============================================================================= 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 -2.472 12.309 1.800 -99.200 -91.000 PHE 20 1.000 -0.844 9.327 -8.642 -99.200 -91.000 PHE 26 1.000 3.850 -2.286 -3.195 -99.200 -91.000 TRP 57 1.040 7.266 9.574 -7.134 -99.200 -91.000 TRP6 57 1.020 5.638 10.291 -8.667 -99.200 -91.000 PHE 67 1.000 9.655 5.734 0.871 -99.200 -91.000 TYR 69 0.840 9.324 0.199 -7.381 -99.200 -91.000 PHE 72 1.000 4.138 -3.191 -8.355 -99.200 -91.000 TYR 76 0.840 -9.865 7.985 -5.941 -99.200 -91.000 HIS 82 0.900 -17.508 22.302 -5.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ug1A8 GLY 1 HA2 0.00 0.02 0.16 -0.51 4.01 3.69 1ug1A8 GLY 1 HA3 0.00 -0.18 0.22 -0.51 4.01 3.54 1ug1A8 SER 2 H 0.00 -0.12 0.13 -0.55 8.46 7.93 1ug1A8 SER 2 HA 0.00 0.29 0.86 -0.75 4.49 4.89 1ug1A8 SER 2 HB2 0.00 -0.10 0.09 -0.04 3.95 3.90 1ug1A8 SER 2 HB3 0.00 0.09 0.01 -0.04 3.93 3.99 1ug1A8 SER 3 H 0.00 0.07 0.19 -0.55 8.46 8.18 1ug1A8 SER 3 HA 0.00 0.24 0.47 -0.75 4.49 4.45 1ug1A8 SER 3 HB2 0.01 -0.09 0.22 -0.04 3.95 4.05 1ug1A8 SER 3 HB3 0.01 0.05 0.03 -0.04 3.93 3.98 1ug1A8 GLY 4 H 0.01 0.03 0.03 -0.55 8.43 7.96 1ug1A8 GLY 4 HA2 0.01 0.12 0.38 -0.51 4.01 4.02 1ug1A8 GLY 4 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 1ug1A8 SER 5 H 0.01 0.03 -0.23 -0.55 8.46 7.72 1ug1A8 SER 5 HA 0.01 0.06 0.25 -0.75 4.49 4.05 1ug1A8 SER 5 HB2 0.00 -0.07 -0.24 -0.04 3.95 3.60 1ug1A8 SER 5 HB3 0.00 0.10 -0.17 -0.04 3.93 3.82 1ug1A8 SER 6 H 0.00 0.41 -0.53 -0.55 8.46 7.80 1ug1A8 SER 6 HA 0.00 -0.03 0.39 -0.75 4.49 4.10 1ug1A8 SER 6 HB2 0.00 0.19 0.29 -0.04 3.95 4.39 1ug1A8 SER 6 HB3 0.00 -0.10 0.05 -0.04 3.93 3.84 1ug1A8 GLY 7 H -0.00 0.51 0.01 -0.55 8.43 8.40 1ug1A8 GLY 7 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 1ug1A8 GLY 7 HA3 -0.02 0.02 0.37 -0.51 4.01 3.88 1ug1A8 ALA 8 H -0.00 0.39 -0.50 -0.55 8.40 7.73 1ug1A8 ALA 8 HA -0.00 0.05 0.53 -0.75 4.34 4.17 1ug1A8 ALA 8 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1ug1A8 SER 9 H -0.00 0.49 0.16 -0.55 8.46 8.56 1ug1A8 SER 9 HA -0.00 0.00 0.45 -0.75 4.49 4.18 1ug1A8 SER 9 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1ug1A8 SER 9 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.91 1ug1A8 LEU 10 H -0.00 0.77 -0.17 -0.55 8.37 8.42 1ug1A8 LEU 10 HA 0.18 -0.07 0.30 -0.75 4.35 4.00 1ug1A8 LEU 10 HB2 -0.09 0.25 -0.04 -0.04 1.64 1.72 1ug1A8 LEU 10 HB3 -0.02 -0.05 -0.13 -0.04 1.64 1.39 1ug1A8 LEU 10 HG -0.00 0.18 -0.30 -0.04 1.64 1.48 1ug1A8 LEU 10 HD13 -0.08 -0.05 -0.21 -0.04 0.93 0.55 1ug1A8 LEU 10 HD23 0.11 -0.05 -0.07 -0.04 0.89 0.84 1ug1A8 LEU 11 H -0.05 0.33 -0.59 -0.55 8.37 7.52 1ug1A8 LEU 11 HA -0.04 0.04 0.34 -0.75 4.35 3.93 1ug1A8 LEU 11 HB2 -0.00 0.25 0.18 -0.04 1.64 2.02 1ug1A8 LEU 11 HB3 0.02 -0.06 0.04 -0.04 1.64 1.61 1ug1A8 LEU 11 HG -0.16 -0.07 0.03 -0.04 1.64 1.40 1ug1A8 LEU 11 HD13 -0.23 -0.08 0.12 -0.04 0.93 0.70 1ug1A8 LEU 11 HD23 0.19 -0.03 0.06 -0.04 0.89 1.07 1ug1A8 ALA 12 H 0.00 0.29 -0.12 -0.55 8.40 8.03 1ug1A8 ALA 12 HA -0.01 0.06 0.58 -0.75 4.34 4.23 1ug1A8 ALA 12 HB3 -0.01 -0.04 0.09 -0.04 1.41 1.41 1ug1A8 ARG 13 H -0.00 0.81 0.10 -0.55 8.46 8.81 1ug1A8 ARG 13 HA -0.14 -0.06 0.33 -0.75 4.34 3.72 1ug1A8 ARG 13 HB2 0.03 -0.02 -0.07 -0.04 1.90 1.81 1ug1A8 ARG 13 HB3 -0.31 -0.00 -0.08 -0.04 1.80 1.37 1ug1A8 ARG 13 HG2 -0.18 -0.00 0.01 -0.04 1.67 1.46 1ug1A8 ARG 13 HG3 -0.06 -0.03 -0.04 -0.04 1.67 1.49 1ug1A8 ARG 13 HD2 0.06 -0.03 -0.08 -0.04 3.22 3.13 1ug1A8 ARG 13 HD3 -0.08 -0.01 -0.05 -0.04 3.22 3.03 1ug1A8 TYR 14 H 0.15 0.91 -0.05 -0.55 8.29 8.75 1ug1A8 TYR 14 HA -0.02 0.12 0.88 -0.75 4.56 4.78 1ug1A8 TYR 14 HB2 -0.05 0.08 0.01 -0.04 3.06 3.07 1ug1A8 TYR 14 HB3 -0.02 0.04 -0.03 -0.04 2.98 2.93 1ug1A8 TYR 14 HD2 -0.04 0.07 0.01 -0.04 7.15 7.15 1ug1A8 TYR 14 HE2 -0.04 -0.08 -0.02 -0.04 6.85 6.67 1ug1A8 PRO 15 HA 0.04 0.26 0.52 -0.51 4.44 4.74 1ug1A8 PRO 15 HB2 0.03 -0.21 0.08 -0.04 2.28 2.14 1ug1A8 PRO 15 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 1ug1A8 PRO 15 HG2 0.06 -0.04 -0.03 -0.04 2.03 1.97 1ug1A8 PRO 15 HG3 0.03 0.07 0.04 -0.04 2.03 2.12 1ug1A8 PRO 15 HD2 0.18 0.10 0.12 -0.04 3.68 4.04 1ug1A8 PRO 15 HD3 0.05 0.20 0.20 -0.04 3.65 4.05 1ug1A8 PRO 16 HA 0.03 0.16 0.57 -0.51 4.44 4.69 1ug1A8 PRO 16 HB2 0.02 0.02 -0.01 -0.04 2.28 2.26 1ug1A8 PRO 16 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 1ug1A8 PRO 16 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 1ug1A8 PRO 16 HG3 0.04 0.09 0.10 -0.04 2.03 2.21 1ug1A8 PRO 16 HD2 0.03 0.05 0.24 -0.04 3.68 3.95 1ug1A8 PRO 16 HD3 0.03 0.25 0.25 -0.04 3.65 4.14 1ug1A8 GLU 17 H 0.02 0.17 -0.09 -0.55 8.60 8.16 1ug1A8 GLU 17 HA 0.00 0.15 0.50 -0.75 4.29 4.19 1ug1A8 GLU 17 HB2 0.04 -0.00 0.12 -0.04 2.09 2.21 1ug1A8 GLU 17 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 1ug1A8 GLU 17 HG2 0.03 -0.05 -0.13 -0.04 2.34 2.16 1ug1A8 GLU 17 HG3 0.03 0.01 -0.17 -0.04 2.34 2.17 1ug1A8 LYS 18 H 0.04 0.19 -0.88 -0.55 8.42 7.22 1ug1A8 LYS 18 HA 0.24 0.13 0.70 -0.75 4.32 4.63 1ug1A8 LYS 18 HB2 0.12 0.06 -0.02 -0.04 1.87 1.99 1ug1A8 LYS 18 HB3 0.08 0.15 0.10 -0.04 1.79 2.08 1ug1A8 LYS 18 HG2 0.04 0.09 -0.27 -0.04 1.46 1.27 1ug1A8 LYS 18 HG3 0.05 -0.18 -0.49 -0.04 1.46 0.80 1ug1A8 LYS 18 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.64 1ug1A8 LYS 18 HD3 0.04 0.15 -0.04 -0.04 1.68 1.79 1ug1A8 LYS 18 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1ug1A8 LYS 18 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1ug1A8 LEU 19 H -0.05 0.28 -0.25 -0.55 8.37 7.80 1ug1A8 LEU 19 HA -0.04 0.17 1.03 -0.75 4.35 4.76 1ug1A8 LEU 19 HB2 -0.01 -0.03 0.26 -0.04 1.64 1.81 1ug1A8 LEU 19 HB3 -0.08 -0.13 0.03 -0.04 1.64 1.41 1ug1A8 LEU 19 HG 0.00 0.22 -0.27 -0.04 1.64 1.56 1ug1A8 LEU 19 HD13 -0.02 0.04 -0.11 -0.04 0.93 0.80 1ug1A8 LEU 19 HD23 -0.24 -0.02 -0.21 -0.04 0.89 0.39 1ug1A8 PHE 20 H 0.09 0.72 0.42 -0.55 8.34 9.02 1ug1A8 PHE 20 HA 0.10 0.09 1.17 -0.75 4.62 5.23 1ug1A8 PHE 20 HB2 0.02 -0.12 -0.07 -0.04 3.15 2.94 1ug1A8 PHE 20 HB3 0.05 0.00 -0.09 -0.04 3.06 2.99 1ug1A8 PHE 20 HD2 0.07 -0.06 -0.61 -0.04 7.28 6.64 1ug1A8 PHE 20 HE2 0.11 0.05 -0.15 -0.04 7.38 7.35 1ug1A8 PHE 20 HZ 0.20 -0.01 -0.08 -0.04 7.32 7.39 1ug1A8 GLN 21 H 0.22 0.64 0.34 -0.55 8.47 9.12 1ug1A8 GLN 21 HA 0.09 0.14 1.06 -0.75 4.36 4.89 1ug1A8 GLN 21 HB2 0.29 -0.09 -0.02 -0.04 2.15 2.30 1ug1A8 GLN 21 HB3 0.15 0.02 -0.11 -0.04 2.02 2.04 1ug1A8 GLN 21 HG2 0.10 0.14 -0.07 -0.04 2.40 2.54 1ug1A8 GLN 21 HG3 0.10 0.01 -0.03 -0.04 2.39 2.43 1ug1A8 GLN 21 HE21 0.11 -0.07 -0.03 -0.04 6.97 6.93 1ug1A8 GLN 21 HE22 0.12 0.00 -0.07 -0.04 7.69 7.69 1ug1A8 ALA 22 H 0.08 0.55 0.08 -0.55 8.40 8.56 1ug1A8 ALA 22 HA 0.10 0.07 0.70 -0.75 4.34 4.46 1ug1A8 ALA 22 HB3 0.07 0.06 -0.09 -0.04 1.41 1.41 1ug1A8 GLU 23 H 0.15 0.62 0.34 -0.55 8.60 9.16 1ug1A8 GLU 23 HA 0.09 0.02 0.25 -0.75 4.29 3.89 1ug1A8 GLU 23 HB2 0.13 -0.04 -0.02 -0.04 2.09 2.12 1ug1A8 GLU 23 HB3 0.06 -0.10 -0.06 -0.04 1.99 1.85 1ug1A8 GLU 23 HG2 0.11 -0.14 -0.60 -0.04 2.34 1.66 1ug1A8 GLU 23 HG3 0.09 0.28 -0.58 -0.04 2.34 2.08 1ug1A8 ARG 24 H 0.22 0.25 -0.13 -0.55 8.46 8.25 1ug1A8 ARG 24 HA 0.10 0.18 0.68 -0.75 4.34 4.55 1ug1A8 ARG 24 HB2 0.12 -0.09 0.06 -0.04 1.90 1.95 1ug1A8 ARG 24 HB3 0.10 0.11 -0.11 -0.04 1.80 1.85 1ug1A8 ARG 24 HG2 0.20 0.03 -0.15 -0.04 1.67 1.71 1ug1A8 ARG 24 HG3 0.41 -0.03 -0.27 -0.04 1.67 1.74 1ug1A8 ARG 24 HD2 0.35 0.02 -0.17 -0.04 3.22 3.38 1ug1A8 ARG 24 HD3 0.14 0.00 -0.08 -0.04 3.22 3.24 1ug1A8 ASN 25 H 0.09 0.15 0.11 -0.55 8.53 8.34 1ug1A8 ASN 25 HA 0.09 -0.04 0.50 -0.75 4.76 4.55 1ug1A8 ASN 25 HB2 0.04 0.02 0.22 -0.04 2.88 3.12 1ug1A8 ASN 25 HB3 0.04 0.06 0.13 -0.04 2.79 2.98 1ug1A8 ASN 25 HD21 0.04 0.04 0.09 -0.04 7.03 7.16 1ug1A8 ASN 25 HD22 0.05 0.03 0.12 -0.04 7.74 7.90 1ug1A8 PHE 26 H 0.20 0.24 0.26 -0.55 8.34 8.49 1ug1A8 PHE 26 HA -0.13 0.04 0.48 -0.75 4.62 4.26 1ug1A8 PHE 26 HB2 -0.05 0.12 0.05 -0.04 3.15 3.23 1ug1A8 PHE 26 HB3 -0.07 -0.07 0.10 -0.04 3.06 2.98 1ug1A8 PHE 26 HD2 -0.34 -0.01 -0.28 -0.04 7.28 6.61 1ug1A8 PHE 26 HE2 -0.41 -0.16 -0.11 -0.04 7.38 6.65 1ug1A8 PHE 26 HZ -0.34 0.01 0.05 -0.04 7.32 6.99 1ug1A8 ASN 27 H -0.69 0.20 0.10 -0.55 8.53 7.59 1ug1A8 ASN 27 HA -0.05 0.11 1.00 -0.75 4.76 5.07 1ug1A8 ASN 27 HB2 -0.15 0.03 0.04 -0.04 2.88 2.76 1ug1A8 ASN 27 HB3 -0.18 0.04 0.02 -0.04 2.79 2.62 1ug1A8 ASN 27 HD21 -0.06 -0.01 -0.02 -0.04 7.03 6.91 1ug1A8 ASN 27 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 1ug1A8 ALA 28 H 0.05 0.07 -0.13 -0.55 8.40 7.84 1ug1A8 ALA 28 HA 0.16 -0.11 0.06 -0.75 4.34 3.70 1ug1A8 ALA 28 HB3 0.06 0.03 -0.26 -0.04 1.41 1.20 1ug1A8 ALA 29 H -0.04 -0.11 0.20 -0.55 8.40 7.90 1ug1A8 ALA 29 HA -0.07 0.24 0.92 -0.75 4.34 4.68 1ug1A8 ALA 29 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.34 1ug1A8 GLN 30 H 0.00 -0.10 0.18 -0.55 8.47 8.00 1ug1A8 GLN 30 HA -0.01 0.30 0.79 -0.75 4.36 4.69 1ug1A8 GLN 30 HB2 -0.00 -0.05 0.15 -0.04 2.15 2.20 1ug1A8 GLN 30 HB3 -0.02 -0.13 0.23 -0.04 2.02 2.07 1ug1A8 GLN 30 HG2 -0.01 0.06 0.04 -0.04 2.40 2.45 1ug1A8 GLN 30 HG3 -0.00 0.06 -0.13 -0.04 2.39 2.28 1ug1A8 GLN 30 HE21 0.06 0.01 -0.04 -0.04 6.97 6.96 1ug1A8 GLN 30 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 1ug1A8 ASP 31 H -0.01 0.15 0.18 -0.55 8.40 8.17 1ug1A8 ASP 31 HA 0.01 0.23 0.55 -0.75 4.63 4.66 1ug1A8 ASP 31 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.78 1ug1A8 ASP 31 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.66 1ug1A8 LEU 32 H -0.01 -0.09 -0.07 -0.55 8.37 7.65 1ug1A8 LEU 32 HA 0.06 0.27 0.73 -0.75 4.35 4.66 1ug1A8 LEU 32 HB2 -0.13 -0.07 0.04 -0.04 1.64 1.44 1ug1A8 LEU 32 HB3 -0.03 0.03 0.05 -0.04 1.64 1.64 1ug1A8 LEU 32 HG -0.09 -0.10 -0.04 -0.04 1.64 1.37 1ug1A8 LEU 32 HD13 -0.38 0.01 -0.02 -0.04 0.93 0.50 1ug1A8 LEU 32 HD23 -0.00 0.04 -0.06 -0.04 0.89 0.83 1ug1A8 ASP 33 H 0.05 -0.10 -0.37 -0.55 8.40 7.43 1ug1A8 ASP 33 HA 0.09 0.03 0.65 -0.75 4.63 4.65 1ug1A8 ASP 33 HB2 0.07 0.04 0.13 -0.04 2.71 2.91 1ug1A8 ASP 33 HB3 0.30 0.08 0.05 -0.04 2.70 3.09 1ug1A8 VAL 34 H 0.02 0.21 0.11 -0.55 8.24 8.02 1ug1A8 VAL 34 HA 0.05 0.19 0.86 -0.75 4.13 4.47 1ug1A8 VAL 34 HB 0.01 0.03 -0.02 -0.04 2.12 2.10 1ug1A8 VAL 34 HG13 0.02 0.00 -0.41 -0.04 0.97 0.54 1ug1A8 VAL 34 HG23 -0.07 0.00 -0.20 -0.04 0.95 0.65 1ug1A8 SER 35 H 0.05 0.15 0.12 -0.55 8.46 8.23 1ug1A8 SER 35 HA 0.19 0.01 0.38 -0.75 4.49 4.31 1ug1A8 SER 35 HB2 0.05 0.09 0.07 -0.04 3.95 4.12 1ug1A8 SER 35 HB3 0.04 -0.04 0.18 -0.04 3.93 4.06 1ug1A8 LEU 36 H 0.15 0.80 0.36 -0.55 8.37 9.13 1ug1A8 LEU 36 HA 0.02 0.09 0.65 -0.75 4.35 4.36 1ug1A8 LEU 36 HB2 0.01 -0.05 -0.06 -0.04 1.64 1.50 1ug1A8 LEU 36 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 1ug1A8 LEU 36 HG -0.08 0.18 -0.76 -0.04 1.64 0.93 1ug1A8 LEU 36 HD13 -0.25 -0.02 -0.24 -0.04 0.93 0.38 1ug1A8 LEU 36 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1ug1A8 LEU 37 H 0.03 0.17 0.19 -0.55 8.37 8.21 1ug1A8 LEU 37 HA 0.05 0.18 0.92 -0.75 4.35 4.76 1ug1A8 LEU 37 HB2 0.03 0.02 0.18 -0.04 1.64 1.83 1ug1A8 LEU 37 HB3 0.04 -0.07 0.08 -0.04 1.64 1.65 1ug1A8 LEU 37 HG 0.03 0.02 -0.09 -0.04 1.64 1.56 1ug1A8 LEU 37 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1ug1A8 LEU 37 HD23 0.03 0.02 0.02 -0.04 0.89 0.91 1ug1A8 GLU 38 H 0.06 0.11 0.04 -0.55 8.60 8.28 1ug1A8 GLU 38 HA 0.09 0.21 -0.05 -0.75 4.29 3.79 1ug1A8 GLU 38 HB2 0.07 0.27 -0.07 -0.04 2.09 2.32 1ug1A8 GLU 38 HB3 0.08 -0.29 -0.05 -0.04 1.99 1.69 1ug1A8 GLU 38 HG2 0.05 -0.12 0.07 -0.04 2.34 2.30 1ug1A8 GLU 38 HG3 0.05 0.05 -0.17 -0.04 2.34 2.22 1ug1A8 GLY 39 H 0.05 -0.23 -0.72 -0.55 8.43 6.98 1ug1A8 GLY 39 HA2 0.06 0.22 0.66 -0.51 4.01 4.43 1ug1A8 GLY 39 HA3 0.04 -0.08 0.19 -0.51 4.01 3.66 1ug1A8 ASP 40 H 0.04 0.03 -0.06 -0.55 8.40 7.86 1ug1A8 ASP 40 HA 0.02 -0.03 0.40 -0.75 4.63 4.27 1ug1A8 ASP 40 HB2 0.02 0.14 0.29 -0.04 2.71 3.11 1ug1A8 ASP 40 HB3 -0.01 0.14 0.01 -0.04 2.70 2.80 1ug1A8 LEU 41 H -0.01 0.07 0.27 -0.55 8.37 8.15 1ug1A8 LEU 41 HA -0.01 0.16 1.01 -0.75 4.35 4.76 1ug1A8 LEU 41 HB2 -0.03 0.02 0.07 -0.04 1.64 1.65 1ug1A8 LEU 41 HB3 -0.12 -0.03 0.13 -0.04 1.64 1.59 1ug1A8 LEU 41 HG -0.69 -0.00 -0.02 -0.04 1.64 0.89 1ug1A8 LEU 41 HD13 -0.32 0.05 -0.12 -0.04 0.93 0.50 1ug1A8 LEU 41 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 1ug1A8 VAL 42 H -0.07 0.66 0.40 -0.55 8.24 8.68 1ug1A8 VAL 42 HA -0.16 0.23 0.85 -0.75 4.13 4.29 1ug1A8 VAL 42 HB -0.16 -0.17 0.02 -0.04 2.12 1.77 1ug1A8 VAL 42 HG13 -0.09 -0.02 -0.42 -0.04 0.97 0.40 1ug1A8 VAL 42 HG23 -0.03 -0.03 -0.23 -0.04 0.95 0.62 1ug1A8 GLY 43 H -0.50 0.09 0.24 -0.55 8.43 7.73 1ug1A8 GLY 43 HA2 -0.22 0.30 1.21 -0.51 4.01 4.79 1ug1A8 GLY 43 HA3 -1.04 0.03 0.38 -0.51 4.01 2.87 1ug1A8 VAL 44 H 0.07 0.28 0.13 -0.55 8.24 8.17 1ug1A8 VAL 44 HA -0.10 -0.09 0.34 -0.75 4.13 3.53 1ug1A8 VAL 44 HB 0.14 0.05 0.09 -0.04 2.12 2.35 1ug1A8 VAL 44 HG13 -0.25 -0.01 -0.27 -0.04 0.97 0.39 1ug1A8 VAL 44 HG23 -0.05 -0.02 -0.12 -0.04 0.95 0.73 1ug1A8 ILE 45 H -0.14 0.60 0.47 -0.55 8.25 8.64 1ug1A8 ILE 45 HA 0.03 0.22 0.99 -0.75 4.18 4.67 1ug1A8 ILE 45 HB -0.12 0.06 0.13 -0.04 1.89 1.92 1ug1A8 ILE 45 HG12 0.24 -0.00 0.00 -0.04 1.49 1.69 1ug1A8 ILE 45 HG13 -0.10 0.32 -0.08 -0.04 1.21 1.31 1ug1A8 ILE 45 HG23 -0.02 -0.04 -0.07 -0.04 0.93 0.76 1ug1A8 ILE 45 HD13 -0.03 -0.06 -0.21 -0.04 0.88 0.53 1ug1A8 LYS 46 H -0.16 0.27 0.38 -0.55 8.42 8.35 1ug1A8 LYS 46 HA -0.18 0.24 0.95 -0.75 4.32 4.57 1ug1A8 LYS 46 HB2 -0.09 -0.04 0.09 -0.04 1.87 1.79 1ug1A8 LYS 46 HB3 -0.06 0.03 0.09 -0.04 1.79 1.80 1ug1A8 LYS 46 HG2 -0.08 -0.02 0.12 -0.04 1.46 1.45 1ug1A8 LYS 46 HG3 -0.06 0.10 -0.10 -0.04 1.46 1.36 1ug1A8 LYS 46 HD2 0.01 0.03 0.02 -0.04 1.69 1.72 1ug1A8 LYS 46 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1ug1A8 LYS 46 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1ug1A8 LYS 46 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1ug1A8 LYS 47 H -0.35 0.22 0.11 -0.55 8.42 7.84 1ug1A8 LYS 47 HA -2.18 0.17 0.86 -0.75 4.32 2.42 1ug1A8 LYS 47 HB2 -0.55 0.01 0.11 -0.04 1.87 1.40 1ug1A8 LYS 47 HB3 -0.99 0.01 0.21 -0.04 1.79 0.98 1ug1A8 LYS 47 HG2 -2.94 0.02 -0.06 -0.04 1.46 -1.56 1ug1A8 LYS 47 HG3 -0.90 -0.02 -0.26 -0.04 1.46 0.23 1ug1A8 LYS 47 HD2 -0.42 0.01 -0.03 -0.04 1.69 1.22 1ug1A8 LYS 47 HD3 -0.63 -0.03 0.01 -0.04 1.68 0.99 1ug1A8 LYS 47 HE2 -0.14 0.02 -0.01 -0.04 2.99 2.82 1ug1A8 LYS 47 HE3 -0.65 -0.03 -0.04 -0.04 2.99 2.24 1ug1A8 LYS 48 H -0.07 0.12 -0.39 -0.55 8.42 7.53 1ug1A8 LYS 48 HA 0.24 0.16 0.57 -0.75 4.32 4.54 1ug1A8 LYS 48 HB2 0.01 -0.08 -0.28 -0.04 1.87 1.48 1ug1A8 LYS 48 HB3 0.06 0.03 -0.06 -0.04 1.79 1.79 1ug1A8 LYS 48 HG2 0.16 -0.08 0.07 -0.04 1.46 1.56 1ug1A8 LYS 48 HG3 0.10 0.13 0.06 -0.04 1.46 1.71 1ug1A8 LYS 48 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 1ug1A8 LYS 48 HD3 0.07 -0.10 -0.02 -0.04 1.68 1.59 1ug1A8 LYS 48 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.96 1ug1A8 LYS 48 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 1ug1A8 ASP 49 H 0.22 0.28 0.25 -0.55 8.40 8.61 1ug1A8 ASP 49 HA 0.38 0.17 0.55 -0.75 4.63 4.98 1ug1A8 ASP 49 HB2 0.08 0.05 0.01 -0.04 2.71 2.81 1ug1A8 ASP 49 HB3 0.26 0.17 0.08 -0.04 2.70 3.17 1ug1A8 PRO 50 HA 0.05 0.14 0.46 -0.51 4.44 4.58 1ug1A8 PRO 50 HB2 0.01 0.04 0.22 -0.04 2.28 2.50 1ug1A8 PRO 50 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 1ug1A8 PRO 50 HG2 -0.08 0.02 0.07 -0.04 2.03 2.00 1ug1A8 PRO 50 HG3 0.10 0.07 0.07 -0.04 2.03 2.23 1ug1A8 PRO 50 HD2 -0.13 0.06 0.07 -0.04 3.68 3.64 1ug1A8 PRO 50 HD3 0.32 0.16 0.18 -0.04 3.65 4.27 1ug1A8 MET 51 H 0.05 0.53 -0.09 -0.55 8.47 8.42 1ug1A8 MET 51 HA 0.01 0.11 0.45 -0.75 4.52 4.34 1ug1A8 MET 51 HB2 0.01 -0.15 -0.31 -0.04 2.15 1.66 1ug1A8 MET 51 HB3 0.01 0.03 -0.14 -0.04 2.03 1.89 1ug1A8 MET 51 HG2 -0.01 0.09 0.28 -0.04 2.63 2.95 1ug1A8 MET 51 HG3 -0.04 0.02 -0.20 -0.04 2.56 2.29 1ug1A8 MET 51 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1ug1A8 GLY 52 H 0.06 0.02 0.01 -0.55 8.43 7.97 1ug1A8 GLY 52 HA2 0.06 0.05 0.32 -0.51 4.01 3.93 1ug1A8 GLY 52 HA3 0.04 0.22 0.84 -0.51 4.01 4.60 1ug1A8 SER 53 H 0.11 0.19 0.18 -0.55 8.46 8.40 1ug1A8 SER 53 HA 0.07 0.16 0.72 -0.75 4.49 4.68 1ug1A8 SER 53 HB2 0.08 -0.07 0.08 -0.04 3.95 4.00 1ug1A8 SER 53 HB3 0.06 0.18 -0.16 -0.04 3.93 3.97 1ug1A8 GLN 54 H 0.09 0.20 0.17 -0.55 8.47 8.37 1ug1A8 GLN 54 HA 0.40 0.30 0.73 -0.75 4.36 5.04 1ug1A8 GLN 54 HB2 0.31 0.08 0.12 -0.04 2.15 2.61 1ug1A8 GLN 54 HB3 0.22 0.04 0.10 -0.04 2.02 2.35 1ug1A8 GLN 54 HG2 0.08 0.02 0.06 -0.04 2.40 2.51 1ug1A8 GLN 54 HG3 0.04 -0.12 0.06 -0.04 2.39 2.32 1ug1A8 GLN 54 HE21 -0.09 -0.03 -0.35 -0.04 6.97 6.46 1ug1A8 GLN 54 HE22 -0.04 0.03 -0.07 -0.04 7.69 7.56 1ug1A8 ASN 55 H 0.02 -0.02 -0.07 -0.55 8.53 7.91 1ug1A8 ASN 55 HA -0.22 0.12 0.41 -0.75 4.76 4.31 1ug1A8 ASN 55 HB2 -0.06 -0.03 0.11 -0.04 2.88 2.86 1ug1A8 ASN 55 HB3 -0.06 0.02 -0.10 -0.04 2.79 2.62 1ug1A8 ASN 55 HD21 -0.11 -0.01 0.03 -0.04 7.03 6.90 1ug1A8 ASN 55 HD22 -0.15 0.04 0.02 -0.04 7.74 7.60 1ug1A8 ARG 56 H 0.13 0.06 -0.42 -0.55 8.46 7.68 1ug1A8 ARG 56 HA 0.21 0.23 0.84 -0.75 4.34 4.87 1ug1A8 ARG 56 HB2 0.37 -0.07 -0.15 -0.04 1.90 2.00 1ug1A8 ARG 56 HB3 0.27 -0.03 -0.06 -0.04 1.80 1.94 1ug1A8 ARG 56 HG2 0.41 0.00 -0.29 -0.04 1.67 1.76 1ug1A8 ARG 56 HG3 0.05 0.11 -0.30 -0.04 1.67 1.49 1ug1A8 ARG 56 HD2 -0.20 0.05 -0.33 -0.04 3.22 2.70 1ug1A8 ARG 56 HD3 0.17 -0.03 -0.19 -0.04 3.22 3.13 1ug1A8 TRP 57 H 0.13 0.67 0.31 -0.55 7.97 8.53 1ug1A8 TRP 57 HA -0.01 0.14 0.85 -0.75 4.62 4.86 1ug1A8 TRP 57 HB2 -0.13 -0.05 0.00 -0.04 3.23 3.01 1ug1A8 TRP 57 HB3 -0.14 0.13 0.09 -0.04 3.23 3.27 1ug1A8 TRP 57 HD1 0.03 0.19 -0.42 -0.04 7.22 6.97 1ug1A8 TRP 57 HE1 0.01 0.04 0.07 -0.04 10.20 10.28 1ug1A8 TRP 57 HE3 -0.35 -0.02 -0.08 -0.04 7.59 7.10 1ug1A8 TRP 57 HZ2 -0.01 -0.03 0.04 -0.04 7.44 7.41 1ug1A8 TRP 57 HZ3 -0.33 0.04 -0.05 -0.04 7.13 6.75 1ug1A8 TRP 57 HH2 -0.02 0.00 -0.01 -0.04 7.19 7.13 1ug1A8 LEU 58 H -0.07 0.40 0.25 -0.55 8.37 8.41 1ug1A8 LEU 58 HA -0.67 0.29 1.01 -0.75 4.35 4.22 1ug1A8 LEU 58 HB2 -0.99 -0.02 0.00 -0.04 1.64 0.59 1ug1A8 LEU 58 HB3 -0.29 -0.11 0.23 -0.04 1.64 1.44 1ug1A8 LEU 58 HG -0.31 0.04 -0.20 -0.04 1.64 1.13 1ug1A8 LEU 58 HD13 -0.94 -0.00 -0.14 -0.04 0.93 -0.20 1ug1A8 LEU 58 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 1ug1A8 ILE 59 H -0.29 0.56 0.33 -0.55 8.25 8.30 1ug1A8 ILE 59 HA -0.19 0.21 0.85 -0.75 4.18 4.30 1ug1A8 ILE 59 HB -0.16 0.01 -0.14 -0.04 1.89 1.56 1ug1A8 ILE 59 HG12 -0.19 0.02 -0.25 -0.04 1.49 1.03 1ug1A8 ILE 59 HG13 -0.22 0.03 -0.08 -0.04 1.21 0.90 1ug1A8 ILE 59 HG23 -0.08 -0.01 -0.41 -0.04 0.93 0.39 1ug1A8 ILE 59 HD13 -0.19 -0.01 -0.44 -0.04 0.88 0.20 1ug1A8 ASP 60 H -0.28 0.18 0.13 -0.55 8.40 7.89 1ug1A8 ASP 60 HA -0.10 0.30 1.15 -0.75 4.63 5.22 1ug1A8 ASP 60 HB2 0.01 -0.08 0.11 -0.04 2.71 2.71 1ug1A8 ASP 60 HB3 -0.03 0.10 0.05 -0.04 2.70 2.79 1ug1A8 ASN 61 H -0.06 0.30 0.19 -0.55 8.53 8.41 1ug1A8 ASN 61 HA -0.07 0.37 0.85 -0.75 4.76 5.16 1ug1A8 ASN 61 HB2 -0.04 0.05 0.14 -0.04 2.88 2.99 1ug1A8 ASN 61 HB3 -0.07 0.03 -0.04 -0.04 2.79 2.66 1ug1A8 ASN 61 HD21 -0.02 0.15 -0.02 -0.04 7.03 7.10 1ug1A8 ASN 61 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 1ug1A8 GLY 62 H -0.02 0.10 -0.40 -0.55 8.43 7.57 1ug1A8 GLY 62 HA2 0.03 0.05 0.24 -0.51 4.01 3.82 1ug1A8 GLY 62 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 1ug1A8 VAL 63 H -0.00 -0.12 -0.30 -0.55 8.24 7.26 1ug1A8 VAL 63 HA 0.00 0.15 0.63 -0.75 4.13 4.17 1ug1A8 VAL 63 HB -0.01 -0.08 -0.07 -0.04 2.12 1.92 1ug1A8 VAL 63 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1ug1A8 VAL 63 HG23 -0.00 0.09 -0.22 -0.04 0.95 0.78 1ug1A8 THR 64 H -0.01 0.02 0.07 -0.55 8.28 7.81 1ug1A8 THR 64 HA 0.00 0.22 0.63 -0.75 4.39 4.48 1ug1A8 THR 64 HB 0.00 0.07 -0.24 -0.04 4.32 4.11 1ug1A8 THR 64 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.03 1ug1A8 LYS 65 H 0.00 0.24 0.15 -0.55 8.42 8.26 1ug1A8 LYS 65 HA -0.08 0.25 1.11 -0.75 4.32 4.85 1ug1A8 LYS 65 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 1ug1A8 LYS 65 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 1ug1A8 LYS 65 HG2 -0.06 0.06 -0.06 -0.04 1.46 1.35 1ug1A8 LYS 65 HG3 -0.02 -0.04 -0.33 -0.04 1.46 1.03 1ug1A8 LYS 65 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1ug1A8 LYS 65 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.59 1ug1A8 LYS 65 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1ug1A8 LYS 65 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 1ug1A8 GLY 66 H -0.15 0.52 0.30 -0.55 8.43 8.56 1ug1A8 GLY 66 HA2 0.06 0.51 0.99 -0.51 4.01 5.05 1ug1A8 GLY 66 HA3 -0.08 -0.08 0.27 -0.51 4.01 3.61 1ug1A8 PHE 67 H 0.16 0.28 0.12 -0.55 8.34 8.35 1ug1A8 PHE 67 HA -0.08 0.35 1.08 -0.75 4.62 5.22 1ug1A8 PHE 67 HB2 -0.05 -0.10 -0.08 -0.04 3.15 2.88 1ug1A8 PHE 67 HB3 -0.05 -0.03 -0.15 -0.04 3.06 2.79 1ug1A8 PHE 67 HD2 0.01 0.07 -0.25 -0.04 7.28 7.06 1ug1A8 PHE 67 HE2 0.02 0.01 -0.10 -0.04 7.38 7.27 1ug1A8 PHE 67 HZ 0.01 0.02 -0.04 -0.04 7.32 7.28 1ug1A8 VAL 68 H -0.12 0.61 0.27 -0.55 8.24 8.46 1ug1A8 VAL 68 HA -0.33 0.11 0.75 -0.75 4.13 3.90 1ug1A8 VAL 68 HB -0.47 -0.02 -0.01 -0.04 2.12 1.58 1ug1A8 VAL 68 HG13 -1.69 0.07 -0.29 -0.04 0.97 -0.98 1ug1A8 VAL 68 HG23 -0.27 0.02 -0.28 -0.04 0.95 0.38 1ug1A8 TYR 69 H 0.03 0.13 0.13 -0.55 8.29 8.03 1ug1A8 TYR 69 HA -0.08 0.44 0.99 -0.75 4.56 5.16 1ug1A8 TYR 69 HB2 0.36 -0.11 0.21 -0.04 3.06 3.48 1ug1A8 TYR 69 HB3 0.02 0.04 0.12 -0.04 2.98 3.13 1ug1A8 TYR 69 HD2 0.28 0.12 -0.22 -0.04 7.15 7.28 1ug1A8 TYR 69 HE2 0.10 0.00 -0.10 -0.04 6.85 6.81 1ug1A8 SER 70 H -0.31 0.39 0.22 -0.55 8.46 8.20 1ug1A8 SER 70 HA -0.22 0.05 0.21 -0.75 4.49 3.79 1ug1A8 SER 70 HB2 -0.38 0.08 -0.01 -0.04 3.95 3.60 1ug1A8 SER 70 HB3 -0.97 0.04 0.07 -0.04 3.93 3.03 1ug1A8 SER 71 H -0.02 -0.07 -0.67 -0.55 8.46 7.16 1ug1A8 SER 71 HA -0.06 0.13 0.41 -0.75 4.49 4.22 1ug1A8 SER 71 HB2 -0.05 -0.09 0.07 -0.04 3.95 3.84 1ug1A8 SER 71 HB3 -0.18 0.01 -0.04 -0.04 3.93 3.67 1ug1A8 PHE 72 H 0.30 0.28 0.03 -0.55 8.34 8.39 1ug1A8 PHE 72 HA 0.11 0.04 0.43 -0.75 4.62 4.45 1ug1A8 PHE 72 HB2 0.19 0.03 0.14 -0.04 3.15 3.48 1ug1A8 PHE 72 HB3 0.29 -0.03 0.04 -0.04 3.06 3.31 1ug1A8 PHE 72 HD2 0.30 -0.05 0.03 -0.04 7.28 7.52 1ug1A8 PHE 72 HE2 0.14 0.01 -0.03 -0.04 7.38 7.46 1ug1A8 PHE 72 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 1ug1A8 LEU 73 H 0.10 0.28 -0.88 -0.55 8.37 7.32 1ug1A8 LEU 73 HA 0.14 0.12 1.09 -0.75 4.35 4.95 1ug1A8 LEU 73 HB2 -0.01 -0.04 -0.10 -0.04 1.64 1.45 1ug1A8 LEU 73 HB3 0.15 0.04 -0.06 -0.04 1.64 1.72 1ug1A8 LEU 73 HG 0.02 -0.12 -0.50 -0.04 1.64 1.00 1ug1A8 LEU 73 HD13 -0.09 -0.03 -0.35 -0.04 0.93 0.42 1ug1A8 LEU 73 HD23 -0.01 0.05 -0.37 -0.04 0.89 0.52 1ug1A8 LYS 74 H 0.24 0.63 0.33 -0.55 8.42 9.07 1ug1A8 LYS 74 HA 0.22 0.23 0.87 -0.75 4.32 4.89 1ug1A8 LYS 74 HB2 0.09 0.06 -0.00 -0.04 1.87 1.97 1ug1A8 LYS 74 HB3 0.10 0.04 -0.15 -0.04 1.79 1.74 1ug1A8 LYS 74 HG2 0.10 0.05 -0.36 -0.04 1.46 1.21 1ug1A8 LYS 74 HG3 0.15 -0.13 -0.07 -0.04 1.46 1.38 1ug1A8 LYS 74 HD2 0.10 -0.08 -0.21 -0.04 1.69 1.46 1ug1A8 LYS 74 HD3 0.05 0.12 -0.32 -0.04 1.68 1.49 1ug1A8 LYS 74 HE2 0.04 -0.00 -0.09 -0.04 2.99 2.89 1ug1A8 LYS 74 HE3 0.05 0.08 -0.13 -0.04 2.99 2.95 1ug1A8 PRO 75 HA -0.83 0.13 0.72 -0.51 4.44 3.96 1ug1A8 PRO 75 HB2 -0.14 0.11 0.16 -0.04 2.28 2.38 1ug1A8 PRO 75 HB3 -0.21 -0.01 0.13 -0.04 2.02 1.89 1ug1A8 PRO 75 HG2 0.02 0.01 0.17 -0.04 2.03 2.19 1ug1A8 PRO 75 HG3 0.12 -0.01 0.11 -0.04 2.03 2.22 1ug1A8 PRO 75 HD2 0.08 0.08 0.20 -0.04 3.68 4.00 1ug1A8 PRO 75 HD3 0.20 0.16 0.23 -0.04 3.65 4.20 1ug1A8 TYR 76 H -0.13 0.37 0.39 -0.55 8.29 8.38 1ug1A8 TYR 76 HA -0.06 -0.01 0.24 -0.75 4.56 3.98 1ug1A8 TYR 76 HB2 -0.09 -0.05 -0.25 -0.04 3.06 2.63 1ug1A8 TYR 76 HB3 -0.12 0.08 -0.05 -0.04 2.98 2.86 1ug1A8 TYR 76 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.04 1ug1A8 TYR 76 HE2 -0.00 0.02 -0.06 -0.04 6.85 6.77 1ug1A8 ASN 77 H -1.17 0.10 -0.02 -0.55 8.53 6.89 1ug1A8 ASN 77 HA -0.08 0.16 0.58 -0.75 4.76 4.67 1ug1A8 ASN 77 HB2 -0.18 0.09 -0.22 -0.04 2.88 2.52 1ug1A8 ASN 77 HB3 -0.19 -0.06 0.20 -0.04 2.79 2.70 1ug1A8 ASN 77 HD21 -0.07 -0.11 -0.02 -0.04 7.03 6.79 1ug1A8 ASN 77 HD22 -0.04 -0.03 0.04 -0.04 7.74 7.67 1ug1A8 PRO 78 HA 0.06 0.07 0.54 -0.51 4.44 4.60 1ug1A8 PRO 78 HB2 0.09 0.12 0.11 -0.04 2.28 2.57 1ug1A8 PRO 78 HB3 0.25 -0.01 0.13 -0.04 2.02 2.35 1ug1A8 PRO 78 HG2 0.08 0.11 0.02 -0.04 2.03 2.19 1ug1A8 PRO 78 HG3 0.17 0.05 0.05 -0.04 2.03 2.26 1ug1A8 PRO 78 HD2 0.04 0.10 0.10 -0.04 3.68 3.87 1ug1A8 PRO 78 HD3 0.22 0.12 0.01 -0.04 3.65 3.95 1ug1A8 ARG 79 H -0.04 -0.09 -0.66 -0.55 8.46 7.12 1ug1A8 ARG 79 HA -0.02 -0.10 0.33 -0.75 4.34 3.79 1ug1A8 ARG 79 HB2 -0.03 -0.00 -0.12 -0.04 1.90 1.71 1ug1A8 ARG 79 HB3 -0.00 0.25 0.08 -0.04 1.80 2.08 1ug1A8 ARG 79 HG2 0.00 -0.04 -0.10 -0.04 1.67 1.50 1ug1A8 ARG 79 HG3 -0.01 -0.05 0.00 -0.04 1.67 1.57 1ug1A8 ARG 79 HD2 0.00 0.08 -0.03 -0.04 3.22 3.23 1ug1A8 ARG 79 HD3 0.01 -0.05 -0.11 -0.04 3.22 3.04 1ug1A8 ARG 80 H 0.01 0.00 0.08 -0.55 8.46 7.99 1ug1A8 ARG 80 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 1ug1A8 ARG 80 HB2 0.06 0.25 -0.11 -0.04 1.90 2.05 1ug1A8 ARG 80 HB3 0.08 -0.06 0.07 -0.04 1.80 1.84 1ug1A8 ARG 80 HG2 0.02 -0.09 -0.07 -0.04 1.67 1.48 1ug1A8 ARG 80 HG3 0.03 0.04 -0.12 -0.04 1.67 1.57 1ug1A8 ARG 80 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 1ug1A8 ARG 80 HD3 0.03 0.01 0.04 -0.04 3.22 3.25 1ug1A8 SER 81 H 0.06 0.18 0.12 -0.55 8.46 8.27 1ug1A8 SER 81 HA 0.08 0.17 0.62 -0.75 4.49 4.60 1ug1A8 SER 81 HB2 0.03 -0.12 -0.24 -0.04 3.95 3.58 1ug1A8 SER 81 HB3 0.03 0.04 -0.05 -0.04 3.93 3.91 1ug1A8 HIS 82 H 0.17 0.17 0.09 -0.55 8.41 8.30 1ug1A8 HIS 82 HA 0.00 0.15 0.77 -0.75 4.63 4.79 1ug1A8 HIS 82 HB2 0.00 0.05 0.06 -0.04 3.26 3.34 1ug1A8 HIS 82 HB3 0.00 0.02 0.10 -0.04 3.20 3.27 1ug1A8 HIS 82 HD2 0.00 -0.04 -0.22 -0.04 6.97 6.67 1ug1A8 HIS 82 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 1ug1A8 SER 83 H 0.04 0.08 0.13 -0.55 8.46 8.16 1ug1A8 SER 83 HA 0.01 0.06 0.41 -0.75 4.49 4.22 1ug1A8 SER 83 HB2 0.01 0.03 0.00 -0.04 3.95 3.95 1ug1A8 SER 83 HB3 -0.01 -0.02 0.13 -0.04 3.93 4.00 1ug1A8 ASP 84 H 0.02 0.18 0.24 -0.55 8.40 8.29 1ug1A8 ASP 84 HA 0.02 0.10 0.96 -0.75 4.63 4.96 1ug1A8 ASP 84 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 1ug1A8 ASP 84 HB3 0.03 0.00 0.07 -0.04 2.70 2.75 1ug1A8 ALA 85 H 0.01 0.09 0.13 -0.55 8.40 8.07 1ug1A8 ALA 85 HA 0.00 0.01 0.36 -0.75 4.34 3.95 1ug1A8 ALA 85 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 1ug1A8 SER 86 H -0.00 -0.01 0.12 -0.55 8.46 8.01 1ug1A8 SER 86 HA -0.01 -0.07 0.38 -0.75 4.49 4.04 1ug1A8 SER 86 HB2 -0.01 0.28 -0.01 -0.04 3.95 4.17 1ug1A8 SER 86 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 1ug1A8 SER 87 H -0.01 -0.03 0.11 -0.55 8.46 7.99 1ug1A8 SER 87 HA -0.00 0.15 0.46 -0.75 4.49 4.34 1ug1A8 SER 87 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 1ug1A8 SER 87 HB3 0.00 0.25 0.02 -0.04 3.93 4.16 1ug1A8 GLY 88 H -0.00 0.16 0.19 -0.55 8.43 8.23 1ug1A8 GLY 88 HA2 -0.01 0.10 0.51 -0.51 4.01 4.11 1ug1A8 GLY 88 HA3 -0.00 0.09 0.36 -0.51 4.01 3.95 1ug1A8 PRO 89 HA -0.01 0.09 0.54 -0.51 4.44 4.55 1ug1A8 PRO 89 HB2 -0.01 0.09 0.04 -0.04 2.28 2.37 1ug1A8 PRO 89 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1ug1A8 PRO 89 HG2 -0.01 0.03 -0.01 -0.04 2.03 2.01 1ug1A8 PRO 89 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1ug1A8 PRO 89 HD2 -0.01 0.12 0.18 -0.04 3.68 3.93 1ug1A8 PRO 89 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 1ug1A8 SER 90 H -0.00 0.15 0.17 -0.55 8.46 8.23 1ug1A8 SER 90 HA -0.00 0.19 0.98 -0.75 4.49 4.91 1ug1A8 SER 90 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 1ug1A8 SER 90 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 1ug1A8 SER 91 H -0.00 0.10 0.13 -0.55 8.46 8.14 1ug1A8 SER 91 HA -0.00 0.07 0.36 -0.75 4.49 4.17 1ug1A8 SER 91 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 1ug1A8 SER 91 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 1ug1A8 GLY 92 H -0.00 0.08 0.07 -0.55 8.43 8.04 1ug1A8 GLY 92 HA2 -0.00 0.17 0.43 -0.51 4.01 4.10 1ug1A8 GLY 92 HA3 -0.00 0.10 0.16 -0.51 4.01 3.76