============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 14 0.840 -2.583 12.126 1.734 -99.200 -91.000 PHE 20 1.000 -1.020 9.572 -8.476 -99.200 -91.000 PHE 26 1.000 4.027 -2.273 -3.001 -99.200 -91.000 TRP 57 1.040 7.256 9.418 -7.159 -99.200 -91.000 TRP6 57 1.020 5.590 10.108 -8.662 -99.200 -91.000 PHE 67 1.000 9.784 5.808 0.940 -99.200 -91.000 TYR 69 0.840 9.325 0.110 -7.053 -99.200 -91.000 PHE 72 1.000 3.962 -3.015 -7.902 -99.200 -91.000 TYR 76 0.840 -10.306 7.957 -7.253 -99.200 -91.000 HIS 82 0.900 -16.585 8.202 -8.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ug1A1 GLY 1 HA2 -0.00 -0.14 0.18 -0.51 4.01 3.54 1ug1A1 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 1ug1A1 SER 2 H -0.00 0.04 0.06 -0.55 8.46 8.01 1ug1A1 SER 2 HA -0.00 -0.09 0.41 -0.75 4.49 4.06 1ug1A1 SER 2 HB2 -0.00 0.04 -0.25 -0.04 3.95 3.70 1ug1A1 SER 2 HB3 -0.00 0.05 0.20 -0.04 3.93 4.13 1ug1A1 SER 3 H -0.00 0.06 0.09 -0.55 8.46 8.06 1ug1A1 SER 3 HA -0.01 0.28 0.43 -0.75 4.49 4.44 1ug1A1 SER 3 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 1ug1A1 SER 3 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 1ug1A1 GLY 4 H -0.00 0.04 0.02 -0.55 8.43 7.94 1ug1A1 GLY 4 HA2 -0.01 0.11 0.32 -0.51 4.01 3.91 1ug1A1 GLY 4 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 1ug1A1 SER 5 H -0.00 0.04 -0.20 -0.55 8.46 7.75 1ug1A1 SER 5 HA -0.00 0.04 0.26 -0.75 4.49 4.03 1ug1A1 SER 5 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 1ug1A1 SER 5 HB3 -0.00 0.12 -0.06 -0.04 3.93 3.95 1ug1A1 SER 6 H -0.00 0.41 -0.20 -0.55 8.46 8.12 1ug1A1 SER 6 HA 0.00 -0.03 0.37 -0.75 4.49 4.09 1ug1A1 SER 6 HB2 -0.01 0.16 0.28 -0.04 3.95 4.34 1ug1A1 SER 6 HB3 0.00 -0.07 0.03 -0.04 3.93 3.85 1ug1A1 GLY 7 H -0.02 0.65 -0.03 -0.55 8.43 8.49 1ug1A1 GLY 7 HA2 -0.05 0.00 0.40 -0.51 4.01 3.85 1ug1A1 GLY 7 HA3 -0.05 -0.00 0.36 -0.51 4.01 3.81 1ug1A1 ALA 8 H -0.02 0.56 -0.19 -0.55 8.40 8.21 1ug1A1 ALA 8 HA -0.03 0.03 0.53 -0.75 4.34 4.11 1ug1A1 ALA 8 HB3 -0.00 -0.03 -0.01 -0.04 1.41 1.32 1ug1A1 SER 9 H -0.00 0.65 0.03 -0.55 8.46 8.60 1ug1A1 SER 9 HA 0.01 0.05 0.58 -0.75 4.49 4.37 1ug1A1 SER 9 HB2 0.01 0.08 0.11 -0.04 3.95 4.11 1ug1A1 SER 9 HB3 0.00 -0.08 0.06 -0.04 3.93 3.87 1ug1A1 LEU 10 H 0.02 0.87 0.02 -0.55 8.37 8.74 1ug1A1 LEU 10 HA 0.19 -0.08 0.34 -0.75 4.35 4.05 1ug1A1 LEU 10 HB2 -0.03 0.26 0.06 -0.04 1.64 1.89 1ug1A1 LEU 10 HB3 0.03 -0.03 -0.12 -0.04 1.64 1.47 1ug1A1 LEU 10 HG 0.04 0.10 -0.13 -0.04 1.64 1.61 1ug1A1 LEU 10 HD13 -0.06 -0.06 -0.13 -0.04 0.93 0.64 1ug1A1 LEU 10 HD23 0.13 -0.07 0.02 -0.04 0.89 0.92 1ug1A1 LEU 11 H 0.01 0.23 -0.72 -0.55 8.37 7.34 1ug1A1 LEU 11 HA 0.04 0.05 0.37 -0.75 4.35 4.06 1ug1A1 LEU 11 HB2 0.02 0.25 0.21 -0.04 1.64 2.08 1ug1A1 LEU 11 HB3 0.05 -0.09 0.10 -0.04 1.64 1.65 1ug1A1 LEU 11 HG -0.07 -0.02 0.01 -0.04 1.64 1.52 1ug1A1 LEU 11 HD13 -0.01 0.02 0.11 -0.04 0.93 1.02 1ug1A1 LEU 11 HD23 0.11 0.00 0.06 -0.04 0.89 1.03 1ug1A1 ALA 12 H 0.02 0.30 -0.01 -0.55 8.40 8.17 1ug1A1 ALA 12 HA 0.01 0.04 0.61 -0.75 4.34 4.25 1ug1A1 ALA 12 HB3 -0.00 -0.04 0.17 -0.04 1.41 1.50 1ug1A1 ARG 13 H 0.01 0.88 0.12 -0.55 8.46 8.92 1ug1A1 ARG 13 HA -0.13 -0.06 0.35 -0.75 4.34 3.74 1ug1A1 ARG 13 HB2 0.03 0.00 -0.09 -0.04 1.90 1.81 1ug1A1 ARG 13 HB3 -0.30 -0.01 -0.07 -0.04 1.80 1.39 1ug1A1 ARG 13 HG2 -0.16 -0.01 0.03 -0.04 1.67 1.48 1ug1A1 ARG 13 HG3 -0.05 -0.03 -0.03 -0.04 1.67 1.51 1ug1A1 ARG 13 HD2 0.04 -0.02 -0.06 -0.04 3.22 3.15 1ug1A1 ARG 13 HD3 -0.10 -0.02 -0.04 -0.04 3.22 3.02 1ug1A1 TYR 14 H 0.16 0.77 -0.07 -0.55 8.29 8.60 1ug1A1 TYR 14 HA -0.00 0.11 0.89 -0.75 4.56 4.81 1ug1A1 TYR 14 HB2 -0.00 0.13 0.05 -0.04 3.06 3.20 1ug1A1 TYR 14 HB3 0.02 0.01 0.00 -0.04 2.98 2.97 1ug1A1 TYR 14 HD2 -0.02 0.05 0.03 -0.04 7.15 7.17 1ug1A1 TYR 14 HE2 -0.03 -0.07 -0.00 -0.04 6.85 6.70 1ug1A1 PRO 15 HA 0.06 0.24 0.53 -0.51 4.44 4.76 1ug1A1 PRO 15 HB2 0.05 -0.20 0.08 -0.04 2.28 2.17 1ug1A1 PRO 15 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1ug1A1 PRO 15 HG2 0.08 -0.03 -0.02 -0.04 2.03 2.02 1ug1A1 PRO 15 HG3 0.05 0.05 0.06 -0.04 2.03 2.15 1ug1A1 PRO 15 HD2 0.23 0.11 0.14 -0.04 3.68 4.12 1ug1A1 PRO 15 HD3 0.09 0.20 0.21 -0.04 3.65 4.11 1ug1A1 PRO 16 HA 0.07 0.20 0.59 -0.51 4.44 4.78 1ug1A1 PRO 16 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 1ug1A1 PRO 16 HB3 0.05 0.07 0.12 -0.04 2.02 2.22 1ug1A1 PRO 16 HG2 0.03 -0.00 0.10 -0.04 2.03 2.11 1ug1A1 PRO 16 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1ug1A1 PRO 16 HD2 0.04 0.02 0.24 -0.04 3.68 3.94 1ug1A1 PRO 16 HD3 0.04 0.25 0.25 -0.04 3.65 4.15 1ug1A1 GLU 17 H 0.04 0.15 -0.05 -0.55 8.60 8.19 1ug1A1 GLU 17 HA 0.01 0.16 0.47 -0.75 4.29 4.18 1ug1A1 GLU 17 HB2 0.05 0.01 0.13 -0.04 2.09 2.24 1ug1A1 GLU 17 HB3 0.03 -0.02 0.09 -0.04 1.99 2.05 1ug1A1 GLU 17 HG2 0.05 -0.06 -0.09 -0.04 2.34 2.21 1ug1A1 GLU 17 HG3 0.05 0.03 -0.16 -0.04 2.34 2.21 1ug1A1 LYS 18 H 0.08 0.16 -0.95 -0.55 8.42 7.15 1ug1A1 LYS 18 HA 0.35 0.14 0.73 -0.75 4.32 4.79 1ug1A1 LYS 18 HB2 0.15 0.08 -0.01 -0.04 1.87 2.04 1ug1A1 LYS 18 HB3 0.11 0.09 0.11 -0.04 1.79 2.06 1ug1A1 LYS 18 HG2 0.08 0.10 -0.29 -0.04 1.46 1.31 1ug1A1 LYS 18 HG3 0.08 -0.17 -0.40 -0.04 1.46 0.92 1ug1A1 LYS 18 HD2 0.08 0.03 -0.01 -0.04 1.69 1.75 1ug1A1 LYS 18 HD3 0.03 0.08 -0.06 -0.04 1.68 1.68 1ug1A1 LYS 18 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1ug1A1 LYS 18 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.83 1ug1A1 LEU 19 H 0.01 0.31 -0.25 -0.55 8.37 7.90 1ug1A1 LEU 19 HA 0.04 0.16 0.92 -0.75 4.35 4.73 1ug1A1 LEU 19 HB2 0.06 -0.03 0.29 -0.04 1.64 1.93 1ug1A1 LEU 19 HB3 0.07 -0.11 0.04 -0.04 1.64 1.60 1ug1A1 LEU 19 HG 0.08 0.31 -0.23 -0.04 1.64 1.76 1ug1A1 LEU 19 HD13 0.07 0.00 -0.05 -0.04 0.93 0.91 1ug1A1 LEU 19 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.59 1ug1A1 PHE 20 H 0.16 0.68 0.43 -0.55 8.34 9.05 1ug1A1 PHE 20 HA 0.09 0.09 1.23 -0.75 4.62 5.27 1ug1A1 PHE 20 HB2 0.00 -0.09 -0.00 -0.04 3.15 3.02 1ug1A1 PHE 20 HB3 0.04 -0.04 -0.04 -0.04 3.06 2.99 1ug1A1 PHE 20 HD2 0.06 -0.03 -0.62 -0.04 7.28 6.65 1ug1A1 PHE 20 HE2 0.11 0.05 -0.14 -0.04 7.38 7.36 1ug1A1 PHE 20 HZ 0.19 -0.00 -0.07 -0.04 7.32 7.40 1ug1A1 GLN 21 H 0.15 0.47 0.32 -0.55 8.47 8.87 1ug1A1 GLN 21 HA -0.00 0.09 1.06 -0.75 4.36 4.75 1ug1A1 GLN 21 HB2 0.10 -0.07 -0.00 -0.04 2.15 2.15 1ug1A1 GLN 21 HB3 0.10 0.04 -0.10 -0.04 2.02 2.03 1ug1A1 GLN 21 HG2 0.02 0.17 -0.03 -0.04 2.40 2.52 1ug1A1 GLN 21 HG3 -0.08 -0.08 -0.09 -0.04 2.39 2.10 1ug1A1 GLN 21 HE21 -0.05 0.08 -0.19 -0.04 6.97 6.77 1ug1A1 GLN 21 HE22 0.02 -0.07 -0.04 -0.04 7.69 7.55 1ug1A1 ALA 22 H 0.03 0.53 0.18 -0.55 8.40 8.59 1ug1A1 ALA 22 HA 0.09 0.05 0.67 -0.75 4.34 4.40 1ug1A1 ALA 22 HB3 0.05 0.02 -0.05 -0.04 1.41 1.38 1ug1A1 GLU 23 H 0.15 0.81 0.41 -0.55 8.60 9.43 1ug1A1 GLU 23 HA 0.08 0.05 0.39 -0.75 4.29 4.05 1ug1A1 GLU 23 HB2 0.13 0.06 0.13 -0.04 2.09 2.36 1ug1A1 GLU 23 HB3 0.06 -0.12 -0.03 -0.04 1.99 1.87 1ug1A1 GLU 23 HG2 0.10 -0.10 -0.37 -0.04 2.34 1.93 1ug1A1 GLU 23 HG3 0.08 0.36 -0.39 -0.04 2.34 2.35 1ug1A1 ARG 24 H 0.22 0.25 0.06 -0.55 8.46 8.44 1ug1A1 ARG 24 HA 0.10 0.21 0.77 -0.75 4.34 4.66 1ug1A1 ARG 24 HB2 0.12 -0.07 0.06 -0.04 1.90 1.98 1ug1A1 ARG 24 HB3 0.09 0.09 -0.10 -0.04 1.80 1.84 1ug1A1 ARG 24 HG2 0.21 0.03 -0.07 -0.04 1.67 1.80 1ug1A1 ARG 24 HG3 0.44 -0.03 -0.29 -0.04 1.67 1.74 1ug1A1 ARG 24 HD2 0.26 0.02 -0.10 -0.04 3.22 3.37 1ug1A1 ARG 24 HD3 0.09 0.01 -0.06 -0.04 3.22 3.21 1ug1A1 ASN 25 H 0.09 0.16 0.10 -0.55 8.53 8.33 1ug1A1 ASN 25 HA 0.08 -0.07 0.37 -0.75 4.76 4.38 1ug1A1 ASN 25 HB2 0.05 -0.00 0.20 -0.04 2.88 3.08 1ug1A1 ASN 25 HB3 0.03 0.06 0.01 -0.04 2.79 2.85 1ug1A1 ASN 25 HD21 0.02 -0.03 0.07 -0.04 7.03 7.05 1ug1A1 ASN 25 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 1ug1A1 PHE 26 H 0.16 0.11 0.10 -0.55 8.34 8.16 1ug1A1 PHE 26 HA -0.26 0.10 0.60 -0.75 4.62 4.31 1ug1A1 PHE 26 HB2 -0.18 0.11 0.02 -0.04 3.15 3.05 1ug1A1 PHE 26 HB3 -0.13 -0.09 0.09 -0.04 3.06 2.88 1ug1A1 PHE 26 HD2 -0.58 -0.03 -0.32 -0.04 7.28 6.31 1ug1A1 PHE 26 HE2 -0.33 -0.19 -0.10 -0.04 7.38 6.71 1ug1A1 PHE 26 HZ -0.29 0.02 0.07 -0.04 7.32 7.08 1ug1A1 ASN 27 H -0.71 0.21 0.12 -0.55 8.53 7.59 1ug1A1 ASN 27 HA -0.07 0.14 0.95 -0.75 4.76 5.02 1ug1A1 ASN 27 HB2 -0.15 0.03 0.01 -0.04 2.88 2.73 1ug1A1 ASN 27 HB3 -0.20 0.02 0.01 -0.04 2.79 2.58 1ug1A1 ASN 27 HD21 -0.08 0.25 -0.25 -0.04 7.03 6.91 1ug1A1 ASN 27 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.61 1ug1A1 ALA 28 H 0.03 0.10 -0.02 -0.55 8.40 7.96 1ug1A1 ALA 28 HA 0.20 -0.08 0.17 -0.75 4.34 3.88 1ug1A1 ALA 28 HB3 0.06 0.03 -0.15 -0.04 1.41 1.30 1ug1A1 ALA 29 H 0.01 -0.07 0.22 -0.55 8.40 8.01 1ug1A1 ALA 29 HA -0.05 0.23 0.88 -0.75 4.34 4.65 1ug1A1 ALA 29 HB3 -0.05 0.00 0.08 -0.04 1.41 1.41 1ug1A1 GLN 30 H 0.03 -0.07 0.17 -0.55 8.47 8.05 1ug1A1 GLN 30 HA 0.01 0.35 0.96 -0.75 4.36 4.92 1ug1A1 GLN 30 HB2 -0.01 -0.17 0.21 -0.04 2.15 2.14 1ug1A1 GLN 30 HB3 0.00 0.13 0.05 -0.04 2.02 2.17 1ug1A1 GLN 30 HG2 0.03 -0.02 0.07 -0.04 2.40 2.44 1ug1A1 GLN 30 HG3 0.03 -0.14 0.01 -0.04 2.39 2.25 1ug1A1 GLN 30 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 1ug1A1 GLN 30 HE22 0.01 0.03 -0.08 -0.04 7.69 7.61 1ug1A1 ASP 31 H -0.00 0.17 0.18 -0.55 8.40 8.20 1ug1A1 ASP 31 HA 0.01 0.20 0.52 -0.75 4.63 4.61 1ug1A1 ASP 31 HB2 -0.00 -0.01 0.14 -0.04 2.71 2.80 1ug1A1 ASP 31 HB3 -0.00 0.00 0.03 -0.04 2.70 2.69 1ug1A1 LEU 32 H -0.00 -0.06 -0.08 -0.55 8.37 7.69 1ug1A1 LEU 32 HA 0.09 0.24 0.62 -0.75 4.35 4.54 1ug1A1 LEU 32 HB2 -0.12 -0.06 0.03 -0.04 1.64 1.45 1ug1A1 LEU 32 HB3 -0.09 0.03 0.07 -0.04 1.64 1.61 1ug1A1 LEU 32 HG -0.09 -0.10 0.02 -0.04 1.64 1.43 1ug1A1 LEU 32 HD13 -0.40 0.01 -0.01 -0.04 0.93 0.49 1ug1A1 LEU 32 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.83 1ug1A1 ASP 33 H 0.06 -0.02 -0.56 -0.55 8.40 7.33 1ug1A1 ASP 33 HA 0.07 0.06 0.73 -0.75 4.63 4.73 1ug1A1 ASP 33 HB2 0.09 0.06 0.14 -0.04 2.71 2.96 1ug1A1 ASP 33 HB3 0.31 0.02 0.07 -0.04 2.70 3.06 1ug1A1 VAL 34 H -0.01 0.25 0.07 -0.55 8.24 8.00 1ug1A1 VAL 34 HA 0.04 0.13 0.64 -0.75 4.13 4.18 1ug1A1 VAL 34 HB -0.01 0.04 -0.02 -0.04 2.12 2.08 1ug1A1 VAL 34 HG13 -0.00 0.02 -0.48 -0.04 0.97 0.46 1ug1A1 VAL 34 HG23 -0.11 -0.01 -0.25 -0.04 0.95 0.54 1ug1A1 SER 35 H 0.04 0.14 0.11 -0.55 8.46 8.20 1ug1A1 SER 35 HA 0.16 0.07 0.44 -0.75 4.49 4.41 1ug1A1 SER 35 HB2 0.04 0.11 0.09 -0.04 3.95 4.14 1ug1A1 SER 35 HB3 0.04 -0.07 0.17 -0.04 3.93 4.03 1ug1A1 LEU 36 H 0.12 0.48 0.33 -0.55 8.37 8.76 1ug1A1 LEU 36 HA -0.01 0.19 0.78 -0.75 4.35 4.56 1ug1A1 LEU 36 HB2 -0.05 -0.04 -0.01 -0.04 1.64 1.49 1ug1A1 LEU 36 HB3 -0.04 0.00 0.04 -0.04 1.64 1.60 1ug1A1 LEU 36 HG -0.17 0.13 -0.47 -0.04 1.64 1.09 1ug1A1 LEU 36 HD13 -0.26 -0.01 -0.22 -0.04 0.93 0.41 1ug1A1 LEU 36 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.75 1ug1A1 LEU 37 H 0.00 0.27 0.15 -0.55 8.37 8.25 1ug1A1 LEU 37 HA 0.04 0.18 0.99 -0.75 4.35 4.80 1ug1A1 LEU 37 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 1ug1A1 LEU 37 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 1ug1A1 LEU 37 HG 0.01 0.02 -0.27 -0.04 1.64 1.36 1ug1A1 LEU 37 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 1ug1A1 LEU 37 HD23 0.02 0.09 0.04 -0.04 0.89 1.00 1ug1A1 GLU 38 H 0.05 0.13 -0.00 -0.55 8.60 8.23 1ug1A1 GLU 38 HA 0.07 0.14 -0.04 -0.75 4.29 3.71 1ug1A1 GLU 38 HB2 0.06 0.32 -0.13 -0.04 2.09 2.30 1ug1A1 GLU 38 HB3 0.07 -0.29 -0.20 -0.04 1.99 1.53 1ug1A1 GLU 38 HG2 0.04 -0.14 0.05 -0.04 2.34 2.25 1ug1A1 GLU 38 HG3 0.04 0.07 -0.19 -0.04 2.34 2.21 1ug1A1 GLY 39 H 0.02 -0.17 -0.62 -0.55 8.43 7.12 1ug1A1 GLY 39 HA2 0.02 0.23 0.64 -0.51 4.01 4.38 1ug1A1 GLY 39 HA3 0.01 -0.07 0.20 -0.51 4.01 3.65 1ug1A1 ASP 40 H 0.01 0.36 -0.17 -0.55 8.40 8.05 1ug1A1 ASP 40 HA -0.03 0.06 0.57 -0.75 4.63 4.49 1ug1A1 ASP 40 HB2 -0.01 -0.11 0.28 -0.04 2.71 2.83 1ug1A1 ASP 40 HB3 -0.03 0.11 -0.02 -0.04 2.70 2.72 1ug1A1 LEU 41 H -0.06 0.12 0.23 -0.55 8.37 8.11 1ug1A1 LEU 41 HA -0.07 0.12 1.06 -0.75 4.35 4.70 1ug1A1 LEU 41 HB2 -0.19 0.01 -0.03 -0.04 1.64 1.38 1ug1A1 LEU 41 HB3 -0.16 -0.00 0.10 -0.04 1.64 1.54 1ug1A1 LEU 41 HG -0.17 0.21 0.06 -0.04 1.64 1.70 1ug1A1 LEU 41 HD13 -0.56 -0.03 -0.24 -0.04 0.93 0.06 1ug1A1 LEU 41 HD23 -0.34 0.02 -0.10 -0.04 0.89 0.43 1ug1A1 VAL 42 H -0.06 0.89 0.45 -0.55 8.24 8.96 1ug1A1 VAL 42 HA -0.14 0.23 0.90 -0.75 4.13 4.37 1ug1A1 VAL 42 HB -0.16 -0.12 -0.06 -0.04 2.12 1.73 1ug1A1 VAL 42 HG13 -0.10 -0.03 -0.44 -0.04 0.97 0.36 1ug1A1 VAL 42 HG23 -0.05 -0.02 -0.25 -0.04 0.95 0.59 1ug1A1 GLY 43 H -0.46 0.16 0.23 -0.55 8.43 7.82 1ug1A1 GLY 43 HA2 -0.20 0.34 1.18 -0.51 4.01 4.82 1ug1A1 GLY 43 HA3 -1.10 0.04 0.39 -0.51 4.01 2.83 1ug1A1 VAL 44 H 0.03 0.33 0.17 -0.55 8.24 8.21 1ug1A1 VAL 44 HA -0.15 -0.08 0.35 -0.75 4.13 3.51 1ug1A1 VAL 44 HB 0.05 0.06 0.13 -0.04 2.12 2.31 1ug1A1 VAL 44 HG13 -0.27 -0.02 -0.25 -0.04 0.97 0.39 1ug1A1 VAL 44 HG23 -0.35 -0.01 -0.07 -0.04 0.95 0.48 1ug1A1 ILE 45 H -0.15 0.63 0.50 -0.55 8.25 8.69 1ug1A1 ILE 45 HA 0.03 0.21 1.01 -0.75 4.18 4.67 1ug1A1 ILE 45 HB -0.12 0.07 0.03 -0.04 1.89 1.82 1ug1A1 ILE 45 HG12 0.24 0.02 -0.01 -0.04 1.49 1.70 1ug1A1 ILE 45 HG13 -0.12 0.27 -0.06 -0.04 1.21 1.25 1ug1A1 ILE 45 HG23 -0.03 -0.03 -0.12 -0.04 0.93 0.71 1ug1A1 ILE 45 HD13 -0.02 -0.06 -0.30 -0.04 0.88 0.45 1ug1A1 LYS 46 H -0.16 0.39 0.42 -0.55 8.42 8.51 1ug1A1 LYS 46 HA -0.18 0.21 0.92 -0.75 4.32 4.52 1ug1A1 LYS 46 HB2 -0.09 0.00 0.01 -0.04 1.87 1.75 1ug1A1 LYS 46 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.68 1ug1A1 LYS 46 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1ug1A1 LYS 46 HG3 -0.08 -0.06 0.07 -0.04 1.46 1.35 1ug1A1 LYS 46 HD2 -0.07 0.05 0.13 -0.04 1.69 1.76 1ug1A1 LYS 46 HD3 -0.06 0.06 -0.37 -0.04 1.68 1.27 1ug1A1 LYS 46 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.85 1ug1A1 LYS 46 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.95 1ug1A1 LYS 47 H -0.36 0.20 0.09 -0.55 8.42 7.80 1ug1A1 LYS 47 HA -1.82 0.18 0.83 -0.75 4.32 2.75 1ug1A1 LYS 47 HB2 -0.59 -0.01 0.14 -0.04 1.87 1.38 1ug1A1 LYS 47 HB3 -1.24 0.02 0.22 -0.04 1.79 0.75 1ug1A1 LYS 47 HG2 -2.37 0.03 -0.06 -0.04 1.46 -0.98 1ug1A1 LYS 47 HG3 -0.78 -0.02 -0.16 -0.04 1.46 0.46 1ug1A1 LYS 47 HD2 -0.45 -0.00 -0.00 -0.04 1.69 1.19 1ug1A1 LYS 47 HD3 -0.85 -0.02 0.02 -0.04 1.68 0.80 1ug1A1 LYS 47 HE2 -0.51 -0.01 -0.02 -0.04 2.99 2.41 1ug1A1 LYS 47 HE3 -0.46 0.01 -0.06 -0.04 2.99 2.44 1ug1A1 LYS 48 H -0.07 0.18 -0.48 -0.55 8.42 7.49 1ug1A1 LYS 48 HA 0.19 0.19 0.58 -0.75 4.32 4.53 1ug1A1 LYS 48 HB2 -0.02 -0.07 -0.21 -0.04 1.87 1.54 1ug1A1 LYS 48 HB3 0.06 -0.04 0.08 -0.04 1.79 1.85 1ug1A1 LYS 48 HG2 0.10 0.19 0.22 -0.04 1.46 1.92 1ug1A1 LYS 48 HG3 0.02 0.00 -0.03 -0.04 1.46 1.41 1ug1A1 LYS 48 HD2 0.08 -0.15 0.16 -0.04 1.69 1.75 1ug1A1 LYS 48 HD3 0.07 -0.03 0.03 -0.04 1.68 1.71 1ug1A1 LYS 48 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1ug1A1 LYS 48 HE3 0.04 0.01 0.03 -0.04 2.99 3.02 1ug1A1 ASP 49 H 0.12 0.19 0.25 -0.55 8.40 8.41 1ug1A1 ASP 49 HA 0.28 0.18 0.53 -0.75 4.63 4.88 1ug1A1 ASP 49 HB2 0.01 0.02 -0.04 -0.04 2.71 2.66 1ug1A1 ASP 49 HB3 0.32 0.23 -0.10 -0.04 2.70 3.12 1ug1A1 PRO 50 HA 0.03 0.11 0.51 -0.51 4.44 4.58 1ug1A1 PRO 50 HB2 -0.02 0.05 0.23 -0.04 2.28 2.50 1ug1A1 PRO 50 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1ug1A1 PRO 50 HG2 -0.11 0.04 0.07 -0.04 2.03 1.99 1ug1A1 PRO 50 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 1ug1A1 PRO 50 HD2 -0.17 0.11 0.08 -0.04 3.68 3.66 1ug1A1 PRO 50 HD3 0.16 0.15 0.15 -0.04 3.65 4.07 1ug1A1 MET 51 H 0.03 0.44 -0.02 -0.55 8.47 8.38 1ug1A1 MET 51 HA 0.00 0.13 0.50 -0.75 4.52 4.40 1ug1A1 MET 51 HB2 -0.00 -0.12 -0.33 -0.04 2.15 1.66 1ug1A1 MET 51 HB3 0.01 0.03 -0.18 -0.04 2.03 1.84 1ug1A1 MET 51 HG2 -0.02 0.16 0.27 -0.04 2.63 3.00 1ug1A1 MET 51 HG3 -0.05 -0.03 -0.18 -0.04 2.56 2.26 1ug1A1 MET 51 HE3 -0.02 0.00 0.01 -0.04 2.10 2.05 1ug1A1 GLY 52 H 0.05 0.06 0.10 -0.55 8.43 8.10 1ug1A1 GLY 52 HA2 0.05 0.02 0.38 -0.51 4.01 3.95 1ug1A1 GLY 52 HA3 0.04 0.24 0.94 -0.51 4.01 4.72 1ug1A1 SER 53 H 0.11 0.18 0.14 -0.55 8.46 8.33 1ug1A1 SER 53 HA 0.08 0.13 0.62 -0.75 4.49 4.57 1ug1A1 SER 53 HB2 0.09 -0.03 -0.14 -0.04 3.95 3.84 1ug1A1 SER 53 HB3 0.10 -0.16 -0.02 -0.04 3.93 3.81 1ug1A1 GLN 54 H 0.12 0.19 0.13 -0.55 8.47 8.36 1ug1A1 GLN 54 HA 0.46 0.29 0.58 -0.75 4.36 4.94 1ug1A1 GLN 54 HB2 0.46 0.07 0.11 -0.04 2.15 2.74 1ug1A1 GLN 54 HB3 0.26 0.03 0.09 -0.04 2.02 2.36 1ug1A1 GLN 54 HG2 0.11 0.01 0.05 -0.04 2.40 2.52 1ug1A1 GLN 54 HG3 0.08 -0.10 0.02 -0.04 2.39 2.34 1ug1A1 GLN 54 HE21 -0.05 -0.01 -0.39 -0.04 6.97 6.48 1ug1A1 GLN 54 HE22 0.00 0.02 -0.08 -0.04 7.69 7.60 1ug1A1 ASN 55 H 0.06 -0.04 -0.22 -0.55 8.53 7.79 1ug1A1 ASN 55 HA -0.18 0.10 0.38 -0.75 4.76 4.30 1ug1A1 ASN 55 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 1ug1A1 ASN 55 HB3 0.06 0.02 -0.13 -0.04 2.79 2.69 1ug1A1 ASN 55 HD21 -0.22 -0.06 -0.02 -0.04 7.03 6.70 1ug1A1 ASN 55 HD22 -0.18 0.04 0.00 -0.04 7.74 7.56 1ug1A1 ARG 56 H 0.17 0.08 -0.35 -0.55 8.46 7.80 1ug1A1 ARG 56 HA 0.13 0.15 0.69 -0.75 4.34 4.56 1ug1A1 ARG 56 HB2 0.29 -0.09 -0.14 -0.04 1.90 1.93 1ug1A1 ARG 56 HB3 0.23 0.01 -0.08 -0.04 1.80 1.92 1ug1A1 ARG 56 HG2 0.36 0.09 -0.30 -0.04 1.67 1.79 1ug1A1 ARG 56 HG3 -0.11 -0.04 -0.38 -0.04 1.67 1.10 1ug1A1 ARG 56 HD2 -0.08 0.04 -0.27 -0.04 3.22 2.87 1ug1A1 ARG 56 HD3 0.05 -0.03 -0.17 -0.04 3.22 3.03 1ug1A1 TRP 57 H 0.12 0.60 0.32 -0.55 7.97 8.46 1ug1A1 TRP 57 HA -0.00 0.27 0.99 -0.75 4.62 5.12 1ug1A1 TRP 57 HB2 -0.13 -0.06 0.05 -0.04 3.23 3.06 1ug1A1 TRP 57 HB3 -0.14 0.09 0.14 -0.04 3.23 3.28 1ug1A1 TRP 57 HD1 0.03 0.26 -0.52 -0.04 7.22 6.95 1ug1A1 TRP 57 HE1 0.01 -0.10 0.06 -0.04 10.20 10.13 1ug1A1 TRP 57 HE3 -0.35 -0.02 -0.06 -0.04 7.59 7.12 1ug1A1 TRP 57 HZ2 -0.00 -0.04 0.03 -0.04 7.44 7.39 1ug1A1 TRP 57 HZ3 -0.33 0.03 -0.04 -0.04 7.13 6.74 1ug1A1 TRP 57 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 1ug1A1 LEU 58 H -0.06 0.57 0.43 -0.55 8.37 8.77 1ug1A1 LEU 58 HA -0.65 0.28 1.07 -0.75 4.35 4.30 1ug1A1 LEU 58 HB2 -0.86 0.03 0.08 -0.04 1.64 0.85 1ug1A1 LEU 58 HB3 -0.27 -0.14 0.28 -0.04 1.64 1.47 1ug1A1 LEU 58 HG -0.33 0.04 -0.14 -0.04 1.64 1.17 1ug1A1 LEU 58 HD13 -1.13 0.03 -0.11 -0.04 0.93 -0.33 1ug1A1 LEU 58 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.66 1ug1A1 ILE 59 H -0.30 0.62 0.39 -0.55 8.25 8.41 1ug1A1 ILE 59 HA -0.20 0.22 0.90 -0.75 4.18 4.34 1ug1A1 ILE 59 HB -0.19 -0.03 -0.14 -0.04 1.89 1.49 1ug1A1 ILE 59 HG12 -0.19 0.01 -0.24 -0.04 1.49 1.02 1ug1A1 ILE 59 HG13 -0.23 0.06 -0.08 -0.04 1.21 0.92 1ug1A1 ILE 59 HG23 -0.11 -0.01 -0.46 -0.04 0.93 0.30 1ug1A1 ILE 59 HD13 -0.19 -0.02 -0.49 -0.04 0.88 0.14 1ug1A1 ASP 60 H -0.26 0.25 0.16 -0.55 8.40 7.99 1ug1A1 ASP 60 HA -0.09 0.34 1.22 -0.75 4.63 5.35 1ug1A1 ASP 60 HB2 0.02 0.11 0.08 -0.04 2.71 2.88 1ug1A1 ASP 60 HB3 0.04 -0.06 0.14 -0.04 2.70 2.78 1ug1A1 ASN 61 H -0.07 0.37 0.17 -0.55 8.53 8.46 1ug1A1 ASN 61 HA -0.08 0.27 0.69 -0.75 4.76 4.90 1ug1A1 ASN 61 HB2 -0.05 0.05 0.15 -0.04 2.88 2.98 1ug1A1 ASN 61 HB3 -0.09 0.02 -0.02 -0.04 2.79 2.66 1ug1A1 ASN 61 HD21 -0.03 0.11 -0.01 -0.04 7.03 7.06 1ug1A1 ASN 61 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.60 1ug1A1 GLY 62 H 0.00 0.16 -0.71 -0.55 8.43 7.34 1ug1A1 GLY 62 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 1ug1A1 GLY 62 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 1ug1A1 VAL 63 H -0.01 -0.20 -0.58 -0.55 8.24 6.90 1ug1A1 VAL 63 HA -0.00 0.22 0.73 -0.75 4.13 4.32 1ug1A1 VAL 63 HB -0.02 -0.10 -0.04 -0.04 2.12 1.93 1ug1A1 VAL 63 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1ug1A1 VAL 63 HG23 -0.01 0.10 -0.18 -0.04 0.95 0.83 1ug1A1 THR 64 H -0.02 0.02 0.08 -0.55 8.28 7.81 1ug1A1 THR 64 HA -0.01 0.21 0.60 -0.75 4.39 4.44 1ug1A1 THR 64 HB -0.00 0.11 -0.22 -0.04 4.32 4.16 1ug1A1 THR 64 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 1ug1A1 LYS 65 H -0.01 0.23 0.15 -0.55 8.42 8.23 1ug1A1 LYS 65 HA -0.09 0.27 1.13 -0.75 4.32 4.88 1ug1A1 LYS 65 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 1ug1A1 LYS 65 HB3 -0.10 0.04 0.03 -0.04 1.79 1.72 1ug1A1 LYS 65 HG2 -0.03 0.07 -0.14 -0.04 1.46 1.32 1ug1A1 LYS 65 HG3 -0.01 -0.08 -0.20 -0.04 1.46 1.12 1ug1A1 LYS 65 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1ug1A1 LYS 65 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1ug1A1 LYS 65 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 1ug1A1 LYS 65 HE3 0.01 0.02 -0.09 -0.04 2.99 2.88 1ug1A1 GLY 66 H -0.16 0.50 0.32 -0.55 8.43 8.53 1ug1A1 GLY 66 HA2 0.03 0.47 0.92 -0.51 4.01 4.93 1ug1A1 GLY 66 HA3 -0.10 -0.09 0.20 -0.51 4.01 3.51 1ug1A1 PHE 67 H 0.14 0.40 0.25 -0.55 8.34 8.58 1ug1A1 PHE 67 HA -0.09 0.35 1.12 -0.75 4.62 5.24 1ug1A1 PHE 67 HB2 -0.06 -0.10 -0.09 -0.04 3.15 2.86 1ug1A1 PHE 67 HB3 -0.08 -0.04 -0.15 -0.04 3.06 2.75 1ug1A1 PHE 67 HD2 -0.00 0.12 -0.19 -0.04 7.28 7.17 1ug1A1 PHE 67 HE2 0.01 0.05 -0.02 -0.04 7.38 7.39 1ug1A1 PHE 67 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1ug1A1 VAL 68 H -0.13 0.64 0.30 -0.55 8.24 8.50 1ug1A1 VAL 68 HA -0.29 0.10 0.76 -0.75 4.13 3.95 1ug1A1 VAL 68 HB -0.38 -0.01 -0.02 -0.04 2.12 1.67 1ug1A1 VAL 68 HG13 -1.65 0.07 -0.26 -0.04 0.97 -0.91 1ug1A1 VAL 68 HG23 -0.26 0.01 -0.25 -0.04 0.95 0.42 1ug1A1 TYR 69 H 0.11 0.13 0.13 -0.55 8.29 8.11 1ug1A1 TYR 69 HA -0.07 0.44 0.89 -0.75 4.56 5.07 1ug1A1 TYR 69 HB2 0.32 -0.08 0.19 -0.04 3.06 3.44 1ug1A1 TYR 69 HB3 0.00 0.04 0.08 -0.04 2.98 3.07 1ug1A1 TYR 69 HD2 0.31 0.06 -0.24 -0.04 7.15 7.23 1ug1A1 TYR 69 HE2 0.11 0.01 -0.09 -0.04 6.85 6.84 1ug1A1 SER 70 H -0.35 0.45 0.27 -0.55 8.46 8.29 1ug1A1 SER 70 HA -0.18 0.03 0.23 -0.75 4.49 3.82 1ug1A1 SER 70 HB2 -0.37 0.06 -0.02 -0.04 3.95 3.59 1ug1A1 SER 70 HB3 -1.07 0.04 0.09 -0.04 3.93 2.95 1ug1A1 SER 71 H -0.04 -0.06 -0.68 -0.55 8.46 7.13 1ug1A1 SER 71 HA -0.07 0.10 0.36 -0.75 4.49 4.12 1ug1A1 SER 71 HB2 -0.11 -0.05 0.06 -0.04 3.95 3.80 1ug1A1 SER 71 HB3 -0.15 -0.06 0.03 -0.04 3.93 3.70 1ug1A1 PHE 72 H 0.27 0.47 0.00 -0.55 8.34 8.53 1ug1A1 PHE 72 HA 0.10 0.03 0.47 -0.75 4.62 4.46 1ug1A1 PHE 72 HB2 0.20 0.09 0.10 -0.04 3.15 3.50 1ug1A1 PHE 72 HB3 0.25 -0.04 -0.02 -0.04 3.06 3.21 1ug1A1 PHE 72 HD2 0.30 -0.05 0.03 -0.04 7.28 7.51 1ug1A1 PHE 72 HE2 0.15 0.01 -0.03 -0.04 7.38 7.47 1ug1A1 PHE 72 HZ -0.04 0.02 -0.01 -0.04 7.32 7.25 1ug1A1 LEU 73 H 0.12 0.19 -0.55 -0.55 8.37 7.58 1ug1A1 LEU 73 HA 0.14 0.16 0.93 -0.75 4.35 4.82 1ug1A1 LEU 73 HB2 0.01 -0.05 -0.05 -0.04 1.64 1.51 1ug1A1 LEU 73 HB3 0.16 -0.00 -0.03 -0.04 1.64 1.73 1ug1A1 LEU 73 HG 0.03 -0.12 -0.36 -0.04 1.64 1.14 1ug1A1 LEU 73 HD13 -0.08 -0.02 -0.26 -0.04 0.93 0.53 1ug1A1 LEU 73 HD23 0.01 0.05 -0.34 -0.04 0.89 0.57 1ug1A1 LYS 74 H 0.26 0.41 0.29 -0.55 8.42 8.83 1ug1A1 LYS 74 HA 0.21 0.19 0.73 -0.75 4.32 4.70 1ug1A1 LYS 74 HB2 0.09 0.03 -0.01 -0.04 1.87 1.94 1ug1A1 LYS 74 HB3 0.10 0.08 -0.18 -0.04 1.79 1.74 1ug1A1 LYS 74 HG2 0.10 0.04 -0.33 -0.04 1.46 1.23 1ug1A1 LYS 74 HG3 0.14 0.03 0.00 -0.04 1.46 1.59 1ug1A1 LYS 74 HD2 0.15 -0.13 -0.19 -0.04 1.69 1.47 1ug1A1 LYS 74 HD3 0.08 0.12 -0.38 -0.04 1.68 1.46 1ug1A1 LYS 74 HE2 0.07 0.01 -0.12 -0.04 2.99 2.91 1ug1A1 LYS 74 HE3 0.09 0.02 -0.13 -0.04 2.99 2.93 1ug1A1 PRO 75 HA -1.04 0.11 0.67 -0.51 4.44 3.67 1ug1A1 PRO 75 HB2 -0.15 0.10 0.15 -0.04 2.28 2.34 1ug1A1 PRO 75 HB3 -0.21 -0.01 0.11 -0.04 2.02 1.86 1ug1A1 PRO 75 HG2 0.02 0.02 0.15 -0.04 2.03 2.17 1ug1A1 PRO 75 HG3 0.13 -0.01 0.10 -0.04 2.03 2.21 1ug1A1 PRO 75 HD2 0.07 0.09 0.18 -0.04 3.68 3.99 1ug1A1 PRO 75 HD3 0.20 0.15 0.19 -0.04 3.65 4.15 1ug1A1 TYR 76 H -0.19 0.38 0.52 -0.55 8.29 8.45 1ug1A1 TYR 76 HA -0.08 0.00 0.32 -0.75 4.56 4.05 1ug1A1 TYR 76 HB2 -0.09 -0.10 -0.08 -0.04 3.06 2.74 1ug1A1 TYR 76 HB3 -0.13 0.14 -0.02 -0.04 2.98 2.93 1ug1A1 TYR 76 HD2 -0.05 0.02 -0.05 -0.04 7.15 7.03 1ug1A1 TYR 76 HE2 -0.08 0.04 -0.04 -0.04 6.85 6.73 1ug1A1 ASN 77 H -1.43 0.12 -0.01 -0.55 8.53 6.67 1ug1A1 ASN 77 HA -0.16 0.14 0.65 -0.75 4.76 4.64 1ug1A1 ASN 77 HB2 -0.24 -0.01 0.01 -0.04 2.88 2.60 1ug1A1 ASN 77 HB3 -0.15 -0.03 0.15 -0.04 2.79 2.72 1ug1A1 ASN 77 HD21 -0.07 -0.10 0.04 -0.04 7.03 6.86 1ug1A1 ASN 77 HD22 -0.05 -0.03 0.04 -0.04 7.74 7.65 1ug1A1 PRO 78 HA 0.03 0.15 0.52 -0.51 4.44 4.63 1ug1A1 PRO 78 HB2 0.13 -0.03 0.11 -0.04 2.28 2.45 1ug1A1 PRO 78 HB3 0.32 0.08 0.20 -0.04 2.02 2.58 1ug1A1 PRO 78 HG2 0.09 -0.04 0.03 -0.04 2.03 2.07 1ug1A1 PRO 78 HG3 0.22 0.07 0.07 -0.04 2.03 2.35 1ug1A1 PRO 78 HD2 -0.00 0.07 0.13 -0.04 3.68 3.83 1ug1A1 PRO 78 HD3 0.12 0.15 -0.01 -0.04 3.65 3.88 1ug1A1 ARG 79 H -0.05 -0.03 -0.67 -0.55 8.46 7.16 1ug1A1 ARG 79 HA 0.00 -0.04 0.31 -0.75 4.34 3.86 1ug1A1 ARG 79 HB2 -0.03 -0.00 0.03 -0.04 1.90 1.85 1ug1A1 ARG 79 HB3 -0.03 0.05 -0.09 -0.04 1.80 1.69 1ug1A1 ARG 79 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1ug1A1 ARG 79 HG3 -0.02 0.01 -0.00 -0.04 1.67 1.62 1ug1A1 ARG 79 HD2 -0.02 0.06 -0.14 -0.04 3.22 3.07 1ug1A1 ARG 79 HD3 -0.02 -0.14 0.02 -0.04 3.22 3.04 1ug1A1 ARG 80 H -0.02 -0.01 0.10 -0.55 8.46 7.99 1ug1A1 ARG 80 HA -0.04 -0.10 0.37 -0.75 4.34 3.82 1ug1A1 ARG 80 HB2 -0.05 -0.09 -0.32 -0.04 1.90 1.39 1ug1A1 ARG 80 HB3 -0.10 0.25 0.41 -0.04 1.80 2.32 1ug1A1 ARG 80 HG2 -0.06 -0.05 0.00 -0.04 1.67 1.52 1ug1A1 ARG 80 HG3 -0.05 -0.06 0.00 -0.04 1.67 1.53 1ug1A1 ARG 80 HD2 -0.07 -0.07 0.00 -0.04 3.22 3.05 1ug1A1 ARG 80 HD3 -0.08 0.03 0.04 -0.04 3.22 3.17 1ug1A1 SER 81 H -0.03 -0.02 0.09 -0.55 8.46 7.94 1ug1A1 SER 81 HA -0.01 -0.08 0.39 -0.75 4.49 4.03 1ug1A1 SER 81 HB2 -0.11 0.02 -0.22 -0.04 3.95 3.60 1ug1A1 SER 81 HB3 -0.09 0.04 0.12 -0.04 3.93 3.96 1ug1A1 HIS 82 H 0.09 -0.00 -0.06 -0.55 8.41 7.89 1ug1A1 HIS 82 HA 0.04 -0.00 0.38 -0.75 4.63 4.30 1ug1A1 HIS 82 HB2 -0.01 0.19 -0.60 -0.04 3.26 2.80 1ug1A1 HIS 82 HB3 0.06 -0.17 0.21 -0.04 3.20 3.26 1ug1A1 HIS 82 HD2 0.04 -0.14 0.10 -0.04 6.97 6.93 1ug1A1 HIS 82 HE1 -0.02 -0.09 0.04 -0.04 7.75 7.64 1ug1A1 SER 83 H 0.11 0.23 0.17 -0.55 8.46 8.42 1ug1A1 SER 83 HA 0.09 0.21 0.71 -0.75 4.49 4.74 1ug1A1 SER 83 HB2 0.07 -0.03 -0.25 -0.04 3.95 3.70 1ug1A1 SER 83 HB3 0.05 -0.06 -0.06 -0.04 3.93 3.82 1ug1A1 ASP 84 H 0.04 0.40 0.22 -0.55 8.40 8.50 1ug1A1 ASP 84 HA 0.03 0.07 0.67 -0.75 4.63 4.64 1ug1A1 ASP 84 HB2 0.02 0.05 -0.03 -0.04 2.71 2.70 1ug1A1 ASP 84 HB3 0.02 0.01 0.07 -0.04 2.70 2.76 1ug1A1 ALA 85 H 0.01 0.18 0.19 -0.55 8.40 8.24 1ug1A1 ALA 85 HA 0.01 0.24 0.86 -0.75 4.34 4.69 1ug1A1 ALA 85 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1ug1A1 SER 86 H -0.00 0.35 0.23 -0.55 8.46 8.50 1ug1A1 SER 86 HA 0.00 0.08 0.51 -0.75 4.49 4.33 1ug1A1 SER 86 HB2 0.00 -0.04 -0.27 -0.04 3.95 3.61 1ug1A1 SER 86 HB3 -0.00 0.06 -0.01 -0.04 3.93 3.93 1ug1A1 SER 87 H -0.00 0.26 0.22 -0.55 8.46 8.39 1ug1A1 SER 87 HA -0.01 0.20 0.73 -0.75 4.49 4.66 1ug1A1 SER 87 HB2 -0.00 -0.03 -0.23 -0.04 3.95 3.64 1ug1A1 SER 87 HB3 -0.00 -0.00 -0.09 -0.04 3.93 3.80 1ug1A1 GLY 88 H -0.01 0.23 0.10 -0.55 8.43 8.21 1ug1A1 GLY 88 HA2 -0.00 0.14 0.75 -0.51 4.01 4.39 1ug1A1 GLY 88 HA3 -0.00 0.04 0.31 -0.51 4.01 3.85 1ug1A1 PRO 89 HA -0.00 0.09 0.53 -0.51 4.44 4.55 1ug1A1 PRO 89 HB2 -0.00 0.13 0.10 -0.04 2.28 2.47 1ug1A1 PRO 89 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1ug1A1 PRO 89 HG2 -0.00 0.05 0.00 -0.04 2.03 2.04 1ug1A1 PRO 89 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 1ug1A1 PRO 89 HD2 -0.00 0.11 0.17 -0.04 3.68 3.92 1ug1A1 PRO 89 HD3 -0.00 0.13 0.09 -0.04 3.65 3.83 1ug1A1 SER 90 H -0.00 0.09 0.19 -0.55 8.46 8.19 1ug1A1 SER 90 HA -0.00 0.24 0.92 -0.75 4.49 4.89 1ug1A1 SER 90 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.97 1ug1A1 SER 90 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.90 1ug1A1 SER 91 H -0.00 0.30 0.22 -0.55 8.46 8.43 1ug1A1 SER 91 HA -0.00 0.15 0.64 -0.75 4.49 4.53 1ug1A1 SER 91 HB2 -0.00 -0.09 0.09 -0.04 3.95 3.91 1ug1A1 SER 91 HB3 -0.00 0.12 -0.20 -0.04 3.93 3.80 1ug1A1 GLY 92 H -0.00 0.17 0.05 -0.55 8.43 8.10 1ug1A1 GLY 92 HA2 -0.00 0.26 0.74 -0.51 4.01 4.50 1ug1A1 GLY 92 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72