============================================================================= 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 -2.740 12.330 1.606 -99.200 -91.000 PHE 20 1.000 -1.125 9.540 -8.267 -99.200 -91.000 PHE 26 1.000 3.849 -1.982 -3.140 -99.200 -91.000 TRP 57 1.040 6.984 9.364 -7.449 -99.200 -91.000 TRP6 57 1.020 5.270 10.242 -8.792 -99.200 -91.000 PHE 67 1.000 9.666 5.795 0.767 -99.200 -91.000 TYR 69 0.840 9.809 1.241 -7.996 -99.200 -91.000 PHE 72 1.000 3.996 -2.955 -8.329 -99.200 -91.000 TYR 76 0.840 -10.526 7.456 -6.939 -99.200 -91.000 HIS 82 0.900 -21.799 16.535 -6.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ug1A3 GLY 1 HA2 0.01 0.01 0.14 -0.51 4.01 3.66 1ug1A3 GLY 1 HA3 0.01 -0.07 0.17 -0.51 4.01 3.60 1ug1A3 SER 2 H 0.01 0.17 -0.05 -0.55 8.46 8.04 1ug1A3 SER 2 HA 0.01 0.07 0.57 -0.75 4.49 4.38 1ug1A3 SER 2 HB2 0.01 -0.17 0.09 -0.04 3.95 3.83 1ug1A3 SER 2 HB3 0.01 0.24 -0.06 -0.04 3.93 4.08 1ug1A3 SER 3 H 0.01 0.18 0.10 -0.55 8.46 8.20 1ug1A3 SER 3 HA 0.00 0.23 0.64 -0.75 4.49 4.61 1ug1A3 SER 3 HB2 0.01 -0.05 0.15 -0.04 3.95 4.01 1ug1A3 SER 3 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 1ug1A3 GLY 4 H 0.01 0.11 0.08 -0.55 8.43 8.08 1ug1A3 GLY 4 HA2 0.00 0.11 0.34 -0.51 4.01 3.95 1ug1A3 GLY 4 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 1ug1A3 SER 5 H 0.01 0.07 -0.24 -0.55 8.46 7.75 1ug1A3 SER 5 HA 0.01 0.01 0.31 -0.75 4.49 4.07 1ug1A3 SER 5 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 1ug1A3 SER 5 HB3 0.01 0.13 -0.01 -0.04 3.93 4.02 1ug1A3 SER 6 H 0.01 0.28 -0.21 -0.55 8.46 7.99 1ug1A3 SER 6 HA 0.02 0.02 0.37 -0.75 4.49 4.14 1ug1A3 SER 6 HB2 0.00 0.15 0.27 -0.04 3.95 4.33 1ug1A3 SER 6 HB3 0.01 -0.01 0.04 -0.04 3.93 3.92 1ug1A3 GLY 7 H -0.01 0.54 -0.07 -0.55 8.43 8.35 1ug1A3 GLY 7 HA2 -0.04 0.03 0.40 -0.51 4.01 3.89 1ug1A3 GLY 7 HA3 -0.03 0.02 0.33 -0.51 4.01 3.82 1ug1A3 ALA 8 H -0.00 0.70 -0.07 -0.55 8.40 8.48 1ug1A3 ALA 8 HA 0.00 0.04 0.51 -0.75 4.34 4.14 1ug1A3 ALA 8 HB3 0.01 -0.03 0.06 -0.04 1.41 1.40 1ug1A3 SER 9 H 0.01 0.57 -0.16 -0.55 8.46 8.33 1ug1A3 SER 9 HA 0.01 0.07 0.70 -0.75 4.49 4.53 1ug1A3 SER 9 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 1ug1A3 SER 9 HB3 0.01 -0.03 0.05 -0.04 3.93 3.93 1ug1A3 LEU 10 H 0.02 0.54 -0.01 -0.55 8.37 8.38 1ug1A3 LEU 10 HA 0.19 -0.01 0.38 -0.75 4.35 4.16 1ug1A3 LEU 10 HB2 -0.02 0.19 0.13 -0.04 1.64 1.91 1ug1A3 LEU 10 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.55 1ug1A3 LEU 10 HG 0.03 0.14 -0.19 -0.04 1.64 1.58 1ug1A3 LEU 10 HD13 -0.06 -0.06 -0.17 -0.04 0.93 0.61 1ug1A3 LEU 10 HD23 0.12 -0.04 -0.00 -0.04 0.89 0.93 1ug1A3 LEU 11 H 0.03 0.15 -0.72 -0.55 8.37 7.27 1ug1A3 LEU 11 HA 0.05 0.17 0.48 -0.75 4.35 4.30 1ug1A3 LEU 11 HB2 0.02 0.09 0.04 -0.04 1.64 1.75 1ug1A3 LEU 11 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 1ug1A3 LEU 11 HG -0.02 0.03 -0.05 -0.04 1.64 1.56 1ug1A3 LEU 11 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 1ug1A3 LEU 11 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1ug1A3 ALA 12 H 0.02 0.12 -0.12 -0.55 8.40 7.87 1ug1A3 ALA 12 HA -0.00 0.07 0.45 -0.75 4.34 4.10 1ug1A3 ALA 12 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1ug1A3 ARG 13 H 0.03 0.30 -0.39 -0.55 8.46 7.85 1ug1A3 ARG 13 HA -0.12 0.04 0.57 -0.75 4.34 4.08 1ug1A3 ARG 13 HB2 0.08 0.05 0.08 -0.04 1.90 2.07 1ug1A3 ARG 13 HB3 -0.22 -0.04 -0.08 -0.04 1.80 1.42 1ug1A3 ARG 13 HG2 -0.12 -0.01 0.00 -0.04 1.67 1.51 1ug1A3 ARG 13 HG3 -0.02 -0.01 -0.08 -0.04 1.67 1.51 1ug1A3 ARG 13 HD2 0.07 -0.04 -0.09 -0.04 3.22 3.12 1ug1A3 ARG 13 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.10 1ug1A3 TYR 14 H 0.18 0.63 -0.04 -0.55 8.29 8.51 1ug1A3 TYR 14 HA -0.01 0.14 0.90 -0.75 4.56 4.84 1ug1A3 TYR 14 HB2 -0.01 0.16 0.10 -0.04 3.06 3.27 1ug1A3 TYR 14 HB3 0.01 0.00 -0.00 -0.04 2.98 2.94 1ug1A3 TYR 14 HD2 -0.00 0.06 0.02 -0.04 7.15 7.18 1ug1A3 TYR 14 HE2 -0.01 -0.05 -0.03 -0.04 6.85 6.72 1ug1A3 PRO 15 HA 0.03 0.24 0.52 -0.51 4.44 4.72 1ug1A3 PRO 15 HB2 0.02 -0.20 0.09 -0.04 2.28 2.15 1ug1A3 PRO 15 HB3 0.02 0.07 0.11 -0.04 2.02 2.17 1ug1A3 PRO 15 HG2 0.06 -0.03 -0.01 -0.04 2.03 2.00 1ug1A3 PRO 15 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 1ug1A3 PRO 15 HD2 0.19 0.09 0.15 -0.04 3.68 4.08 1ug1A3 PRO 15 HD3 0.05 0.22 0.20 -0.04 3.65 4.08 1ug1A3 PRO 16 HA 0.02 0.16 0.57 -0.51 4.44 4.68 1ug1A3 PRO 16 HB2 -0.01 0.05 0.02 -0.04 2.28 2.31 1ug1A3 PRO 16 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1ug1A3 PRO 16 HG2 0.00 0.03 0.08 -0.04 2.03 2.09 1ug1A3 PRO 16 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1ug1A3 PRO 16 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1ug1A3 PRO 16 HD3 0.02 0.23 0.23 -0.04 3.65 4.09 1ug1A3 GLU 17 H -0.00 0.13 -0.11 -0.55 8.60 8.08 1ug1A3 GLU 17 HA -0.05 0.18 0.52 -0.75 4.29 4.19 1ug1A3 GLU 17 HB2 0.01 0.02 0.12 -0.04 2.09 2.21 1ug1A3 GLU 17 HB3 0.00 -0.02 0.09 -0.04 1.99 2.01 1ug1A3 GLU 17 HG2 0.02 -0.05 -0.09 -0.04 2.34 2.17 1ug1A3 GLU 17 HG3 0.03 0.05 -0.31 -0.04 2.34 2.07 1ug1A3 LYS 18 H -0.01 0.17 -0.79 -0.55 8.42 7.24 1ug1A3 LYS 18 HA 0.19 0.16 0.75 -0.75 4.32 4.67 1ug1A3 LYS 18 HB2 0.13 0.06 -0.00 -0.04 1.87 2.02 1ug1A3 LYS 18 HB3 0.15 0.08 0.15 -0.04 1.79 2.12 1ug1A3 LYS 18 HG2 0.09 0.15 -0.29 -0.04 1.46 1.36 1ug1A3 LYS 18 HG3 0.06 -0.14 -0.32 -0.04 1.46 1.01 1ug1A3 LYS 18 HD2 0.09 0.03 -0.00 -0.04 1.69 1.76 1ug1A3 LYS 18 HD3 0.05 0.07 -0.04 -0.04 1.68 1.72 1ug1A3 LYS 18 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1ug1A3 LYS 18 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 1ug1A3 LEU 19 H -0.16 0.17 -0.28 -0.55 8.37 7.56 1ug1A3 LEU 19 HA -0.05 0.15 0.83 -0.75 4.35 4.53 1ug1A3 LEU 19 HB2 -0.00 -0.04 0.25 -0.04 1.64 1.81 1ug1A3 LEU 19 HB3 0.04 -0.12 0.02 -0.04 1.64 1.54 1ug1A3 LEU 19 HG 0.04 0.33 -0.22 -0.04 1.64 1.75 1ug1A3 LEU 19 HD13 0.06 -0.06 -0.10 -0.04 0.93 0.79 1ug1A3 LEU 19 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.61 1ug1A3 PHE 20 H 0.08 0.65 0.44 -0.55 8.34 8.96 1ug1A3 PHE 20 HA 0.08 0.17 1.20 -0.75 4.62 5.32 1ug1A3 PHE 20 HB2 0.00 -0.06 0.00 -0.04 3.15 3.05 1ug1A3 PHE 20 HB3 0.04 -0.01 -0.06 -0.04 3.06 2.99 1ug1A3 PHE 20 HD2 0.06 -0.02 -0.50 -0.04 7.28 6.79 1ug1A3 PHE 20 HE2 0.11 0.01 -0.11 -0.04 7.38 7.36 1ug1A3 PHE 20 HZ 0.21 0.00 -0.08 -0.04 7.32 7.42 1ug1A3 GLN 21 H 0.20 0.49 0.34 -0.55 8.47 8.96 1ug1A3 GLN 21 HA 0.01 0.12 1.02 -0.75 4.36 4.76 1ug1A3 GLN 21 HB2 0.16 -0.08 0.01 -0.04 2.15 2.20 1ug1A3 GLN 21 HB3 0.12 0.04 -0.12 -0.04 2.02 2.03 1ug1A3 GLN 21 HG2 0.04 0.18 -0.10 -0.04 2.40 2.48 1ug1A3 GLN 21 HG3 -0.05 -0.06 -0.07 -0.04 2.39 2.17 1ug1A3 GLN 21 HE21 -0.04 0.30 -0.02 -0.04 6.97 7.16 1ug1A3 GLN 21 HE22 0.06 -0.12 -0.02 -0.04 7.69 7.57 1ug1A3 ALA 22 H 0.04 0.56 0.07 -0.55 8.40 8.52 1ug1A3 ALA 22 HA 0.09 0.08 0.67 -0.75 4.34 4.42 1ug1A3 ALA 22 HB3 0.06 0.03 -0.11 -0.04 1.41 1.35 1ug1A3 GLU 23 H 0.12 0.51 0.29 -0.55 8.60 8.97 1ug1A3 GLU 23 HA 0.07 -0.02 0.22 -0.75 4.29 3.82 1ug1A3 GLU 23 HB2 0.08 0.02 -0.04 -0.04 2.09 2.11 1ug1A3 GLU 23 HB3 0.01 -0.10 -0.09 -0.04 1.99 1.78 1ug1A3 GLU 23 HG2 0.08 -0.11 -0.45 -0.04 2.34 1.82 1ug1A3 GLU 23 HG3 0.03 0.37 -0.43 -0.04 2.34 2.28 1ug1A3 ARG 24 H 0.19 0.22 -0.13 -0.55 8.46 8.19 1ug1A3 ARG 24 HA 0.08 0.21 0.81 -0.75 4.34 4.68 1ug1A3 ARG 24 HB2 0.09 -0.07 0.03 -0.04 1.90 1.91 1ug1A3 ARG 24 HB3 0.05 0.08 -0.07 -0.04 1.80 1.82 1ug1A3 ARG 24 HG2 -0.01 0.04 -0.15 -0.04 1.67 1.51 1ug1A3 ARG 24 HG3 0.32 -0.02 -0.14 -0.04 1.67 1.79 1ug1A3 ARG 24 HD2 0.36 0.00 -0.19 -0.04 3.22 3.35 1ug1A3 ARG 24 HD3 0.07 -0.00 -0.09 -0.04 3.22 3.16 1ug1A3 ASN 25 H 0.09 0.13 0.11 -0.55 8.53 8.31 1ug1A3 ASN 25 HA 0.10 0.04 0.49 -0.75 4.76 4.63 1ug1A3 ASN 25 HB2 0.05 0.01 0.22 -0.04 2.88 3.11 1ug1A3 ASN 25 HB3 0.05 0.05 0.13 -0.04 2.79 2.98 1ug1A3 ASN 25 HD21 0.04 0.04 0.10 -0.04 7.03 7.16 1ug1A3 ASN 25 HD22 0.05 0.02 0.13 -0.04 7.74 7.90 1ug1A3 PHE 26 H 0.24 0.28 0.28 -0.55 8.34 8.58 1ug1A3 PHE 26 HA -0.05 0.02 0.43 -0.75 4.62 4.27 1ug1A3 PHE 26 HB2 0.01 0.12 0.05 -0.04 3.15 3.30 1ug1A3 PHE 26 HB3 -0.03 -0.08 0.10 -0.04 3.06 3.01 1ug1A3 PHE 26 HD2 -0.30 -0.02 -0.28 -0.04 7.28 6.64 1ug1A3 PHE 26 HE2 -0.32 -0.21 -0.12 -0.04 7.38 6.70 1ug1A3 PHE 26 HZ -0.17 0.05 0.07 -0.04 7.32 7.22 1ug1A3 ASN 27 H -0.80 0.19 0.12 -0.55 8.53 7.50 1ug1A3 ASN 27 HA -0.08 0.12 0.99 -0.75 4.76 5.03 1ug1A3 ASN 27 HB2 -0.23 -0.01 0.09 -0.04 2.88 2.69 1ug1A3 ASN 27 HB3 -0.19 0.09 -0.09 -0.04 2.79 2.56 1ug1A3 ASN 27 HD21 -0.07 0.02 -0.04 -0.04 7.03 6.91 1ug1A3 ASN 27 HD22 -0.03 -0.03 -0.05 -0.04 7.74 7.59 1ug1A3 ALA 28 H 0.00 0.08 -0.06 -0.55 8.40 7.88 1ug1A3 ALA 28 HA 0.13 -0.08 0.11 -0.75 4.34 3.74 1ug1A3 ALA 28 HB3 0.06 0.02 -0.18 -0.04 1.41 1.27 1ug1A3 ALA 29 H -0.04 -0.08 0.20 -0.55 8.40 7.94 1ug1A3 ALA 29 HA -0.10 0.24 0.90 -0.75 4.34 4.62 1ug1A3 ALA 29 HB3 -0.15 0.00 0.07 -0.04 1.41 1.29 1ug1A3 GLN 30 H -0.00 -0.07 0.18 -0.55 8.47 8.03 1ug1A3 GLN 30 HA -0.03 0.34 0.94 -0.75 4.36 4.86 1ug1A3 GLN 30 HB2 -0.04 -0.11 0.23 -0.04 2.15 2.18 1ug1A3 GLN 30 HB3 -0.02 0.12 0.05 -0.04 2.02 2.13 1ug1A3 GLN 30 HG2 0.02 0.04 0.08 -0.04 2.40 2.50 1ug1A3 GLN 30 HG3 0.01 -0.23 0.00 -0.04 2.39 2.13 1ug1A3 GLN 30 HE21 0.12 0.07 -0.09 -0.04 6.97 7.03 1ug1A3 GLN 30 HE22 0.04 0.03 -0.09 -0.04 7.69 7.63 1ug1A3 ASP 31 H -0.03 0.17 0.18 -0.55 8.40 8.17 1ug1A3 ASP 31 HA -0.01 0.22 0.54 -0.75 4.63 4.62 1ug1A3 ASP 31 HB2 -0.04 -0.05 0.15 -0.04 2.71 2.73 1ug1A3 ASP 31 HB3 -0.03 0.05 0.03 -0.04 2.70 2.72 1ug1A3 LEU 32 H -0.06 -0.08 -0.16 -0.55 8.37 7.53 1ug1A3 LEU 32 HA -0.05 0.29 0.74 -0.75 4.35 4.57 1ug1A3 LEU 32 HB2 -0.32 -0.06 0.03 -0.04 1.64 1.25 1ug1A3 LEU 32 HB3 -0.87 0.01 0.08 -0.04 1.64 0.83 1ug1A3 LEU 32 HG -0.21 -0.09 -0.03 -0.04 1.64 1.28 1ug1A3 LEU 32 HD13 -0.60 0.01 -0.02 -0.04 0.93 0.28 1ug1A3 LEU 32 HD23 -0.15 0.04 -0.09 -0.04 0.89 0.64 1ug1A3 ASP 33 H 0.04 0.07 -0.44 -0.55 8.40 7.52 1ug1A3 ASP 33 HA 0.18 0.10 0.86 -0.75 4.63 5.01 1ug1A3 ASP 33 HB2 0.09 -0.04 0.18 -0.04 2.71 2.90 1ug1A3 ASP 33 HB3 0.36 0.08 0.06 -0.04 2.70 3.16 1ug1A3 VAL 34 H 0.13 0.27 0.05 -0.55 8.24 8.14 1ug1A3 VAL 34 HA 0.09 0.14 0.76 -0.75 4.13 4.36 1ug1A3 VAL 34 HB 0.04 0.03 -0.01 -0.04 2.12 2.13 1ug1A3 VAL 34 HG13 0.06 -0.01 -0.49 -0.04 0.97 0.49 1ug1A3 VAL 34 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.71 1ug1A3 SER 35 H 0.08 0.12 0.11 -0.55 8.46 8.22 1ug1A3 SER 35 HA 0.23 0.08 0.32 -0.75 4.49 4.37 1ug1A3 SER 35 HB2 0.05 -0.01 0.04 -0.04 3.95 3.99 1ug1A3 SER 35 HB3 0.06 0.12 0.12 -0.04 3.93 4.19 1ug1A3 LEU 36 H 0.18 0.69 0.31 -0.55 8.37 9.01 1ug1A3 LEU 36 HA 0.04 0.08 0.65 -0.75 4.35 4.36 1ug1A3 LEU 36 HB2 0.04 -0.04 -0.06 -0.04 1.64 1.54 1ug1A3 LEU 36 HB3 0.01 0.06 -0.02 -0.04 1.64 1.64 1ug1A3 LEU 36 HG -0.05 0.18 -0.74 -0.04 1.64 0.99 1ug1A3 LEU 36 HD13 -0.21 -0.01 -0.23 -0.04 0.93 0.43 1ug1A3 LEU 36 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1ug1A3 LEU 37 H 0.04 0.14 0.18 -0.55 8.37 8.18 1ug1A3 LEU 37 HA 0.06 0.18 0.85 -0.75 4.35 4.68 1ug1A3 LEU 37 HB2 0.03 0.02 0.18 -0.04 1.64 1.82 1ug1A3 LEU 37 HB3 0.03 -0.10 0.08 -0.04 1.64 1.61 1ug1A3 LEU 37 HG 0.03 0.03 -0.08 -0.04 1.64 1.58 1ug1A3 LEU 37 HD13 0.02 0.01 0.00 -0.04 0.93 0.93 1ug1A3 LEU 37 HD23 0.03 0.00 0.06 -0.04 0.89 0.94 1ug1A3 GLU 38 H 0.06 0.11 0.07 -0.55 8.60 8.29 1ug1A3 GLU 38 HA 0.08 0.28 -0.03 -0.75 4.29 3.87 1ug1A3 GLU 38 HB2 0.05 0.21 0.01 -0.04 2.09 2.32 1ug1A3 GLU 38 HB3 0.07 -0.22 0.02 -0.04 1.99 1.82 1ug1A3 GLU 38 HG2 0.04 -0.09 0.10 -0.04 2.34 2.36 1ug1A3 GLU 38 HG3 0.04 -0.07 -0.03 -0.04 2.34 2.24 1ug1A3 GLY 39 H 0.04 -0.22 -0.65 -0.55 8.43 7.05 1ug1A3 GLY 39 HA2 0.04 0.21 0.65 -0.51 4.01 4.39 1ug1A3 GLY 39 HA3 0.03 -0.08 0.19 -0.51 4.01 3.64 1ug1A3 ASP 40 H 0.02 -0.09 -0.09 -0.55 8.40 7.70 1ug1A3 ASP 40 HA -0.01 -0.04 0.38 -0.75 4.63 4.21 1ug1A3 ASP 40 HB2 0.02 0.14 0.26 -0.04 2.71 3.09 1ug1A3 ASP 40 HB3 -0.01 0.14 -0.00 -0.04 2.70 2.78 1ug1A3 LEU 41 H -0.05 0.06 0.25 -0.55 8.37 8.08 1ug1A3 LEU 41 HA -0.06 0.17 1.05 -0.75 4.35 4.76 1ug1A3 LEU 41 HB2 -0.17 0.04 0.03 -0.04 1.64 1.50 1ug1A3 LEU 41 HB3 -0.14 -0.07 0.08 -0.04 1.64 1.47 1ug1A3 LEU 41 HG -0.17 0.20 0.07 -0.04 1.64 1.70 1ug1A3 LEU 41 HD13 -0.58 -0.02 -0.17 -0.04 0.93 0.12 1ug1A3 LEU 41 HD23 -0.33 -0.01 -0.09 -0.04 0.89 0.42 1ug1A3 VAL 42 H -0.06 0.85 0.42 -0.55 8.24 8.90 1ug1A3 VAL 42 HA -0.14 0.15 0.77 -0.75 4.13 4.16 1ug1A3 VAL 42 HB -0.13 -0.08 -0.07 -0.04 2.12 1.80 1ug1A3 VAL 42 HG13 -0.07 0.00 -0.41 -0.04 0.97 0.45 1ug1A3 VAL 42 HG23 -0.04 -0.01 -0.29 -0.04 0.95 0.58 1ug1A3 GLY 43 H -0.44 0.19 0.25 -0.55 8.43 7.89 1ug1A3 GLY 43 HA2 -0.21 0.36 1.16 -0.51 4.01 4.81 1ug1A3 GLY 43 HA3 -1.23 0.03 0.38 -0.51 4.01 2.69 1ug1A3 VAL 44 H 0.17 0.41 0.21 -0.55 8.24 8.47 1ug1A3 VAL 44 HA -0.04 -0.04 0.38 -0.75 4.13 3.68 1ug1A3 VAL 44 HB 0.27 0.06 0.14 -0.04 2.12 2.55 1ug1A3 VAL 44 HG13 -0.18 -0.01 -0.26 -0.04 0.97 0.47 1ug1A3 VAL 44 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 1ug1A3 ILE 45 H -0.10 0.58 0.47 -0.55 8.25 8.65 1ug1A3 ILE 45 HA 0.04 0.21 1.01 -0.75 4.18 4.69 1ug1A3 ILE 45 HB -0.06 0.01 0.07 -0.04 1.89 1.87 1ug1A3 ILE 45 HG12 0.25 0.02 0.02 -0.04 1.49 1.73 1ug1A3 ILE 45 HG13 0.08 0.27 -0.12 -0.04 1.21 1.41 1ug1A3 ILE 45 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1ug1A3 ILE 45 HD13 0.11 -0.04 -0.08 -0.04 0.88 0.82 1ug1A3 LYS 46 H -0.17 0.38 0.39 -0.55 8.42 8.46 1ug1A3 LYS 46 HA -0.19 0.23 1.04 -0.75 4.32 4.65 1ug1A3 LYS 46 HB2 -0.16 -0.04 0.14 -0.04 1.87 1.78 1ug1A3 LYS 46 HB3 -0.15 0.12 0.15 -0.04 1.79 1.88 1ug1A3 LYS 46 HG2 -0.09 -0.03 0.10 -0.04 1.46 1.40 1ug1A3 LYS 46 HG3 -0.07 0.09 -0.05 -0.04 1.46 1.39 1ug1A3 LYS 46 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1ug1A3 LYS 46 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 1ug1A3 LYS 46 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1ug1A3 LYS 46 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1ug1A3 LYS 47 H -0.35 0.21 0.13 -0.55 8.42 7.86 1ug1A3 LYS 47 HA -1.61 0.16 0.84 -0.75 4.32 2.96 1ug1A3 LYS 47 HB2 -0.56 -0.00 0.12 -0.04 1.87 1.39 1ug1A3 LYS 47 HB3 -1.15 0.02 0.20 -0.04 1.79 0.82 1ug1A3 LYS 47 HG2 -1.62 0.02 -0.19 -0.04 1.46 -0.37 1ug1A3 LYS 47 HG3 -0.68 0.04 -0.12 -0.04 1.46 0.66 1ug1A3 LYS 47 HD2 -0.63 -0.02 0.00 -0.04 1.69 1.01 1ug1A3 LYS 47 HD3 -2.33 -0.00 0.01 -0.04 1.68 -0.69 1ug1A3 LYS 47 HE2 -0.49 0.01 -0.03 -0.04 2.99 2.44 1ug1A3 LYS 47 HE3 -0.49 0.02 -0.09 -0.04 2.99 2.38 1ug1A3 LYS 48 H -0.15 0.15 -0.34 -0.55 8.42 7.53 1ug1A3 LYS 48 HA 0.12 0.27 0.51 -0.75 4.32 4.47 1ug1A3 LYS 48 HB2 -0.00 0.22 -0.04 -0.04 1.87 2.01 1ug1A3 LYS 48 HB3 -0.02 -0.05 -0.14 -0.04 1.79 1.53 1ug1A3 LYS 48 HG2 0.05 0.20 -0.07 -0.04 1.46 1.61 1ug1A3 LYS 48 HG3 0.07 -0.23 0.06 -0.04 1.46 1.32 1ug1A3 LYS 48 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.58 1ug1A3 LYS 48 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 1ug1A3 LYS 48 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 1ug1A3 LYS 48 HE3 0.02 0.03 -0.10 -0.04 2.99 2.90 1ug1A3 ASP 49 H 0.14 0.05 0.21 -0.55 8.40 8.25 1ug1A3 ASP 49 HA 0.38 0.26 0.84 -0.75 4.63 5.37 1ug1A3 ASP 49 HB2 0.34 0.07 0.02 -0.04 2.71 3.10 1ug1A3 ASP 49 HB3 0.35 0.10 0.01 -0.04 2.70 3.12 1ug1A3 PRO 50 HA 0.06 0.13 0.46 -0.51 4.44 4.58 1ug1A3 PRO 50 HB2 0.03 0.04 0.22 -0.04 2.28 2.53 1ug1A3 PRO 50 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 1ug1A3 PRO 50 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 1ug1A3 PRO 50 HG3 0.10 0.07 0.07 -0.04 2.03 2.23 1ug1A3 PRO 50 HD2 0.09 0.06 0.09 -0.04 3.68 3.88 1ug1A3 PRO 50 HD3 0.36 0.17 0.19 -0.04 3.65 4.34 1ug1A3 MET 51 H 0.06 0.53 -0.11 -0.55 8.47 8.40 1ug1A3 MET 51 HA 0.02 0.12 0.45 -0.75 4.52 4.36 1ug1A3 MET 51 HB2 0.04 -0.16 -0.30 -0.04 2.15 1.69 1ug1A3 MET 51 HB3 0.03 0.03 -0.11 -0.04 2.03 1.94 1ug1A3 MET 51 HG2 0.01 0.08 0.28 -0.04 2.63 2.97 1ug1A3 MET 51 HG3 0.00 0.02 -0.18 -0.04 2.56 2.36 1ug1A3 MET 51 HE3 -0.02 -0.01 -0.04 -0.04 2.10 2.00 1ug1A3 GLY 52 H 0.06 0.02 -0.03 -0.55 8.43 7.94 1ug1A3 GLY 52 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 1ug1A3 GLY 52 HA3 0.03 0.20 0.71 -0.51 4.01 4.45 1ug1A3 SER 53 H 0.07 0.16 0.12 -0.55 8.46 8.27 1ug1A3 SER 53 HA 0.03 0.18 0.82 -0.75 4.49 4.77 1ug1A3 SER 53 HB2 0.11 -0.02 0.13 -0.04 3.95 4.13 1ug1A3 SER 53 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 1ug1A3 GLN 54 H 0.03 0.22 0.13 -0.55 8.47 8.30 1ug1A3 GLN 54 HA 0.20 0.30 0.67 -0.75 4.36 4.78 1ug1A3 GLN 54 HB2 0.18 0.09 0.13 -0.04 2.15 2.51 1ug1A3 GLN 54 HB3 0.10 0.01 0.12 -0.04 2.02 2.21 1ug1A3 GLN 54 HG2 0.04 0.01 0.05 -0.04 2.40 2.46 1ug1A3 GLN 54 HG3 0.00 -0.12 0.06 -0.04 2.39 2.28 1ug1A3 GLN 54 HE21 -0.03 -0.01 -0.39 -0.04 6.97 6.50 1ug1A3 GLN 54 HE22 -0.00 0.02 -0.07 -0.04 7.69 7.60 1ug1A3 ASN 55 H -0.12 -0.02 -0.15 -0.55 8.53 7.69 1ug1A3 ASN 55 HA -0.38 0.17 0.48 -0.75 4.76 4.27 1ug1A3 ASN 55 HB2 -0.22 -0.01 0.08 -0.04 2.88 2.69 1ug1A3 ASN 55 HB3 -0.73 0.00 -0.07 -0.04 2.79 1.95 1ug1A3 ASN 55 HD21 -0.11 0.01 0.06 -0.04 7.03 6.95 1ug1A3 ASN 55 HD22 -0.64 -0.06 0.27 -0.04 7.74 7.27 1ug1A3 ARG 56 H -0.15 0.11 -0.54 -0.55 8.46 7.33 1ug1A3 ARG 56 HA -0.20 0.13 0.76 -0.75 4.34 4.27 1ug1A3 ARG 56 HB2 0.11 -0.06 -0.15 -0.04 1.90 1.75 1ug1A3 ARG 56 HB3 0.20 -0.00 -0.03 -0.04 1.80 1.92 1ug1A3 ARG 56 HG2 0.50 0.02 -0.40 -0.04 1.67 1.75 1ug1A3 ARG 56 HG3 0.40 0.01 -0.40 -0.04 1.67 1.64 1ug1A3 ARG 56 HD2 0.43 -0.03 -0.15 -0.04 3.22 3.43 1ug1A3 ARG 56 HD3 0.39 -0.02 -0.19 -0.04 3.22 3.35 1ug1A3 TRP 57 H 0.08 0.49 0.14 -0.55 7.97 8.14 1ug1A3 TRP 57 HA -0.17 0.15 0.86 -0.75 4.62 4.70 1ug1A3 TRP 57 HB2 -0.19 -0.02 0.07 -0.04 3.23 3.06 1ug1A3 TRP 57 HB3 -0.20 0.13 0.08 -0.04 3.23 3.20 1ug1A3 TRP 57 HD1 -0.11 0.15 -0.84 -0.04 7.22 6.38 1ug1A3 TRP 57 HE1 -0.08 0.14 0.09 -0.04 10.20 10.30 1ug1A3 TRP 57 HE3 -0.38 -0.00 -0.06 -0.04 7.59 7.11 1ug1A3 TRP 57 HZ2 -0.06 -0.01 0.03 -0.04 7.44 7.36 1ug1A3 TRP 57 HZ3 -0.31 0.04 -0.04 -0.04 7.13 6.77 1ug1A3 TRP 57 HH2 -0.04 0.01 -0.01 -0.04 7.19 7.11 1ug1A3 LEU 58 H -0.23 0.50 0.31 -0.55 8.37 8.40 1ug1A3 LEU 58 HA -0.65 0.18 0.87 -0.75 4.35 4.00 1ug1A3 LEU 58 HB2 -1.78 -0.00 -0.01 -0.04 1.64 -0.20 1ug1A3 LEU 58 HB3 -0.44 -0.07 0.22 -0.04 1.64 1.31 1ug1A3 LEU 58 HG -0.22 -0.00 -0.05 -0.04 1.64 1.32 1ug1A3 LEU 58 HD13 -0.12 -0.03 -0.29 -0.04 0.93 0.45 1ug1A3 LEU 58 HD23 -0.14 0.04 -0.13 -0.04 0.89 0.61 1ug1A3 ILE 59 H -0.19 0.79 0.42 -0.55 8.25 8.73 1ug1A3 ILE 59 HA -0.12 0.21 0.90 -0.75 4.18 4.41 1ug1A3 ILE 59 HB -0.13 -0.03 -0.17 -0.04 1.89 1.53 1ug1A3 ILE 59 HG12 -0.13 0.01 -0.22 -0.04 1.49 1.10 1ug1A3 ILE 59 HG13 -0.14 0.15 0.03 -0.04 1.21 1.21 1ug1A3 ILE 59 HG23 -0.06 0.04 -0.45 -0.04 0.93 0.42 1ug1A3 ILE 59 HD13 -0.12 -0.02 -0.43 -0.04 0.88 0.26 1ug1A3 ASP 60 H -0.17 0.33 0.22 -0.55 8.40 8.24 1ug1A3 ASP 60 HA -0.02 0.34 1.26 -0.75 4.63 5.46 1ug1A3 ASP 60 HB2 0.05 0.06 0.08 -0.04 2.71 2.87 1ug1A3 ASP 60 HB3 0.04 -0.06 0.14 -0.04 2.70 2.79 1ug1A3 ASN 61 H -0.02 0.34 0.19 -0.55 8.53 8.50 1ug1A3 ASN 61 HA -0.05 0.30 0.74 -0.75 4.76 5.00 1ug1A3 ASN 61 HB2 -0.02 0.04 0.15 -0.04 2.88 3.02 1ug1A3 ASN 61 HB3 -0.04 0.05 -0.00 -0.04 2.79 2.76 1ug1A3 ASN 61 HD21 0.00 0.11 0.01 -0.04 7.03 7.11 1ug1A3 ASN 61 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1ug1A3 GLY 62 H 0.01 0.23 -0.66 -0.55 8.43 7.48 1ug1A3 GLY 62 HA2 0.06 0.05 0.22 -0.51 4.01 3.83 1ug1A3 GLY 62 HA3 0.03 0.04 0.33 -0.51 4.01 3.89 1ug1A3 VAL 63 H 0.02 -0.17 -0.58 -0.55 8.24 6.96 1ug1A3 VAL 63 HA 0.02 0.16 0.70 -0.75 4.13 4.26 1ug1A3 VAL 63 HB 0.01 -0.07 -0.03 -0.04 2.12 2.00 1ug1A3 VAL 63 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.87 1ug1A3 VAL 63 HG23 0.01 0.05 -0.17 -0.04 0.95 0.80 1ug1A3 THR 64 H 0.02 0.01 0.08 -0.55 8.28 7.84 1ug1A3 THR 64 HA 0.03 0.21 0.58 -0.75 4.39 4.46 1ug1A3 THR 64 HB 0.02 0.08 -0.28 -0.04 4.32 4.11 1ug1A3 THR 64 HG23 0.03 0.02 -0.19 -0.04 1.22 1.03 1ug1A3 LYS 65 H 0.05 0.23 0.14 -0.55 8.42 8.29 1ug1A3 LYS 65 HA 0.03 0.25 1.09 -0.75 4.32 4.93 1ug1A3 LYS 65 HB2 0.08 -0.03 0.12 -0.04 1.87 2.00 1ug1A3 LYS 65 HB3 0.14 0.02 -0.02 -0.04 1.79 1.89 1ug1A3 LYS 65 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 1ug1A3 LYS 65 HG3 0.04 -0.01 -0.20 -0.04 1.46 1.25 1ug1A3 LYS 65 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 1ug1A3 LYS 65 HD3 0.05 -0.00 -0.06 -0.04 1.68 1.63 1ug1A3 LYS 65 HE2 0.04 0.03 -0.08 -0.04 2.99 2.94 1ug1A3 LYS 65 HE3 0.05 -0.02 -0.11 -0.04 2.99 2.86 1ug1A3 GLY 66 H 0.00 0.78 0.38 -0.55 8.43 9.05 1ug1A3 GLY 66 HA2 0.18 0.43 0.92 -0.51 4.01 5.02 1ug1A3 GLY 66 HA3 0.02 -0.08 0.22 -0.51 4.01 3.66 1ug1A3 PHE 67 H 0.37 0.75 0.36 -0.55 8.34 9.26 1ug1A3 PHE 67 HA 0.02 0.24 0.93 -0.75 4.62 5.05 1ug1A3 PHE 67 HB2 0.06 -0.10 -0.11 -0.04 3.15 2.96 1ug1A3 PHE 67 HB3 0.11 -0.05 -0.19 -0.04 3.06 2.89 1ug1A3 PHE 67 HD2 0.05 0.05 -0.21 -0.04 7.28 7.13 1ug1A3 PHE 67 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 1ug1A3 PHE 67 HZ 0.02 0.02 -0.01 -0.04 7.32 7.32 1ug1A3 VAL 68 H -0.01 0.72 0.31 -0.55 8.24 8.71 1ug1A3 VAL 68 HA 0.15 0.08 0.79 -0.75 4.13 4.40 1ug1A3 VAL 68 HB -0.46 0.00 -0.08 -0.04 2.12 1.55 1ug1A3 VAL 68 HG13 -1.73 0.07 -0.36 -0.04 0.97 -1.09 1ug1A3 VAL 68 HG23 -0.21 0.03 -0.21 -0.04 0.95 0.51 1ug1A3 TYR 69 H 0.44 0.12 0.12 -0.55 8.29 8.42 1ug1A3 TYR 69 HA -0.09 0.27 0.79 -0.75 4.56 4.77 1ug1A3 TYR 69 HB2 0.38 -0.04 0.21 -0.04 3.06 3.57 1ug1A3 TYR 69 HB3 0.07 -0.06 0.10 -0.04 2.98 3.04 1ug1A3 TYR 69 HD2 0.08 -0.08 -0.11 -0.04 7.15 7.00 1ug1A3 TYR 69 HE2 0.07 0.00 -0.11 -0.04 6.85 6.77 1ug1A3 SER 70 H -0.51 0.30 0.23 -0.55 8.46 7.93 1ug1A3 SER 70 HA -0.33 0.07 0.23 -0.75 4.49 3.71 1ug1A3 SER 70 HB2 -0.61 0.08 0.00 -0.04 3.95 3.38 1ug1A3 SER 70 HB3 -1.43 0.03 0.09 -0.04 3.93 2.58 1ug1A3 SER 71 H -0.05 -0.06 -0.69 -0.55 8.46 7.12 1ug1A3 SER 71 HA -0.08 0.10 0.38 -0.75 4.49 4.14 1ug1A3 SER 71 HB2 0.05 -0.07 0.07 -0.04 3.95 3.96 1ug1A3 SER 71 HB3 -0.05 -0.01 -0.01 -0.04 3.93 3.82 1ug1A3 PHE 72 H 0.37 0.40 -0.00 -0.55 8.34 8.55 1ug1A3 PHE 72 HA 0.07 0.03 0.44 -0.75 4.62 4.41 1ug1A3 PHE 72 HB2 0.19 0.07 0.06 -0.04 3.15 3.43 1ug1A3 PHE 72 HB3 0.27 -0.04 0.05 -0.04 3.06 3.30 1ug1A3 PHE 72 HD2 0.14 -0.02 0.01 -0.04 7.28 7.37 1ug1A3 PHE 72 HE2 -0.10 0.01 -0.03 -0.04 7.38 7.22 1ug1A3 PHE 72 HZ -0.12 0.01 -0.02 -0.04 7.32 7.15 1ug1A3 LEU 73 H 0.05 0.40 -0.88 -0.55 8.37 7.40 1ug1A3 LEU 73 HA 0.10 0.20 1.07 -0.75 4.35 4.97 1ug1A3 LEU 73 HB2 -0.12 -0.03 -0.05 -0.04 1.64 1.40 1ug1A3 LEU 73 HB3 0.05 -0.00 -0.05 -0.04 1.64 1.60 1ug1A3 LEU 73 HG 0.01 -0.12 -0.54 -0.04 1.64 0.95 1ug1A3 LEU 73 HD13 -0.11 -0.02 -0.32 -0.04 0.93 0.44 1ug1A3 LEU 73 HD23 -0.01 0.05 -0.30 -0.04 0.89 0.59 1ug1A3 LYS 74 H 0.21 0.45 0.30 -0.55 8.42 8.82 1ug1A3 LYS 74 HA 0.17 0.25 0.90 -0.75 4.32 4.88 1ug1A3 LYS 74 HB2 0.10 0.05 -0.03 -0.04 1.87 1.95 1ug1A3 LYS 74 HB3 0.08 0.05 -0.13 -0.04 1.79 1.76 1ug1A3 LYS 74 HG2 0.10 0.05 -0.23 -0.04 1.46 1.34 1ug1A3 LYS 74 HG3 0.15 -0.03 0.02 -0.04 1.46 1.56 1ug1A3 LYS 74 HD2 0.19 -0.11 -0.14 -0.04 1.69 1.58 1ug1A3 LYS 74 HD3 0.12 0.10 -0.38 -0.04 1.68 1.48 1ug1A3 LYS 74 HE2 0.07 0.02 -0.10 -0.04 2.99 2.93 1ug1A3 LYS 74 HE3 0.10 0.05 -0.12 -0.04 2.99 2.98 1ug1A3 PRO 75 HA -0.34 0.14 0.66 -0.51 4.44 4.39 1ug1A3 PRO 75 HB2 -0.02 0.09 0.17 -0.04 2.28 2.48 1ug1A3 PRO 75 HB3 0.10 -0.00 0.11 -0.04 2.02 2.18 1ug1A3 PRO 75 HG2 0.07 0.01 0.15 -0.04 2.03 2.22 1ug1A3 PRO 75 HG3 0.17 0.00 0.10 -0.04 2.03 2.26 1ug1A3 PRO 75 HD2 0.11 0.08 0.18 -0.04 3.68 4.00 1ug1A3 PRO 75 HD3 0.19 0.17 0.21 -0.04 3.65 4.19 1ug1A3 TYR 76 H -0.01 0.35 0.47 -0.55 8.29 8.55 1ug1A3 TYR 76 HA -0.03 -0.00 0.28 -0.75 4.56 4.06 1ug1A3 TYR 76 HB2 -0.05 -0.06 -0.08 -0.04 3.06 2.83 1ug1A3 TYR 76 HB3 -0.11 0.11 -0.06 -0.04 2.98 2.88 1ug1A3 TYR 76 HD2 -0.02 0.04 -0.07 -0.04 7.15 7.06 1ug1A3 TYR 76 HE2 0.00 0.00 -0.07 -0.04 6.85 6.75 1ug1A3 ASN 77 H -1.38 0.08 -0.03 -0.55 8.53 6.66 1ug1A3 ASN 77 HA -0.14 0.14 0.55 -0.75 4.76 4.55 1ug1A3 ASN 77 HB2 -0.22 -0.02 -0.02 -0.04 2.88 2.57 1ug1A3 ASN 77 HB3 -0.16 -0.05 0.11 -0.04 2.79 2.65 1ug1A3 ASN 77 HD21 -0.09 -0.07 -0.10 -0.04 7.03 6.72 1ug1A3 ASN 77 HD22 -0.05 -0.06 0.02 -0.04 7.74 7.60 1ug1A3 PRO 78 HA -0.08 0.11 0.48 -0.51 4.44 4.43 1ug1A3 PRO 78 HB2 0.09 0.04 0.08 -0.04 2.28 2.45 1ug1A3 PRO 78 HB3 0.29 0.02 0.08 -0.04 2.02 2.38 1ug1A3 PRO 78 HG2 0.07 0.04 0.02 -0.04 2.03 2.11 1ug1A3 PRO 78 HG3 0.20 0.08 0.03 -0.04 2.03 2.30 1ug1A3 PRO 78 HD2 -0.00 0.12 0.15 -0.04 3.68 3.90 1ug1A3 PRO 78 HD3 0.16 0.16 0.04 -0.04 3.65 3.97 1ug1A3 ARG 79 H -0.08 0.03 -0.67 -0.55 8.46 7.19 1ug1A3 ARG 79 HA 0.01 0.06 0.41 -0.75 4.34 4.07 1ug1A3 ARG 79 HB2 -0.04 -0.02 0.09 -0.04 1.90 1.88 1ug1A3 ARG 79 HB3 -0.03 0.03 0.15 -0.04 1.80 1.91 1ug1A3 ARG 79 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 1ug1A3 ARG 79 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1ug1A3 ARG 79 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1ug1A3 ARG 79 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1ug1A3 ARG 80 H 0.03 0.40 0.27 -0.55 8.46 8.59 1ug1A3 ARG 80 HA -0.01 0.05 0.49 -0.75 4.34 4.11 1ug1A3 ARG 80 HB2 -0.04 0.17 -0.17 -0.04 1.90 1.82 1ug1A3 ARG 80 HB3 -0.02 -0.07 -0.05 -0.04 1.80 1.62 1ug1A3 ARG 80 HG2 -0.01 -0.04 -0.19 -0.04 1.67 1.38 1ug1A3 ARG 80 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 1ug1A3 ARG 80 HD2 -0.04 0.06 -0.01 -0.04 3.22 3.20 1ug1A3 ARG 80 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1ug1A3 SER 81 H 0.03 0.25 0.20 -0.55 8.46 8.40 1ug1A3 SER 81 HA -0.01 0.21 1.03 -0.75 4.49 4.97 1ug1A3 SER 81 HB2 0.02 -0.04 0.05 -0.04 3.95 3.94 1ug1A3 SER 81 HB3 0.05 0.14 0.04 -0.04 3.93 4.11 1ug1A3 HIS 82 H 0.08 0.09 0.19 -0.55 8.41 8.23 1ug1A3 HIS 82 HA 0.01 0.20 0.83 -0.75 4.63 4.91 1ug1A3 HIS 82 HB2 0.01 -0.04 0.12 -0.04 3.26 3.30 1ug1A3 HIS 82 HB3 0.01 0.09 0.08 -0.04 3.20 3.34 1ug1A3 HIS 82 HD2 0.00 0.07 -0.36 -0.04 6.97 6.64 1ug1A3 HIS 82 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.69 1ug1A3 SER 83 H 0.02 0.23 0.22 -0.55 8.46 8.38 1ug1A3 SER 83 HA 0.05 0.17 0.94 -0.75 4.49 4.89 1ug1A3 SER 83 HB2 0.03 -0.09 0.07 -0.04 3.95 3.93 1ug1A3 SER 83 HB3 0.05 0.06 -0.09 -0.04 3.93 3.90 1ug1A3 ASP 84 H 0.02 -0.03 0.15 -0.55 8.40 7.99 1ug1A3 ASP 84 HA 0.00 0.21 0.85 -0.75 4.63 4.94 1ug1A3 ASP 84 HB2 0.02 -0.08 -0.13 -0.04 2.71 2.48 1ug1A3 ASP 84 HB3 0.01 0.04 0.04 -0.04 2.70 2.76 1ug1A3 ALA 85 H 0.02 -0.05 0.16 -0.55 8.40 7.99 1ug1A3 ALA 85 HA 0.01 -0.05 0.35 -0.75 4.34 3.90 1ug1A3 ALA 85 HB3 0.01 0.06 -0.05 -0.04 1.41 1.38 1ug1A3 SER 86 H 0.01 -0.07 0.12 -0.55 8.46 7.96 1ug1A3 SER 86 HA 0.00 0.32 0.93 -0.75 4.49 4.99 1ug1A3 SER 86 HB2 0.01 -0.12 0.06 -0.04 3.95 3.85 1ug1A3 SER 86 HB3 0.00 0.03 -0.07 -0.04 3.93 3.85 1ug1A3 SER 87 H 0.00 -0.06 0.12 -0.55 8.46 7.98 1ug1A3 SER 87 HA 0.00 -0.06 0.35 -0.75 4.49 4.03 1ug1A3 SER 87 HB2 0.00 0.03 -0.27 -0.04 3.95 3.67 1ug1A3 SER 87 HB3 -0.00 0.08 0.14 -0.04 3.93 4.11 1ug1A3 GLY 88 H 0.00 0.07 -0.05 -0.55 8.43 7.91 1ug1A3 GLY 88 HA2 -0.00 0.20 0.78 -0.51 4.01 4.48 1ug1A3 GLY 88 HA3 0.00 0.02 0.24 -0.51 4.01 3.76 1ug1A3 PRO 89 HA 0.00 0.09 0.52 -0.51 4.44 4.54 1ug1A3 PRO 89 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 1ug1A3 PRO 89 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 1ug1A3 PRO 89 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 1ug1A3 PRO 89 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1ug1A3 PRO 89 HD2 -0.00 0.12 0.16 -0.04 3.68 3.93 1ug1A3 PRO 89 HD3 -0.00 0.17 0.05 -0.04 3.65 3.82 1ug1A3 SER 90 H 0.00 0.31 0.21 -0.55 8.46 8.44 1ug1A3 SER 90 HA 0.00 0.03 0.45 -0.75 4.49 4.21 1ug1A3 SER 90 HB2 0.00 -0.07 0.09 -0.04 3.95 3.93 1ug1A3 SER 90 HB3 0.00 0.22 -0.20 -0.04 3.93 3.91 1ug1A3 SER 91 H 0.00 0.07 0.09 -0.55 8.46 8.08 1ug1A3 SER 91 HA 0.00 -0.00 0.37 -0.75 4.49 4.11 1ug1A3 SER 91 HB2 0.00 -0.04 -0.26 -0.04 3.95 3.61 1ug1A3 SER 91 HB3 0.00 0.13 0.04 -0.04 3.93 4.06 1ug1A3 GLY 92 H 0.00 0.21 0.06 -0.55 8.43 8.15 1ug1A3 GLY 92 HA2 0.00 0.08 0.16 -0.51 4.01 3.74 1ug1A3 GLY 92 HA3 0.00 0.22 0.49 -0.51 4.01 4.22