41 1uh1G1 ILE 120 HA -0.13 0.15 0.97 -0.75 4.18 4.42 1uh1G1 ILE 120 HB -0.07 0.04 -0.05 -0.04 1.89 1.77 1uh1G1 ILE 120 HG12 -0.02 0.01 -0.17 -0.04 1.49 1.27 1uh1G1 ILE 120 HG13 0.16 -0.17 -0.65 -0.04 1.21 0.51 1uh1G1 ILE 120 HG23 -0.20 0.02 -0.51 -0.04 0.93 0.20 1uh1G1 ILE 120 HD13 -0.08 0.00 -0.19 -0.04 0.88 0.57 1uh1G1 GLY 121 H -0.28 0.52 0.12 -0.55 8.43 8.24 1uh1G1 GLY 121 HA2 -1.90 0.16 0.92 -0.51 4.01 2.69 1uh1G1 GLY 121 HA3 -0.54 0.05 0.47 -0.51 4.01 3.48 1uh1G1 TYR 122 H -0.30 0.19 0.20 -0.55 8.29 7.84 1uh1G1 TYR 122 HA -0.51 -0.05 0.58 -0.75 4.56 3.82 1uh1G1 TYR 122 HB2 -1.33 0.02 0.13 -0.04 3.06 1.84 1uh1G1 TYR 122 HB3 -2.36 0.03 -0.02 -0.04 2.98 0.58 1uh1G1 TYR 122 HD2 -0.42 -0.06 -0.04 -0.04 7.15 6.59 1uh1G1 TYR 122 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1uh1G1 TRP 123 H -0.14 0.02 0.02 -0.55 7.97 7.32 1uh1G1 TRP 123 HA -0.05 0.35 0.80 -0.75 4.62 4.97 1uh1G1 TRP 123 HB2 0.04 -0.03 -0.14 -0.04 3.23 3.06 1uh1G1 TRP 123 HB3 0.05 0.10 0.06 -0.04 3.23 3.40 1uh1G1 TRP 123 HD1 0.32 0.11 -0.28 -0.04 7.22 7.33 1uh1G1 TRP 123 HE1 0.28 -0.04 -0.12 -0.04 10.20 10.29 1uh1G1 TRP 123 HE3 0.05 0.03 -0.11 -0.04 7.59 7.52 1uh1G1 TRP 123 HZ2 0.19 0.00 -0.08 -0.04 7.44 7.51 1uh1G1 TRP 123 HZ3 0.12 0.12 -0.06 -0.04 7.13 7.26 1uh1G1 TRP 123 HH2 0.18 0.00 -0.10 -0.04 7.19 7.23 1uh1G1 LEU 124 H 0.16 0.51 0.19 -0.55 8.37 8.68 1uh1G1 LEU 124 HA -0.02 0.16 0.66 -0.75 4.35 4.40 1uh1G1 LEU 124 HB2 -0.04 0.09 0.01 -0.04 1.64 1.66 1uh1G1 LEU 124 HB3 0.03 -0.01 0.23 -0.04 1.64 1.84 1uh1G1 LEU 124 HG -0.02 -0.08 -0.24 -0.04 1.64 1.26 1uh1G1 LEU 124 HD13 -0.05 0.06 -0.05 -0.04 0.93 0.86 1uh1G1 LEU 124 HD23 -0.33 -0.01 -0.11 -0.04 0.89 0.40 1uh1G1 ASP 125 H -0.09 0.46 0.36 -0.55 8.40 8.58 1uh1G1 ASP 125 HA 0.10 0.06 0.51 -0.75 4.63 4.55 1uh1G1 ASP 125 HB2 -0.33 -0.06 0.07 -0.04 2.71 2.35 1uh1G1 ASP 125 HB3 0.11 0.03 0.04 -0.04 2.70 2.83 1uh1G1 TYR 126 H -0.31 0.29 0.19 -0.55 8.29 7.91 1uh1G1 TYR 126 HA 0.12 0.11 0.42 -0.75 4.56 4.45 1uh1G1 TYR 126 HB2 -0.04 -0.01 0.08 -0.04 3.06 3.06 1uh1G1 TYR 126 HB3 0.01 0.20 -0.11 -0.04 2.98 3.04 1uh1G1 TYR 126 HD2 -0.03 0.06 -0.40 -0.04 7.15 6.75 1uh1G1 TYR 126 HE2 -0.06 0.03 -0.16 -0.04 6.85 6.62 1uh1G1 PHE 127 H 0.21 0.32 0.20 -0.55 8.34 8.52 1uh1G1 PHE 127 HA 0.01 0.16 0.85 -0.75 4.62 4.89 1uh1G1 PHE 127 HB2 0.01 0.06 0.16 -0.04 3.15 3.35 1uh1G1 PHE 127 HB3 -0.08 0.00 -0.24 -0.04 3.06 2.70 1uh1G1 PHE 127 HD2 0.13 -0.03 -0.13 -0.04 7.28 7.21 1uh1G1 PHE 127 HE2 0.07 -0.00 -0.15 -0.04 7.38 7.26 1uh1G1 PHE 127 HZ 0.31 -0.00 -0.18 -0.04 7.32 7.41 1uh1G1 SER 128 H 0.09 0.69 0.43 -0.55 8.46 9.13 1uh1G1 SER 128 HA -0.33 0.15 0.78 -0.75 4.49 4.34 1uh1G1 SER 128 HB2 -0.09 -0.04 -0.03 -0.04 3.95 3.75 1uh1G1 SER 128 HB3 -0.18 0.02 0.04 -0.04 3.93 3.78 1uh1G1 MET 129 H -0.13 0.23 0.16 -0.55 8.47 8.18 1uh1G1 MET 129 HA 0.07 0.30 1.18 -0.75 4.52 5.31 1uh1G1 MET 129 HB2 0.01 -0.01 -0.01 -0.04 2.15 2.09 1uh1G1 MET 129 HB3 -0.04 0.03 0.01 -0.04 2.03 1.99 1uh1G1 MET 129 HG2 0.21 0.04 -0.08 -0.04 2.63 2.75 1uh1G1 MET 129 HG3 0.22 -0.09 -0.49 -0.04 2.56 2.17 1uh1G1 MET 129 HE3 0.13 0.01 -0.11 -0.04 2.10 2.09 1uh1G1 TYR 130 H 0.23 0.60 0.27 -0.55 8.29 8.83 1uh1G1 TYR 130 HA -0.03 0.13 0.70 -0.75 4.56 4.61 1uh1G1 TYR 130 HB2 -0.02 -0.13 0.02 -0.04 3.06 2.89 1uh1G1 TYR 130 HB3 -0.02 0.06 -0.10 -0.04 2.98 2.88 1uh1G1 TYR 130 HD2 -0.01 0.07 -0.30 -0.04 7.15 6.87 1uh1G1 TYR 130 HE2 0.02 0.00 -0.24 -0.04 6.85 6.59 1uh1G1 LEU 131 H 0.03 0.21 0.20 -0.55 8.37 8.26 1uh1G1 LEU 131 HA 0.05 0.36 1.04 -0.75 4.35 5.05 1uh1G1 LEU 131 HB2 0.01 -0.03 0.11 -0.04 1.64 1.68 1uh1G1 LEU 131 HB3 0.02 0.04 0.00 -0.04 1.64 1.66 1uh1G1 LEU 131 HG 0.04 0.03 -0.15 -0.04 1.64 1.53 1uh1G1 LEU 131 HD13 0.02 0.05 -0.44 -0.04 0.93 0.51 1uh1G1 LEU 131 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1uh1G1 SER 132 H 0.04 0.49 0.38 -0.55 8.46 8.82 1uh1G1 SER 132 HA 0.02 0.15 0.64 -0.75 4.49 4.55 1uh1G1 SER 132 HB2 0.04 0.08 -0.17 -0.04 3.95 3.86 1uh1G1 SER 132 HB3 0.04 0.04 -0.10 -0.04 3.93 3.87 1uh1G1 LEU 133 H 0.01 0.18 0.06 -0.55 8.37 8.07 1uh1G1 LEU 133 HA -0.00 0.19 0.68 -0.75 4.35 4.46 1uh1G1 LEU 133 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 1uh1G1 LEU 133 HB3 -0.00 0.04 0.06 -0.04 1.64 1.70 1uh1G1 LEU 133 HG 0.00 -0.02 -0.11 -0.04 1.64 1.47 1uh1G1 LEU 133 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1uh1G1 LEU 133 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78