============================================================================= 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 -2.403 12.225 1.805 -99.200 -91.000 PHE 20 1.000 -0.876 9.395 -8.404 -99.200 -91.000 PHE 26 1.000 3.999 -2.537 -2.993 -99.200 -91.000 TRP 57 1.040 7.219 9.248 -7.336 -99.200 -91.000 TRP6 57 1.020 5.582 9.537 -8.994 -99.200 -91.000 PHE 67 1.000 9.771 5.705 0.852 -99.200 -91.000 TYR 69 0.840 9.450 0.092 -7.448 -99.200 -91.000 PHE 72 1.000 3.793 -3.087 -7.956 -99.200 -91.000 TYR 76 0.840 -10.443 8.137 -6.921 -99.200 -91.000 HIS 82 0.900 -25.386 11.187 -8.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ug1A10 GLY 1 HA2 0.00 -0.01 0.21 -0.51 4.01 3.70 1ug1A10 GLY 1 HA3 0.00 -0.05 0.19 -0.51 4.01 3.64 1ug1A10 SER 2 H 0.00 0.19 0.08 -0.55 8.46 8.18 1ug1A10 SER 2 HA 0.00 0.23 1.06 -0.75 4.49 5.03 1ug1A10 SER 2 HB2 0.00 -0.06 0.16 -0.04 3.95 4.01 1ug1A10 SER 2 HB3 0.00 -0.06 0.06 -0.04 3.93 3.90 1ug1A10 SER 3 H 0.00 0.24 0.11 -0.55 8.46 8.27 1ug1A10 SER 3 HA 0.00 0.16 0.35 -0.75 4.49 4.25 1ug1A10 SER 3 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 1ug1A10 SER 3 HB3 0.00 0.09 0.11 -0.04 3.93 4.10 1ug1A10 GLY 4 H 0.01 0.10 -0.10 -0.55 8.43 7.89 1ug1A10 GLY 4 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 1ug1A10 GLY 4 HA3 0.01 0.06 0.26 -0.51 4.01 3.83 1ug1A10 SER 5 H 0.00 0.06 -0.27 -0.55 8.46 7.70 1ug1A10 SER 5 HA 0.00 0.03 0.31 -0.75 4.49 4.09 1ug1A10 SER 5 HB2 0.00 -0.07 0.14 -0.04 3.95 3.98 1ug1A10 SER 5 HB3 0.00 0.08 0.10 -0.04 3.93 4.07 1ug1A10 SER 6 H 0.00 0.48 -0.04 -0.55 8.46 8.36 1ug1A10 SER 6 HA 0.01 -0.01 0.38 -0.75 4.49 4.12 1ug1A10 SER 6 HB2 0.00 0.06 0.18 -0.04 3.95 4.15 1ug1A10 SER 6 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1ug1A10 GLY 7 H -0.01 0.72 -0.01 -0.55 8.43 8.59 1ug1A10 GLY 7 HA2 -0.04 0.02 0.39 -0.51 4.01 3.87 1ug1A10 GLY 7 HA3 -0.03 0.02 0.32 -0.51 4.01 3.81 1ug1A10 ALA 8 H -0.01 0.68 -0.15 -0.55 8.40 8.37 1ug1A10 ALA 8 HA -0.02 0.04 0.49 -0.75 4.34 4.09 1ug1A10 ALA 8 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 1ug1A10 SER 9 H -0.00 0.53 -0.15 -0.55 8.46 8.28 1ug1A10 SER 9 HA -0.00 0.05 0.63 -0.75 4.49 4.42 1ug1A10 SER 9 HB2 0.01 0.10 0.15 -0.04 3.95 4.17 1ug1A10 SER 9 HB3 0.00 -0.09 0.06 -0.04 3.93 3.87 1ug1A10 LEU 10 H 0.00 0.68 -0.01 -0.55 8.37 8.50 1ug1A10 LEU 10 HA 0.18 -0.07 0.35 -0.75 4.35 4.05 1ug1A10 LEU 10 HB2 -0.06 0.26 0.07 -0.04 1.64 1.87 1ug1A10 LEU 10 HB3 -0.03 -0.03 -0.08 -0.04 1.64 1.46 1ug1A10 LEU 10 HG 0.01 0.18 -0.13 -0.04 1.64 1.66 1ug1A10 LEU 10 HD13 -0.07 -0.07 -0.16 -0.04 0.93 0.59 1ug1A10 LEU 10 HD23 0.08 -0.06 0.00 -0.04 0.89 0.87 1ug1A10 LEU 11 H -0.02 0.17 -0.91 -0.55 8.37 7.05 1ug1A10 LEU 11 HA -0.03 0.10 0.39 -0.75 4.35 4.05 1ug1A10 LEU 11 HB2 -0.02 0.17 0.04 -0.04 1.64 1.79 1ug1A10 LEU 11 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.51 1ug1A10 LEU 11 HG -0.17 0.02 -0.08 -0.04 1.64 1.37 1ug1A10 LEU 11 HD13 -0.03 0.04 0.04 -0.04 0.93 0.94 1ug1A10 LEU 11 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.66 1ug1A10 ALA 12 H 0.00 0.33 -0.09 -0.55 8.40 8.09 1ug1A10 ALA 12 HA -0.01 0.09 0.65 -0.75 4.34 4.32 1ug1A10 ALA 12 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.41 1ug1A10 ARG 13 H 0.01 0.84 0.12 -0.55 8.46 8.88 1ug1A10 ARG 13 HA -0.12 -0.03 0.35 -0.75 4.34 3.79 1ug1A10 ARG 13 HB2 0.08 -0.00 -0.04 -0.04 1.90 1.89 1ug1A10 ARG 13 HB3 -0.24 -0.01 -0.07 -0.04 1.80 1.44 1ug1A10 ARG 13 HG2 -0.07 -0.01 -0.02 -0.04 1.67 1.53 1ug1A10 ARG 13 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.49 1ug1A10 ARG 13 HD2 -0.08 -0.04 -0.05 -0.04 3.22 3.00 1ug1A10 ARG 13 HD3 -0.29 0.04 -0.03 -0.04 3.22 2.89 1ug1A10 TYR 14 H 0.19 0.46 -0.08 -0.55 8.29 8.31 1ug1A10 TYR 14 HA -0.02 0.13 0.83 -0.75 4.56 4.74 1ug1A10 TYR 14 HB2 -0.03 0.16 0.05 -0.04 3.06 3.20 1ug1A10 TYR 14 HB3 -0.02 0.02 -0.01 -0.04 2.98 2.94 1ug1A10 TYR 14 HD2 -0.03 0.06 0.01 -0.04 7.15 7.15 1ug1A10 TYR 14 HE2 -0.04 -0.05 -0.02 -0.04 6.85 6.70 1ug1A10 PRO 15 HA 0.02 0.24 0.50 -0.51 4.44 4.70 1ug1A10 PRO 15 HB2 0.02 -0.20 0.06 -0.04 2.28 2.13 1ug1A10 PRO 15 HB3 0.01 0.06 0.10 -0.04 2.02 2.16 1ug1A10 PRO 15 HG2 0.05 -0.02 -0.03 -0.04 2.03 1.99 1ug1A10 PRO 15 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1ug1A10 PRO 15 HD2 0.19 0.11 0.12 -0.04 3.68 4.07 1ug1A10 PRO 15 HD3 0.06 0.19 0.20 -0.04 3.65 4.06 1ug1A10 PRO 16 HA -0.00 0.19 0.58 -0.51 4.44 4.69 1ug1A10 PRO 16 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 1ug1A10 PRO 16 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 1ug1A10 PRO 16 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 1ug1A10 PRO 16 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1ug1A10 PRO 16 HD2 0.01 0.03 0.24 -0.04 3.68 3.91 1ug1A10 PRO 16 HD3 0.01 0.25 0.24 -0.04 3.65 4.12 1ug1A10 GLU 17 H -0.00 0.15 -0.04 -0.55 8.60 8.16 1ug1A10 GLU 17 HA -0.05 0.16 0.46 -0.75 4.29 4.11 1ug1A10 GLU 17 HB2 0.01 0.02 0.12 -0.04 2.09 2.19 1ug1A10 GLU 17 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.02 1ug1A10 GLU 17 HG2 0.01 -0.06 -0.11 -0.04 2.34 2.14 1ug1A10 GLU 17 HG3 0.01 0.03 -0.19 -0.04 2.34 2.15 1ug1A10 LYS 18 H 0.01 0.13 -0.96 -0.55 8.42 7.04 1ug1A10 LYS 18 HA 0.24 0.15 0.75 -0.75 4.32 4.71 1ug1A10 LYS 18 HB2 0.11 0.07 -0.03 -0.04 1.87 1.97 1ug1A10 LYS 18 HB3 0.10 0.13 0.11 -0.04 1.79 2.09 1ug1A10 LYS 18 HG2 0.04 0.09 -0.27 -0.04 1.46 1.28 1ug1A10 LYS 18 HG3 0.04 -0.17 -0.38 -0.04 1.46 0.90 1ug1A10 LYS 18 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.62 1ug1A10 LYS 18 HD3 0.04 0.21 -0.03 -0.04 1.68 1.87 1ug1A10 LYS 18 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.80 1ug1A10 LYS 18 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1ug1A10 LEU 19 H -0.11 0.26 -0.27 -0.55 8.37 7.70 1ug1A10 LEU 19 HA -0.04 0.14 0.85 -0.75 4.35 4.54 1ug1A10 LEU 19 HB2 -0.05 -0.03 0.29 -0.04 1.64 1.81 1ug1A10 LEU 19 HB3 -0.12 -0.11 0.04 -0.04 1.64 1.40 1ug1A10 LEU 19 HG -0.01 0.32 -0.22 -0.04 1.64 1.68 1ug1A10 LEU 19 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 1ug1A10 LEU 19 HD23 -0.13 -0.02 -0.20 -0.04 0.89 0.50 1ug1A10 PHE 20 H 0.11 0.72 0.48 -0.55 8.34 9.10 1ug1A10 PHE 20 HA 0.09 0.17 1.18 -0.75 4.62 5.31 1ug1A10 PHE 20 HB2 0.01 -0.08 -0.02 -0.04 3.15 3.01 1ug1A10 PHE 20 HB3 0.07 -0.01 -0.07 -0.04 3.06 3.00 1ug1A10 PHE 20 HD2 0.06 -0.02 -0.55 -0.04 7.28 6.73 1ug1A10 PHE 20 HE2 0.08 0.04 -0.13 -0.04 7.38 7.33 1ug1A10 PHE 20 HZ 0.13 -0.00 -0.08 -0.04 7.32 7.32 1ug1A10 GLN 21 H 0.21 0.56 0.34 -0.55 8.47 9.04 1ug1A10 GLN 21 HA 0.08 0.09 1.05 -0.75 4.36 4.83 1ug1A10 GLN 21 HB2 0.25 -0.08 0.01 -0.04 2.15 2.30 1ug1A10 GLN 21 HB3 0.15 0.02 -0.09 -0.04 2.02 2.06 1ug1A10 GLN 21 HG2 0.10 0.30 0.07 -0.04 2.40 2.82 1ug1A10 GLN 21 HG3 0.07 -0.07 -0.01 -0.04 2.39 2.34 1ug1A10 GLN 21 HE21 0.08 0.19 -0.04 -0.04 6.97 7.16 1ug1A10 GLN 21 HE22 0.18 -0.11 -0.01 -0.04 7.69 7.70 1ug1A10 ALA 22 H 0.08 0.62 0.18 -0.55 8.40 8.73 1ug1A10 ALA 22 HA 0.11 0.06 0.67 -0.75 4.34 4.42 1ug1A10 ALA 22 HB3 0.07 0.04 -0.18 -0.04 1.41 1.30 1ug1A10 GLU 23 H 0.15 0.66 0.34 -0.55 8.60 9.21 1ug1A10 GLU 23 HA 0.09 0.02 0.26 -0.75 4.29 3.90 1ug1A10 GLU 23 HB2 0.12 0.02 -0.02 -0.04 2.09 2.18 1ug1A10 GLU 23 HB3 0.05 -0.09 -0.08 -0.04 1.99 1.83 1ug1A10 GLU 23 HG2 0.11 -0.10 -0.44 -0.04 2.34 1.86 1ug1A10 GLU 23 HG3 0.09 0.24 -0.67 -0.04 2.34 1.96 1ug1A10 ARG 24 H 0.23 0.26 -0.04 -0.55 8.46 8.35 1ug1A10 ARG 24 HA 0.10 0.19 0.70 -0.75 4.34 4.57 1ug1A10 ARG 24 HB2 0.12 -0.06 0.03 -0.04 1.90 1.95 1ug1A10 ARG 24 HB3 0.07 0.11 -0.11 -0.04 1.80 1.83 1ug1A10 ARG 24 HG2 0.09 0.03 -0.14 -0.04 1.67 1.61 1ug1A10 ARG 24 HG3 0.45 -0.04 -0.22 -0.04 1.67 1.81 1ug1A10 ARG 24 HD2 0.36 0.01 -0.17 -0.04 3.22 3.37 1ug1A10 ARG 24 HD3 0.08 0.01 -0.09 -0.04 3.22 3.18 1ug1A10 ASN 25 H 0.10 0.16 0.11 -0.55 8.53 8.35 1ug1A10 ASN 25 HA 0.11 -0.01 0.49 -0.75 4.76 4.58 1ug1A10 ASN 25 HB2 0.06 0.01 0.22 -0.04 2.88 3.13 1ug1A10 ASN 25 HB3 0.05 0.08 0.13 -0.04 2.79 3.01 1ug1A10 ASN 25 HD21 0.04 0.04 0.08 -0.04 7.03 7.15 1ug1A10 ASN 25 HD22 0.05 0.03 0.11 -0.04 7.74 7.88 1ug1A10 PHE 26 H 0.22 0.22 0.28 -0.55 8.34 8.50 1ug1A10 PHE 26 HA -0.10 0.04 0.49 -0.75 4.62 4.30 1ug1A10 PHE 26 HB2 -0.10 0.09 0.06 -0.04 3.15 3.16 1ug1A10 PHE 26 HB3 -0.09 -0.07 0.11 -0.04 3.06 2.97 1ug1A10 PHE 26 HD2 -0.71 -0.06 -0.35 -0.04 7.28 6.12 1ug1A10 PHE 26 HE2 -0.43 -0.17 -0.20 -0.04 7.38 6.54 1ug1A10 PHE 26 HZ -0.30 -0.04 0.05 -0.04 7.32 6.98 1ug1A10 ASN 27 H -0.81 0.18 0.15 -0.55 8.53 7.50 1ug1A10 ASN 27 HA -0.06 0.15 0.98 -0.75 4.76 5.07 1ug1A10 ASN 27 HB2 -0.16 0.04 0.01 -0.04 2.88 2.73 1ug1A10 ASN 27 HB3 -0.22 0.01 -0.05 -0.04 2.79 2.48 1ug1A10 ASN 27 HD21 -0.04 0.02 -0.06 -0.04 7.03 6.91 1ug1A10 ASN 27 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 1ug1A10 ALA 28 H 0.02 0.11 -0.01 -0.55 8.40 7.96 1ug1A10 ALA 28 HA 0.18 -0.08 0.17 -0.75 4.34 3.85 1ug1A10 ALA 28 HB3 0.06 0.04 -0.19 -0.04 1.41 1.29 1ug1A10 ALA 29 H -0.03 -0.07 0.23 -0.55 8.40 7.98 1ug1A10 ALA 29 HA -0.06 0.23 0.88 -0.75 4.34 4.63 1ug1A10 ALA 29 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.35 1ug1A10 GLN 30 H 0.01 -0.10 0.19 -0.55 8.47 8.02 1ug1A10 GLN 30 HA -0.01 0.30 0.82 -0.75 4.36 4.72 1ug1A10 GLN 30 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.25 1ug1A10 GLN 30 HB3 -0.02 -0.17 0.23 -0.04 2.02 2.02 1ug1A10 GLN 30 HG2 -0.01 0.06 0.07 -0.04 2.40 2.48 1ug1A10 GLN 30 HG3 -0.00 0.03 -0.09 -0.04 2.39 2.29 1ug1A10 GLN 30 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.89 1ug1A10 GLN 30 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.65 1ug1A10 ASP 31 H -0.01 0.15 0.18 -0.55 8.40 8.17 1ug1A10 ASP 31 HA 0.01 0.22 0.52 -0.75 4.63 4.63 1ug1A10 ASP 31 HB2 -0.01 -0.06 0.13 -0.04 2.71 2.73 1ug1A10 ASP 31 HB3 0.00 0.06 0.04 -0.04 2.70 2.75 1ug1A10 LEU 32 H 0.00 -0.12 -0.10 -0.55 8.37 7.60 1ug1A10 LEU 32 HA 0.07 0.27 0.74 -0.75 4.35 4.69 1ug1A10 LEU 32 HB2 -0.06 -0.08 0.06 -0.04 1.64 1.52 1ug1A10 LEU 32 HB3 0.17 0.02 0.03 -0.04 1.64 1.81 1ug1A10 LEU 32 HG -0.06 -0.09 -0.05 -0.04 1.64 1.40 1ug1A10 LEU 32 HD13 -0.34 0.01 -0.03 -0.04 0.93 0.53 1ug1A10 LEU 32 HD23 0.04 0.04 -0.03 -0.04 0.89 0.90 1ug1A10 ASP 33 H 0.05 -0.16 -0.24 -0.55 8.40 7.50 1ug1A10 ASP 33 HA 0.06 0.04 0.52 -0.75 4.63 4.50 1ug1A10 ASP 33 HB2 0.08 0.03 0.15 -0.04 2.71 2.93 1ug1A10 ASP 33 HB3 0.33 0.10 0.04 -0.04 2.70 3.14 1ug1A10 VAL 34 H -0.04 0.20 0.08 -0.55 8.24 7.93 1ug1A10 VAL 34 HA 0.05 0.17 0.83 -0.75 4.13 4.43 1ug1A10 VAL 34 HB -0.00 0.03 -0.04 -0.04 2.12 2.07 1ug1A10 VAL 34 HG13 0.00 0.02 -0.35 -0.04 0.97 0.60 1ug1A10 VAL 34 HG23 -0.09 -0.00 -0.22 -0.04 0.95 0.60 1ug1A10 SER 35 H 0.06 0.14 0.09 -0.55 8.46 8.20 1ug1A10 SER 35 HA 0.21 0.05 0.32 -0.75 4.49 4.32 1ug1A10 SER 35 HB2 0.04 -0.00 0.05 -0.04 3.95 4.00 1ug1A10 SER 35 HB3 0.05 0.12 0.10 -0.04 3.93 4.16 1ug1A10 LEU 36 H 0.18 0.61 0.30 -0.55 8.37 8.92 1ug1A10 LEU 36 HA 0.01 0.15 0.77 -0.75 4.35 4.53 1ug1A10 LEU 36 HB2 -0.04 -0.05 -0.04 -0.04 1.64 1.48 1ug1A10 LEU 36 HB3 -0.01 0.05 -0.08 -0.04 1.64 1.56 1ug1A10 LEU 36 HG -0.15 0.17 -0.47 -0.04 1.64 1.15 1ug1A10 LEU 36 HD13 -0.23 -0.01 -0.24 -0.04 0.93 0.41 1ug1A10 LEU 36 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 1ug1A10 LEU 37 H 0.03 0.22 0.12 -0.55 8.37 8.19 1ug1A10 LEU 37 HA 0.06 0.17 1.00 -0.75 4.35 4.83 1ug1A10 LEU 37 HB2 0.03 0.10 -0.00 -0.04 1.64 1.73 1ug1A10 LEU 37 HB3 0.03 0.02 0.13 -0.04 1.64 1.78 1ug1A10 LEU 37 HG 0.03 -0.27 -0.11 -0.04 1.64 1.26 1ug1A10 LEU 37 HD13 0.04 -0.00 0.06 -0.04 0.93 0.99 1ug1A10 LEU 37 HD23 0.02 0.04 -0.01 -0.04 0.89 0.90 1ug1A10 GLU 38 H 0.07 0.10 -0.04 -0.55 8.60 8.18 1ug1A10 GLU 38 HA 0.09 0.16 0.03 -0.75 4.29 3.82 1ug1A10 GLU 38 HB2 0.07 0.23 -0.10 -0.04 2.09 2.24 1ug1A10 GLU 38 HB3 0.08 -0.21 -0.13 -0.04 1.99 1.69 1ug1A10 GLU 38 HG2 0.05 -0.12 0.08 -0.04 2.34 2.31 1ug1A10 GLU 38 HG3 0.05 -0.05 -0.04 -0.04 2.34 2.27 1ug1A10 GLY 39 H 0.05 -0.12 -0.43 -0.55 8.43 7.38 1ug1A10 GLY 39 HA2 0.05 0.12 0.42 -0.51 4.01 4.09 1ug1A10 GLY 39 HA3 0.04 -0.08 0.21 -0.51 4.01 3.67 1ug1A10 ASP 40 H 0.03 -0.01 -0.14 -0.55 8.40 7.73 1ug1A10 ASP 40 HA 0.01 -0.04 0.38 -0.75 4.63 4.22 1ug1A10 ASP 40 HB2 0.02 0.01 0.23 -0.04 2.71 2.92 1ug1A10 ASP 40 HB3 -0.01 0.09 0.01 -0.04 2.70 2.75 1ug1A10 LEU 41 H -0.02 0.08 0.24 -0.55 8.37 8.12 1ug1A10 LEU 41 HA -0.00 0.15 1.07 -0.75 4.35 4.81 1ug1A10 LEU 41 HB2 -0.05 0.06 -0.01 -0.04 1.64 1.60 1ug1A10 LEU 41 HB3 -0.10 -0.06 0.09 -0.04 1.64 1.54 1ug1A10 LEU 41 HG -0.10 0.23 0.06 -0.04 1.64 1.78 1ug1A10 LEU 41 HD13 -0.18 -0.03 -0.22 -0.04 0.93 0.46 1ug1A10 LEU 41 HD23 -0.36 0.01 -0.12 -0.04 0.89 0.38 1ug1A10 VAL 42 H -0.03 0.94 0.45 -0.55 8.24 9.06 1ug1A10 VAL 42 HA -0.15 0.22 0.88 -0.75 4.13 4.33 1ug1A10 VAL 42 HB -0.16 -0.14 -0.10 -0.04 2.12 1.68 1ug1A10 VAL 42 HG13 -0.08 0.04 -0.43 -0.04 0.97 0.45 1ug1A10 VAL 42 HG23 -0.04 -0.01 -0.28 -0.04 0.95 0.58 1ug1A10 GLY 43 H -0.49 0.15 0.24 -0.55 8.43 7.79 1ug1A10 GLY 43 HA2 -0.16 0.34 1.19 -0.51 4.01 4.87 1ug1A10 GLY 43 HA3 -0.91 0.03 0.37 -0.51 4.01 2.99 1ug1A10 VAL 44 H 0.12 0.39 0.19 -0.55 8.24 8.40 1ug1A10 VAL 44 HA -0.11 -0.07 0.34 -0.75 4.13 3.54 1ug1A10 VAL 44 HB 0.11 0.06 0.12 -0.04 2.12 2.37 1ug1A10 VAL 44 HG13 -0.32 -0.02 -0.28 -0.04 0.97 0.31 1ug1A10 VAL 44 HG23 -0.32 -0.01 -0.08 -0.04 0.95 0.50 1ug1A10 ILE 45 H -0.12 0.68 0.49 -0.55 8.25 8.76 1ug1A10 ILE 45 HA 0.05 0.21 0.97 -0.75 4.18 4.65 1ug1A10 ILE 45 HB -0.10 0.07 0.09 -0.04 1.89 1.91 1ug1A10 ILE 45 HG12 0.25 0.00 0.01 -0.04 1.49 1.70 1ug1A10 ILE 45 HG13 -0.02 0.29 -0.05 -0.04 1.21 1.39 1ug1A10 ILE 45 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.75 1ug1A10 ILE 45 HD13 -0.00 -0.06 -0.20 -0.04 0.88 0.57 1ug1A10 LYS 46 H -0.12 0.26 0.36 -0.55 8.42 8.37 1ug1A10 LYS 46 HA -0.12 0.24 0.99 -0.75 4.32 4.68 1ug1A10 LYS 46 HB2 -0.04 -0.05 0.11 -0.04 1.87 1.84 1ug1A10 LYS 46 HB3 0.01 0.11 0.09 -0.04 1.79 1.96 1ug1A10 LYS 46 HG2 -0.02 -0.01 0.08 -0.04 1.46 1.47 1ug1A10 LYS 46 HG3 -0.03 0.15 -0.08 -0.04 1.46 1.47 1ug1A10 LYS 46 HD2 0.04 -0.01 0.00 -0.04 1.69 1.69 1ug1A10 LYS 46 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1ug1A10 LYS 46 HE2 -0.01 0.07 -0.09 -0.04 2.99 2.92 1ug1A10 LYS 46 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1ug1A10 LYS 47 H -0.24 0.23 0.10 -0.55 8.42 7.96 1ug1A10 LYS 47 HA -1.58 0.15 0.72 -0.75 4.32 2.86 1ug1A10 LYS 47 HB2 -0.35 0.01 0.11 -0.04 1.87 1.59 1ug1A10 LYS 47 HB3 -0.68 0.01 0.20 -0.04 1.79 1.28 1ug1A10 LYS 47 HG2 -0.78 -0.05 -0.25 -0.04 1.46 0.34 1ug1A10 LYS 47 HG3 -0.48 0.05 -0.04 -0.04 1.46 0.95 1ug1A10 LYS 47 HD2 -2.20 -0.02 0.03 -0.04 1.69 -0.54 1ug1A10 LYS 47 HD3 -2.16 -0.00 -0.06 -0.04 1.68 -0.58 1ug1A10 LYS 47 HE2 -0.44 0.03 -0.02 -0.04 2.99 2.52 1ug1A10 LYS 47 HE3 -0.35 0.05 -0.03 -0.04 2.99 2.62 1ug1A10 LYS 48 H 0.03 0.10 -0.63 -0.55 8.42 7.37 1ug1A10 LYS 48 HA 0.30 0.19 0.55 -0.75 4.32 4.61 1ug1A10 LYS 48 HB2 0.06 -0.07 -0.35 -0.04 1.87 1.46 1ug1A10 LYS 48 HB3 0.09 0.03 -0.08 -0.04 1.79 1.79 1ug1A10 LYS 48 HG2 0.21 0.02 0.00 -0.04 1.46 1.65 1ug1A10 LYS 48 HG3 0.12 0.05 0.00 -0.04 1.46 1.59 1ug1A10 LYS 48 HD2 0.08 0.06 -0.04 -0.04 1.69 1.76 1ug1A10 LYS 48 HD3 0.10 -0.25 -0.10 -0.04 1.68 1.39 1ug1A10 LYS 48 HE2 0.07 -0.03 -0.06 -0.04 2.99 2.93 1ug1A10 LYS 48 HE3 0.07 0.05 -0.04 -0.04 2.99 3.03 1ug1A10 ASP 49 H 0.23 0.42 0.28 -0.55 8.40 8.78 1ug1A10 ASP 49 HA 0.40 0.14 0.47 -0.75 4.63 4.89 1ug1A10 ASP 49 HB2 0.01 0.04 -0.05 -0.04 2.71 2.67 1ug1A10 ASP 49 HB3 0.24 0.04 -0.02 -0.04 2.70 2.92 1ug1A10 PRO 50 HA 0.06 0.14 0.46 -0.51 4.44 4.58 1ug1A10 PRO 50 HB2 0.02 0.04 0.22 -0.04 2.28 2.52 1ug1A10 PRO 50 HB3 0.07 0.06 0.10 -0.04 2.02 2.20 1ug1A10 PRO 50 HG2 -0.04 0.02 0.07 -0.04 2.03 2.04 1ug1A10 PRO 50 HG3 0.17 0.06 0.07 -0.04 2.03 2.28 1ug1A10 PRO 50 HD2 -0.12 0.06 0.07 -0.04 3.68 3.65 1ug1A10 PRO 50 HD3 0.39 0.15 0.17 -0.04 3.65 4.32 1ug1A10 MET 51 H 0.05 0.48 -0.12 -0.55 8.47 8.34 1ug1A10 MET 51 HA 0.01 0.14 0.52 -0.75 4.52 4.44 1ug1A10 MET 51 HB2 -0.00 -0.14 -0.27 -0.04 2.15 1.69 1ug1A10 MET 51 HB3 0.00 0.03 -0.15 -0.04 2.03 1.87 1ug1A10 MET 51 HG2 -0.02 0.20 0.24 -0.04 2.63 3.02 1ug1A10 MET 51 HG3 -0.05 -0.05 -0.26 -0.04 2.56 2.16 1ug1A10 MET 51 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1ug1A10 GLY 52 H 0.05 0.03 0.07 -0.55 8.43 8.04 1ug1A10 GLY 52 HA2 0.05 0.04 0.31 -0.51 4.01 3.91 1ug1A10 GLY 52 HA3 0.04 0.24 0.91 -0.51 4.01 4.69 1ug1A10 SER 53 H 0.10 0.19 0.19 -0.55 8.46 8.38 1ug1A10 SER 53 HA 0.06 0.15 0.69 -0.75 4.49 4.64 1ug1A10 SER 53 HB2 0.06 -0.01 -0.23 -0.04 3.95 3.73 1ug1A10 SER 53 HB3 0.08 -0.10 0.02 -0.04 3.93 3.90 1ug1A10 GLN 54 H 0.09 0.20 0.18 -0.55 8.47 8.40 1ug1A10 GLN 54 HA 0.38 0.28 0.74 -0.75 4.36 5.01 1ug1A10 GLN 54 HB2 0.46 0.16 0.17 -0.04 2.15 2.90 1ug1A10 GLN 54 HB3 0.19 -0.03 0.12 -0.04 2.02 2.27 1ug1A10 GLN 54 HG2 0.03 0.02 -0.39 -0.04 2.40 2.03 1ug1A10 GLN 54 HG3 0.14 0.04 -0.01 -0.04 2.39 2.51 1ug1A10 GLN 54 HE21 0.04 0.02 0.05 -0.04 6.97 7.04 1ug1A10 GLN 54 HE22 0.08 0.06 0.04 -0.04 7.69 7.82 1ug1A10 ASN 55 H 0.01 -0.02 -0.08 -0.55 8.53 7.90 1ug1A10 ASN 55 HA -0.21 0.09 0.36 -0.75 4.76 4.25 1ug1A10 ASN 55 HB2 -0.04 -0.04 0.10 -0.04 2.88 2.87 1ug1A10 ASN 55 HB3 -0.01 0.02 -0.11 -0.04 2.79 2.65 1ug1A10 ASN 55 HD21 -0.55 -0.03 -0.06 -0.04 7.03 6.34 1ug1A10 ASN 55 HD22 -0.39 0.03 0.02 -0.04 7.74 7.35 1ug1A10 ARG 56 H 0.09 0.08 -0.45 -0.55 8.46 7.63 1ug1A10 ARG 56 HA 0.13 0.17 0.84 -0.75 4.34 4.72 1ug1A10 ARG 56 HB2 0.27 -0.06 -0.16 -0.04 1.90 1.91 1ug1A10 ARG 56 HB3 0.21 -0.03 -0.08 -0.04 1.80 1.86 1ug1A10 ARG 56 HG2 0.36 -0.00 -0.26 -0.04 1.67 1.73 1ug1A10 ARG 56 HG3 0.05 0.10 -0.24 -0.04 1.67 1.53 1ug1A10 ARG 56 HD2 0.05 -0.02 -0.17 -0.04 3.22 3.04 1ug1A10 ARG 56 HD3 -0.02 -0.02 -0.20 -0.04 3.22 2.94 1ug1A10 TRP 57 H 0.11 0.57 0.25 -0.55 7.97 8.35 1ug1A10 TRP 57 HA 0.01 0.17 0.87 -0.75 4.62 4.92 1ug1A10 TRP 57 HB2 -0.12 -0.03 0.02 -0.04 3.23 3.07 1ug1A10 TRP 57 HB3 -0.12 0.09 0.09 -0.04 3.23 3.24 1ug1A10 TRP 57 HD1 0.03 0.13 -0.40 -0.04 7.22 6.93 1ug1A10 TRP 57 HE1 0.02 0.03 0.08 -0.04 10.20 10.28 1ug1A10 TRP 57 HE3 -0.34 -0.02 -0.06 -0.04 7.59 7.13 1ug1A10 TRP 57 HZ2 0.00 -0.03 0.02 -0.04 7.44 7.40 1ug1A10 TRP 57 HZ3 -0.35 0.04 -0.04 -0.04 7.13 6.74 1ug1A10 TRP 57 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1ug1A10 LEU 58 H -0.01 0.45 0.30 -0.55 8.37 8.56 1ug1A10 LEU 58 HA -0.62 0.28 1.06 -0.75 4.35 4.32 1ug1A10 LEU 58 HB2 -1.06 -0.01 -0.02 -0.04 1.64 0.51 1ug1A10 LEU 58 HB3 -0.26 -0.10 0.22 -0.04 1.64 1.46 1ug1A10 LEU 58 HG -0.31 0.03 -0.23 -0.04 1.64 1.08 1ug1A10 LEU 58 HD13 -1.02 0.03 -0.15 -0.04 0.93 -0.25 1ug1A10 LEU 58 HD23 -0.12 -0.00 -0.05 -0.04 0.89 0.67 1ug1A10 ILE 59 H -0.29 0.62 0.36 -0.55 8.25 8.39 1ug1A10 ILE 59 HA -0.18 0.24 0.88 -0.75 4.18 4.37 1ug1A10 ILE 59 HB -0.16 -0.01 -0.18 -0.04 1.89 1.50 1ug1A10 ILE 59 HG12 -0.16 0.03 -0.26 -0.04 1.49 1.06 1ug1A10 ILE 59 HG13 -0.21 0.03 -0.08 -0.04 1.21 0.91 1ug1A10 ILE 59 HG23 -0.09 -0.01 -0.46 -0.04 0.93 0.33 1ug1A10 ILE 59 HD13 -0.18 -0.02 -0.46 -0.04 0.88 0.19 1ug1A10 ASP 60 H -0.26 0.26 0.16 -0.55 8.40 8.01 1ug1A10 ASP 60 HA -0.09 0.33 1.20 -0.75 4.63 5.32 1ug1A10 ASP 60 HB2 0.02 0.06 0.01 -0.04 2.71 2.76 1ug1A10 ASP 60 HB3 -0.13 0.03 0.21 -0.04 2.70 2.77 1ug1A10 ASN 61 H -0.07 0.36 0.18 -0.55 8.53 8.46 1ug1A10 ASN 61 HA -0.07 0.31 0.71 -0.75 4.76 4.95 1ug1A10 ASN 61 HB2 -0.04 0.04 0.13 -0.04 2.88 2.97 1ug1A10 ASN 61 HB3 -0.08 0.03 -0.02 -0.04 2.79 2.69 1ug1A10 ASN 61 HD21 -0.02 0.11 0.00 -0.04 7.03 7.07 1ug1A10 ASN 61 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.62 1ug1A10 GLY 62 H -0.02 0.17 -0.69 -0.55 8.43 7.35 1ug1A10 GLY 62 HA2 0.04 0.04 0.21 -0.51 4.01 3.79 1ug1A10 GLY 62 HA3 0.01 0.05 0.30 -0.51 4.01 3.87 1ug1A10 VAL 63 H -0.01 -0.17 -0.53 -0.55 8.24 6.98 1ug1A10 VAL 63 HA 0.00 0.18 0.70 -0.75 4.13 4.26 1ug1A10 VAL 63 HB -0.01 -0.08 -0.04 -0.04 2.12 1.95 1ug1A10 VAL 63 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1ug1A10 VAL 63 HG23 -0.00 0.05 -0.22 -0.04 0.95 0.74 1ug1A10 THR 64 H -0.02 0.03 0.09 -0.55 8.28 7.84 1ug1A10 THR 64 HA -0.00 0.20 0.59 -0.75 4.39 4.43 1ug1A10 THR 64 HB -0.00 0.09 -0.27 -0.04 4.32 4.09 1ug1A10 THR 64 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.98 1ug1A10 LYS 65 H -0.01 0.23 0.15 -0.55 8.42 8.24 1ug1A10 LYS 65 HA -0.08 0.24 1.09 -0.75 4.32 4.81 1ug1A10 LYS 65 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 1ug1A10 LYS 65 HB3 -0.08 0.02 -0.01 -0.04 1.79 1.68 1ug1A10 LYS 65 HG2 -0.06 0.06 -0.09 -0.04 1.46 1.33 1ug1A10 LYS 65 HG3 -0.01 -0.06 -0.24 -0.04 1.46 1.11 1ug1A10 LYS 65 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1ug1A10 LYS 65 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1ug1A10 LYS 65 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1ug1A10 LYS 65 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 1ug1A10 GLY 66 H -0.16 0.56 0.34 -0.55 8.43 8.62 1ug1A10 GLY 66 HA2 0.03 0.52 0.97 -0.51 4.01 5.01 1ug1A10 GLY 66 HA3 -0.10 -0.06 0.27 -0.51 4.01 3.61 1ug1A10 PHE 67 H 0.14 0.24 -0.02 -0.55 8.34 8.16 1ug1A10 PHE 67 HA -0.09 0.35 1.10 -0.75 4.62 5.22 1ug1A10 PHE 67 HB2 -0.06 -0.11 -0.03 -0.04 3.15 2.90 1ug1A10 PHE 67 HB3 -0.08 -0.02 -0.13 -0.04 3.06 2.79 1ug1A10 PHE 67 HD2 -0.00 0.03 -0.26 -0.04 7.28 7.01 1ug1A10 PHE 67 HE2 0.02 0.01 -0.11 -0.04 7.38 7.26 1ug1A10 PHE 67 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 1ug1A10 VAL 68 H -0.12 0.62 0.28 -0.55 8.24 8.48 1ug1A10 VAL 68 HA -0.34 0.10 0.74 -0.75 4.13 3.88 1ug1A10 VAL 68 HB -0.46 0.00 -0.02 -0.04 2.12 1.61 1ug1A10 VAL 68 HG13 -1.63 0.07 -0.25 -0.04 0.97 -0.89 1ug1A10 VAL 68 HG23 -0.26 0.02 -0.25 -0.04 0.95 0.41 1ug1A10 TYR 69 H -0.05 0.13 0.15 -0.55 8.29 7.96 1ug1A10 TYR 69 HA -0.13 0.30 0.82 -0.75 4.56 4.80 1ug1A10 TYR 69 HB2 0.35 -0.07 0.20 -0.04 3.06 3.50 1ug1A10 TYR 69 HB3 -0.01 0.04 0.14 -0.04 2.98 3.11 1ug1A10 TYR 69 HD2 0.20 0.15 -0.11 -0.04 7.15 7.35 1ug1A10 TYR 69 HE2 0.07 -0.00 -0.09 -0.04 6.85 6.78 1ug1A10 SER 70 H -0.42 0.34 0.23 -0.55 8.46 8.07 1ug1A10 SER 70 HA -0.13 0.06 0.24 -0.75 4.49 3.90 1ug1A10 SER 70 HB2 -0.30 0.08 -0.01 -0.04 3.95 3.69 1ug1A10 SER 70 HB3 -1.14 0.03 0.08 -0.04 3.93 2.86 1ug1A10 SER 71 H -0.03 -0.05 -0.64 -0.55 8.46 7.18 1ug1A10 SER 71 HA -0.05 0.13 0.38 -0.75 4.49 4.20 1ug1A10 SER 71 HB2 -0.05 -0.09 0.06 -0.04 3.95 3.83 1ug1A10 SER 71 HB3 -0.14 0.01 -0.07 -0.04 3.93 3.68 1ug1A10 PHE 72 H 0.30 0.61 -0.06 -0.55 8.34 8.64 1ug1A10 PHE 72 HA 0.10 0.06 0.50 -0.75 4.62 4.53 1ug1A10 PHE 72 HB2 0.14 0.12 0.11 -0.04 3.15 3.48 1ug1A10 PHE 72 HB3 0.19 -0.04 0.02 -0.04 3.06 3.19 1ug1A10 PHE 72 HD2 0.28 -0.04 0.03 -0.04 7.28 7.51 1ug1A10 PHE 72 HE2 0.14 0.01 -0.04 -0.04 7.38 7.44 1ug1A10 PHE 72 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 1ug1A10 LEU 73 H 0.11 0.37 -0.64 -0.55 8.37 7.67 1ug1A10 LEU 73 HA 0.15 0.21 1.06 -0.75 4.35 5.02 1ug1A10 LEU 73 HB2 0.01 -0.04 -0.05 -0.04 1.64 1.52 1ug1A10 LEU 73 HB3 0.16 0.02 -0.05 -0.04 1.64 1.73 1ug1A10 LEU 73 HG 0.04 -0.12 -0.48 -0.04 1.64 1.04 1ug1A10 LEU 73 HD13 -0.06 -0.03 -0.29 -0.04 0.93 0.51 1ug1A10 LEU 73 HD23 0.02 0.06 -0.32 -0.04 0.89 0.61 1ug1A10 LYS 74 H 0.26 0.48 0.28 -0.55 8.42 8.89 1ug1A10 LYS 74 HA 0.24 0.24 0.87 -0.75 4.32 4.92 1ug1A10 LYS 74 HB2 0.10 0.06 -0.03 -0.04 1.87 1.96 1ug1A10 LYS 74 HB3 0.11 0.04 -0.16 -0.04 1.79 1.73 1ug1A10 LYS 74 HG2 0.11 0.04 -0.29 -0.04 1.46 1.28 1ug1A10 LYS 74 HG3 0.16 -0.10 -0.01 -0.04 1.46 1.47 1ug1A10 LYS 74 HD2 0.11 -0.03 -0.18 -0.04 1.69 1.56 1ug1A10 LYS 74 HD3 0.08 0.06 -0.43 -0.04 1.68 1.35 1ug1A10 LYS 74 HE2 0.05 0.00 -0.11 -0.04 2.99 2.89 1ug1A10 LYS 74 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.86 1ug1A10 PRO 75 HA -0.65 0.13 0.67 -0.51 4.44 4.08 1ug1A10 PRO 75 HB2 -0.10 0.10 0.15 -0.04 2.28 2.40 1ug1A10 PRO 75 HB3 -0.14 -0.01 0.10 -0.04 2.02 1.93 1ug1A10 PRO 75 HG2 0.05 0.02 0.15 -0.04 2.03 2.21 1ug1A10 PRO 75 HG3 0.17 -0.01 0.10 -0.04 2.03 2.25 1ug1A10 PRO 75 HD2 0.11 0.08 0.19 -0.04 3.68 4.02 1ug1A10 PRO 75 HD3 0.25 0.16 0.21 -0.04 3.65 4.23 1ug1A10 TYR 76 H -0.08 0.40 0.43 -0.55 8.29 8.48 1ug1A10 TYR 76 HA -0.04 -0.00 0.24 -0.75 4.56 4.00 1ug1A10 TYR 76 HB2 -0.09 -0.00 -0.09 -0.04 3.06 2.84 1ug1A10 TYR 76 HB3 -0.11 0.06 -0.01 -0.04 2.98 2.88 1ug1A10 TYR 76 HD2 -0.02 0.01 -0.08 -0.04 7.15 7.02 1ug1A10 TYR 76 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 1ug1A10 ASN 77 H -1.24 0.11 -0.04 -0.55 8.53 6.81 1ug1A10 ASN 77 HA -0.09 0.12 0.53 -0.75 4.76 4.56 1ug1A10 ASN 77 HB2 -0.20 0.02 -0.15 -0.04 2.88 2.52 1ug1A10 ASN 77 HB3 -0.16 -0.04 0.13 -0.04 2.79 2.68 1ug1A10 ASN 77 HD21 -0.07 -0.03 -0.01 -0.04 7.03 6.88 1ug1A10 ASN 77 HD22 -0.04 -0.06 0.03 -0.04 7.74 7.63 1ug1A10 PRO 78 HA 0.01 0.18 0.39 -0.51 4.44 4.50 1ug1A10 PRO 78 HB2 0.09 -0.05 0.04 -0.04 2.28 2.31 1ug1A10 PRO 78 HB3 0.26 0.06 0.06 -0.04 2.02 2.36 1ug1A10 PRO 78 HG2 0.07 0.01 -0.00 -0.04 2.03 2.06 1ug1A10 PRO 78 HG3 0.17 0.09 0.03 -0.04 2.03 2.28 1ug1A10 PRO 78 HD2 0.03 0.10 0.11 -0.04 3.68 3.88 1ug1A10 PRO 78 HD3 0.21 0.17 0.01 -0.04 3.65 4.00 1ug1A10 ARG 79 H -0.05 0.01 -0.70 -0.55 8.46 7.16 1ug1A10 ARG 79 HA -0.01 -0.08 0.27 -0.75 4.34 3.77 1ug1A10 ARG 79 HB2 -0.05 0.05 0.03 -0.04 1.90 1.88 1ug1A10 ARG 79 HB3 -0.03 0.03 0.03 -0.04 1.80 1.79 1ug1A10 ARG 79 HG2 -0.02 -0.01 0.00 -0.04 1.67 1.61 1ug1A10 ARG 79 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.60 1ug1A10 ARG 79 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1ug1A10 ARG 79 HD3 -0.04 0.05 0.02 -0.04 3.22 3.21 1ug1A10 ARG 80 H 0.01 -0.02 0.23 -0.55 8.46 8.13 1ug1A10 ARG 80 HA 0.02 -0.13 0.42 -0.75 4.34 3.89 1ug1A10 ARG 80 HB2 0.01 -0.08 -0.35 -0.04 1.90 1.44 1ug1A10 ARG 80 HB3 0.01 0.15 0.36 -0.04 1.80 2.28 1ug1A10 ARG 80 HG2 0.06 -0.04 -0.04 -0.04 1.67 1.61 1ug1A10 ARG 80 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 1ug1A10 ARG 80 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.15 1ug1A10 ARG 80 HD3 0.03 0.07 0.01 -0.04 3.22 3.29 1ug1A10 SER 81 H 0.04 -0.06 0.16 -0.55 8.46 8.06 1ug1A10 SER 81 HA 0.05 0.23 0.61 -0.75 4.49 4.63 1ug1A10 SER 81 HB2 0.05 -0.17 0.13 -0.04 3.95 3.92 1ug1A10 SER 81 HB3 0.07 0.01 -0.04 -0.04 3.93 3.94 1ug1A10 HIS 82 H 0.06 -0.02 0.10 -0.55 8.41 8.01 1ug1A10 HIS 82 HA 0.01 -0.03 0.39 -0.75 4.63 4.24 1ug1A10 HIS 82 HB2 0.00 -0.06 -0.24 -0.04 3.26 2.92 1ug1A10 HIS 82 HB3 0.01 0.24 0.20 -0.04 3.20 3.60 1ug1A10 HIS 82 HD2 0.01 0.01 -0.28 -0.04 6.97 6.66 1ug1A10 HIS 82 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.67 1ug1A10 SER 83 H 0.06 0.19 0.17 -0.55 8.46 8.32 1ug1A10 SER 83 HA 0.11 0.18 0.62 -0.75 4.49 4.64 1ug1A10 SER 83 HB2 0.06 -0.06 -0.32 -0.04 3.95 3.60 1ug1A10 SER 83 HB3 0.04 -0.01 -0.12 -0.04 3.93 3.80 1ug1A10 ASP 84 H 0.04 0.28 0.14 -0.55 8.40 8.31 1ug1A10 ASP 84 HA 0.02 0.17 0.89 -0.75 4.63 4.96 1ug1A10 ASP 84 HB2 0.03 -0.01 -0.16 -0.04 2.71 2.53 1ug1A10 ASP 84 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 1ug1A10 ALA 85 H 0.01 0.35 0.22 -0.55 8.40 8.43 1ug1A10 ALA 85 HA 0.01 0.11 0.51 -0.75 4.34 4.21 1ug1A10 ALA 85 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 1ug1A10 SER 86 H 0.01 0.31 0.21 -0.55 8.46 8.44 1ug1A10 SER 86 HA 0.00 0.10 0.44 -0.75 4.49 4.28 1ug1A10 SER 86 HB2 0.00 0.20 0.07 -0.04 3.95 4.18 1ug1A10 SER 86 HB3 0.00 -0.05 -0.15 -0.04 3.93 3.69 1ug1A10 SER 87 H -0.00 0.36 0.23 -0.55 8.46 8.50 1ug1A10 SER 87 HA 0.00 0.06 0.37 -0.75 4.49 4.16 1ug1A10 SER 87 HB2 -0.00 -0.06 0.11 -0.04 3.95 3.96 1ug1A10 SER 87 HB3 0.00 0.19 0.17 -0.04 3.93 4.25 1ug1A10 GLY 88 H -0.00 0.10 -0.01 -0.55 8.43 7.98 1ug1A10 GLY 88 HA2 -0.00 0.10 0.42 -0.51 4.01 4.02 1ug1A10 GLY 88 HA3 -0.00 0.05 0.47 -0.51 4.01 4.02 1ug1A10 PRO 89 HA -0.00 0.11 0.58 -0.51 4.44 4.62 1ug1A10 PRO 89 HB2 -0.00 0.08 0.03 -0.04 2.28 2.34 1ug1A10 PRO 89 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 1ug1A10 PRO 89 HG2 -0.00 0.06 0.03 -0.04 2.03 2.08 1ug1A10 PRO 89 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1ug1A10 PRO 89 HD2 -0.01 0.15 0.15 -0.04 3.68 3.94 1ug1A10 PRO 89 HD3 -0.00 0.02 0.13 -0.04 3.65 3.76 1ug1A10 SER 90 H -0.00 0.32 0.27 -0.55 8.46 8.49 1ug1A10 SER 90 HA -0.00 0.04 0.39 -0.75 4.49 4.16 1ug1A10 SER 90 HB2 -0.00 0.27 0.02 -0.04 3.95 4.20 1ug1A10 SER 90 HB3 -0.00 -0.02 -0.14 -0.04 3.93 3.72 1ug1A10 SER 91 H -0.00 0.08 0.11 -0.55 8.46 8.09 1ug1A10 SER 91 HA -0.00 -0.02 0.37 -0.75 4.49 4.09 1ug1A10 SER 91 HB2 -0.00 0.16 -0.36 -0.04 3.95 3.71 1ug1A10 SER 91 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 1ug1A10 GLY 92 H -0.00 0.07 0.06 -0.55 8.43 8.01 1ug1A10 GLY 92 HA2 -0.00 0.13 0.20 -0.51 4.01 3.82 1ug1A10 GLY 92 HA3 -0.00 0.13 0.25 -0.51 4.01 3.88