============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 36 1.040 11.582 -9.479 -0.037 -99.200 -91.000 TRP6 36 1.020 11.470 -7.439 1.121 -99.200 -91.000 HIS 56 0.900 13.822 9.495 9.426 -99.200 -91.000 PHE 58 1.000 11.308 3.197 2.379 -99.200 -91.000 HIS 75 0.900 17.538 -1.289 -2.693 -99.200 -91.000 PHE 77 1.000 7.873 3.038 -2.174 -99.200 -91.000 PHE 84 1.000 1.613 -3.310 -8.349 -99.200 -91.000 HIS 85 0.900 4.847 3.675 -13.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ug2A11 GLY 1 HA2 0.00 -0.07 0.20 -0.51 4.01 3.63 1ug2A11 GLY 1 HA3 0.00 -0.05 0.15 -0.51 4.01 3.60 1ug2A11 PRO 2 HA 0.00 0.11 0.60 -0.51 4.44 4.64 1ug2A11 PRO 2 HB2 0.00 0.08 0.03 -0.04 2.28 2.35 1ug2A11 PRO 2 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1ug2A11 PRO 2 HG2 0.00 -0.04 0.11 -0.04 2.03 2.06 1ug2A11 PRO 2 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1ug2A11 PRO 2 HD2 0.00 0.01 0.18 -0.04 3.68 3.83 1ug2A11 PRO 2 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 1ug2A11 SER 3 H 0.00 0.01 0.03 -0.55 8.46 7.95 1ug2A11 SER 3 HA 0.00 -0.04 0.34 -0.75 4.49 4.04 1ug2A11 SER 3 HB2 0.00 0.11 -0.57 -0.04 3.95 3.45 1ug2A11 SER 3 HB3 0.00 0.03 0.00 -0.04 3.93 3.93 1ug2A11 GLY 4 H 0.00 0.25 0.22 -0.55 8.43 8.36 1ug2A11 GLY 4 HA2 0.00 0.13 0.43 -0.51 4.01 4.06 1ug2A11 GLY 4 HA3 0.00 0.03 0.34 -0.51 4.01 3.88 1ug2A11 SER 5 H 0.00 0.35 0.24 -0.55 8.46 8.50 1ug2A11 SER 5 HA 0.00 0.07 0.42 -0.75 4.49 4.23 1ug2A11 SER 5 HB2 0.00 0.04 -0.41 -0.04 3.95 3.55 1ug2A11 SER 5 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 1ug2A11 SER 6 H 0.00 0.34 0.25 -0.55 8.46 8.51 1ug2A11 SER 6 HA 0.00 0.08 0.47 -0.75 4.49 4.28 1ug2A11 SER 6 HB2 0.00 0.00 0.16 -0.04 3.95 4.07 1ug2A11 SER 6 HB3 0.00 0.15 0.01 -0.04 3.93 4.05 1ug2A11 GLY 7 H 0.00 0.14 0.11 -0.55 8.43 8.13 1ug2A11 GLY 7 HA2 0.00 0.20 0.84 -0.51 4.01 4.54 1ug2A11 GLY 7 HA3 0.00 0.01 0.39 -0.51 4.01 3.91 1ug2A11 ALA 8 H 0.00 0.34 0.26 -0.55 8.40 8.46 1ug2A11 ALA 8 HA 0.00 0.10 0.45 -0.75 4.34 4.14 1ug2A11 ALA 8 HB3 0.00 0.04 -0.02 -0.04 1.41 1.39 1ug2A11 GLY 9 H 0.00 0.20 0.15 -0.55 8.43 8.23 1ug2A11 GLY 9 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 1ug2A11 GLY 9 HA3 0.00 0.15 0.60 -0.51 4.01 4.25 1ug2A11 ALA 10 H 0.00 0.37 0.26 -0.55 8.40 8.49 1ug2A11 ALA 10 HA 0.00 0.10 0.44 -0.75 4.34 4.13 1ug2A11 ALA 10 HB3 0.00 -0.00 -0.09 -0.04 1.41 1.28 1ug2A11 LEU 11 H 0.00 0.07 0.07 -0.55 8.37 7.96 1ug2A11 LEU 11 HA 0.00 -0.00 0.10 -0.75 4.35 3.70 1ug2A11 LEU 11 HB2 0.00 0.05 -0.42 -0.04 1.64 1.23 1ug2A11 LEU 11 HB3 0.00 0.05 0.09 -0.04 1.64 1.73 1ug2A11 LEU 11 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 1ug2A11 LEU 11 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1ug2A11 LEU 11 HD23 0.00 0.01 0.06 -0.04 0.89 0.92 1ug2A11 PRO 12 HA 0.00 0.05 0.39 -0.51 4.44 4.37 1ug2A11 PRO 12 HB2 0.00 0.04 -0.00 -0.04 2.28 2.27 1ug2A11 PRO 12 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1ug2A11 PRO 12 HG2 0.00 0.03 0.03 -0.04 2.03 2.04 1ug2A11 PRO 12 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1ug2A11 PRO 12 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1ug2A11 PRO 12 HD3 0.00 0.14 0.30 -0.04 3.65 4.05 1ug2A11 LYS 13 H 0.00 0.26 0.15 -0.55 8.42 8.28 1ug2A11 LYS 13 HA 0.00 0.16 0.78 -0.75 4.32 4.51 1ug2A11 LYS 13 HB2 0.00 0.03 0.04 -0.04 1.87 1.91 1ug2A11 LYS 13 HB3 0.00 0.01 -0.13 -0.04 1.79 1.63 1ug2A11 LYS 13 HG2 0.00 -0.07 0.12 -0.04 1.46 1.46 1ug2A11 LYS 13 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1ug2A11 LYS 13 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1ug2A11 LYS 13 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1ug2A11 LYS 13 HE2 0.00 -0.00 0.02 -0.04 2.99 2.96 1ug2A11 LYS 13 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1ug2A11 ALA 14 H 0.00 0.25 0.06 -0.55 8.40 8.17 1ug2A11 ALA 14 HA 0.00 0.04 0.44 -0.75 4.34 4.07 1ug2A11 ALA 14 HB3 0.00 0.01 -0.12 -0.04 1.41 1.27 1ug2A11 SER 15 H 0.00 0.34 0.22 -0.55 8.46 8.48 1ug2A11 SER 15 HA 0.00 0.09 0.40 -0.75 4.49 4.23 1ug2A11 SER 15 HB2 0.00 0.10 -0.32 -0.04 3.95 3.70 1ug2A11 SER 15 HB3 0.00 -0.01 -0.12 -0.04 3.93 3.77 1ug2A11 GLU 16 H 0.00 0.19 0.02 -0.55 8.60 8.27 1ug2A11 GLU 16 HA 0.00 0.05 0.46 -0.75 4.29 4.05 1ug2A11 GLU 16 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 1ug2A11 GLU 16 HB3 0.00 0.23 0.08 -0.04 1.99 2.26 1ug2A11 GLU 16 HG2 0.00 -0.08 -0.01 -0.04 2.34 2.21 1ug2A11 GLU 16 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 1ug2A11 ALA 17 H 0.00 0.36 0.21 -0.55 8.40 8.43 1ug2A11 ALA 17 HA 0.00 0.09 0.43 -0.75 4.34 4.11 1ug2A11 ALA 17 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 1ug2A11 THR 18 H 0.01 0.21 0.19 -0.55 8.28 8.14 1ug2A11 THR 18 HA 0.00 0.21 0.98 -0.75 4.39 4.83 1ug2A11 THR 18 HB 0.01 0.04 0.03 -0.04 4.32 4.35 1ug2A11 THR 18 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 1ug2A11 VAL 19 H 0.01 0.35 0.20 -0.55 8.24 8.24 1ug2A11 VAL 19 HA 0.01 0.07 0.63 -0.75 4.13 4.08 1ug2A11 VAL 19 HB 0.01 0.06 -0.30 -0.04 2.12 1.84 1ug2A11 VAL 19 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 1ug2A11 VAL 19 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 1ug2A11 CYS 20 H 0.01 0.02 0.11 -0.55 8.50 8.08 1ug2A11 CYS 20 HA 0.00 0.25 0.93 -0.75 4.58 5.01 1ug2A11 CYS 20 HB2 0.01 -0.04 -0.08 -0.04 2.97 2.81 1ug2A11 CYS 20 HB3 0.01 -0.05 0.00 -0.04 2.97 2.89 1ug2A11 ALA 21 H 0.01 -0.00 0.14 -0.55 8.40 7.99 1ug2A11 ALA 21 HA 0.01 -0.01 0.42 -0.75 4.34 4.00 1ug2A11 ALA 21 HB3 0.01 0.06 -0.00 -0.04 1.41 1.44 1ug2A11 ASN 22 H 0.00 0.00 0.11 -0.55 8.53 8.10 1ug2A11 ASN 22 HA 0.00 0.17 0.64 -0.75 4.76 4.81 1ug2A11 ASN 22 HB2 0.00 -0.08 0.07 -0.04 2.88 2.84 1ug2A11 ASN 22 HB3 0.00 0.03 -0.06 -0.04 2.79 2.72 1ug2A11 ASN 22 HD21 0.00 -0.03 -0.12 -0.04 7.03 6.84 1ug2A11 ASN 22 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1ug2A11 ASN 23 H -0.00 0.05 0.11 -0.55 8.53 8.14 1ug2A11 ASN 23 HA -0.01 -0.00 0.38 -0.75 4.76 4.37 1ug2A11 ASN 23 HB2 -0.01 0.08 -0.42 -0.04 2.88 2.49 1ug2A11 ASN 23 HB3 -0.02 0.02 -0.00 -0.04 2.79 2.75 1ug2A11 ASN 23 HD21 -0.02 0.03 -0.00 -0.04 7.03 6.99 1ug2A11 ASN 23 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 1ug2A11 SER 24 H -0.02 0.27 0.20 -0.55 8.46 8.36 1ug2A11 SER 24 HA -0.02 0.12 0.41 -0.75 4.49 4.25 1ug2A11 SER 24 HB2 -0.01 -0.00 0.01 -0.04 3.95 3.90 1ug2A11 SER 24 HB3 -0.01 0.23 -0.14 -0.04 3.93 3.97 1ug2A11 LYS 25 H -0.02 0.26 0.13 -0.55 8.42 8.24 1ug2A11 LYS 25 HA -0.02 0.15 0.94 -0.75 4.32 4.64 1ug2A11 LYS 25 HB2 -0.05 -0.03 0.01 -0.04 1.87 1.76 1ug2A11 LYS 25 HB3 -0.03 0.08 0.01 -0.04 1.79 1.81 1ug2A11 LYS 25 HG2 -0.04 0.12 0.06 -0.04 1.46 1.56 1ug2A11 LYS 25 HG3 -0.08 -0.00 -0.07 -0.04 1.46 1.27 1ug2A11 LYS 25 HD2 -0.05 0.03 0.02 -0.04 1.69 1.64 1ug2A11 LYS 25 HD3 -0.02 0.02 0.07 -0.04 1.68 1.71 1ug2A11 LYS 25 HE2 -0.02 -0.04 0.08 -0.04 2.99 2.97 1ug2A11 LYS 25 HE3 -0.03 0.01 0.06 -0.04 2.99 2.99 1ug2A11 VAL 26 H -0.01 0.13 0.14 -0.55 8.24 7.95 1ug2A11 VAL 26 HA -0.00 0.09 0.41 -0.75 4.13 3.87 1ug2A11 VAL 26 HB -0.00 0.01 0.13 -0.04 2.12 2.22 1ug2A11 VAL 26 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 1ug2A11 VAL 26 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 1ug2A11 SER 27 H 0.01 0.13 0.10 -0.55 8.46 8.15 1ug2A11 SER 27 HA 0.01 0.01 0.39 -0.75 4.49 4.14 1ug2A11 SER 27 HB2 0.02 0.12 0.22 -0.04 3.95 4.27 1ug2A11 SER 27 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 1ug2A11 SER 28 H 0.01 0.68 -0.18 -0.55 8.46 8.43 1ug2A11 SER 28 HA 0.02 -0.04 0.29 -0.75 4.49 4.00 1ug2A11 SER 28 HB2 0.01 0.04 -0.08 -0.04 3.95 3.89 1ug2A11 SER 28 HB3 0.02 0.12 -0.28 -0.04 3.93 3.74 1ug2A11 THR 29 H 0.08 0.09 0.06 -0.55 8.28 7.95 1ug2A11 THR 29 HA 0.04 0.05 0.51 -0.75 4.39 4.24 1ug2A11 THR 29 HB 0.15 -0.04 0.12 -0.04 4.32 4.51 1ug2A11 THR 29 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 1ug2A11 GLY 30 H 0.03 0.11 0.19 -0.55 8.43 8.21 1ug2A11 GLY 30 HA2 0.04 0.12 0.62 -0.51 4.01 4.28 1ug2A11 GLY 30 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 1ug2A11 GLU 31 H 0.03 0.18 0.16 -0.55 8.60 8.43 1ug2A11 GLU 31 HA 0.01 0.21 0.91 -0.75 4.29 4.67 1ug2A11 GLU 31 HB2 0.03 -0.06 -0.03 -0.04 2.09 2.00 1ug2A11 GLU 31 HB3 0.03 0.03 -0.08 -0.04 1.99 1.94 1ug2A11 GLU 31 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.24 1ug2A11 GLU 31 HG3 -0.01 0.00 0.08 -0.04 2.34 2.38 1ug2A11 LYS 32 H 0.02 0.18 0.06 -0.55 8.42 8.11 1ug2A11 LYS 32 HA 0.02 0.18 0.82 -0.75 4.32 4.59 1ug2A11 LYS 32 HB2 0.01 0.04 -0.03 -0.04 1.87 1.85 1ug2A11 LYS 32 HB3 0.02 0.06 -0.08 -0.04 1.79 1.75 1ug2A11 LYS 32 HG2 0.02 -0.06 0.10 -0.04 1.46 1.47 1ug2A11 LYS 32 HG3 0.01 0.05 -0.05 -0.04 1.46 1.43 1ug2A11 LYS 32 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1ug2A11 LYS 32 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1ug2A11 LYS 32 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1ug2A11 LYS 32 HE3 0.01 0.04 -0.04 -0.04 2.99 2.95 1ug2A11 VAL 33 H 0.02 0.11 0.09 -0.55 8.24 7.91 1ug2A11 VAL 33 HA 0.03 0.00 0.32 -0.75 4.13 3.73 1ug2A11 VAL 33 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 1ug2A11 VAL 33 HG13 0.02 -0.01 0.12 -0.04 0.97 1.05 1ug2A11 VAL 33 HG23 0.02 0.00 -0.04 -0.04 0.95 0.89 1ug2A11 VAL 34 H 0.07 0.26 0.07 -0.55 8.24 8.08 1ug2A11 VAL 34 HA 0.05 0.16 0.77 -0.75 4.13 4.36 1ug2A11 VAL 34 HB 0.03 0.02 -0.22 -0.04 2.12 1.91 1ug2A11 VAL 34 HG13 0.06 0.00 0.11 -0.04 0.97 1.11 1ug2A11 VAL 34 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 1ug2A11 LEU 35 H 0.05 0.17 -0.16 -0.55 8.37 7.88 1ug2A11 LEU 35 HA 0.03 0.03 0.34 -0.75 4.35 3.99 1ug2A11 LEU 35 HB2 0.27 0.19 0.13 -0.04 1.64 2.19 1ug2A11 LEU 35 HB3 0.10 -0.02 0.03 -0.04 1.64 1.71 1ug2A11 LEU 35 HG 0.05 -0.00 -0.04 -0.04 1.64 1.61 1ug2A11 LEU 35 HD13 0.08 0.01 -0.28 -0.04 0.93 0.70 1ug2A11 LEU 35 HD23 0.07 0.00 -0.03 -0.04 0.89 0.89 1ug2A11 TRP 36 H 0.44 0.67 0.34 -0.55 7.97 8.87 1ug2A11 TRP 36 HA -0.01 0.00 0.49 -0.75 4.62 4.35 1ug2A11 TRP 36 HB2 -0.01 0.10 0.11 -0.04 3.23 3.39 1ug2A11 TRP 36 HB3 -0.01 -0.01 -0.07 -0.04 3.23 3.11 1ug2A11 TRP 36 HD1 -0.01 0.06 0.08 -0.04 7.22 7.30 1ug2A11 TRP 36 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.11 1ug2A11 TRP 36 HE3 -0.01 0.02 -0.14 -0.04 7.59 7.42 1ug2A11 TRP 36 HZ2 -0.03 -0.05 -0.10 -0.04 7.44 7.21 1ug2A11 TRP 36 HZ3 -0.02 0.03 -0.08 -0.04 7.13 7.02 1ug2A11 TRP 36 HH2 -0.05 -0.14 -0.19 -0.04 7.19 6.77 1ug2A11 THR 37 H 0.05 0.11 0.17 -0.55 8.28 8.05 1ug2A11 THR 37 HA 0.07 0.17 0.63 -0.75 4.39 4.50 1ug2A11 THR 37 HB 0.00 0.01 0.15 -0.04 4.32 4.44 1ug2A11 THR 37 HG23 0.03 -0.05 -0.05 -0.04 1.22 1.11 1ug2A11 ARG 38 H 0.06 0.22 0.09 -0.55 8.46 8.28 1ug2A11 ARG 38 HA 0.08 0.14 0.27 -0.75 4.34 4.08 1ug2A11 ARG 38 HB2 0.05 0.11 0.14 -0.04 1.90 2.16 1ug2A11 ARG 38 HB3 0.04 -0.10 0.14 -0.04 1.80 1.84 1ug2A11 ARG 38 HG2 0.04 0.06 -0.01 -0.04 1.67 1.72 1ug2A11 ARG 38 HG3 0.05 -0.05 -0.20 -0.04 1.67 1.44 1ug2A11 ARG 38 HD2 0.07 -0.01 -0.03 -0.04 3.22 3.21 1ug2A11 ARG 38 HD3 0.06 0.01 0.03 -0.04 3.22 3.28 1ug2A11 GLU 39 H 0.05 0.14 -0.11 -0.55 8.60 8.13 1ug2A11 GLU 39 HA 0.05 0.06 0.35 -0.75 4.29 4.00 1ug2A11 GLU 39 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 1ug2A11 GLU 39 HB3 0.03 0.10 -0.02 -0.04 1.99 2.06 1ug2A11 GLU 39 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 1ug2A11 GLU 39 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 1ug2A11 ALA 40 H 0.06 0.09 -0.19 -0.55 8.40 7.82 1ug2A11 ALA 40 HA 0.08 0.02 0.33 -0.75 4.34 4.01 1ug2A11 ALA 40 HB3 0.08 0.04 0.10 -0.04 1.41 1.59 1ug2A11 ASP 41 H 0.16 0.53 -0.33 -0.55 8.40 8.22 1ug2A11 ASP 41 HA 0.18 -0.02 0.41 -0.75 4.63 4.44 1ug2A11 ASP 41 HB2 0.10 0.09 0.09 -0.04 2.71 2.95 1ug2A11 ASP 41 HB3 0.08 -0.04 0.01 -0.04 2.70 2.70 1ug2A11 ARG 42 H 0.09 0.68 0.09 -0.55 8.46 8.76 1ug2A11 ARG 42 HA 0.08 0.03 0.44 -0.75 4.34 4.15 1ug2A11 ARG 42 HB2 0.06 -0.00 0.20 -0.04 1.90 2.11 1ug2A11 ARG 42 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 1ug2A11 ARG 42 HG2 0.07 0.16 -0.24 -0.04 1.67 1.61 1ug2A11 ARG 42 HG3 0.05 -0.06 -0.13 -0.04 1.67 1.49 1ug2A11 ARG 42 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 1ug2A11 ARG 42 HD3 0.06 0.01 -0.08 -0.04 3.22 3.18 1ug2A11 VAL 43 H 0.07 0.92 0.12 -0.55 8.24 8.80 1ug2A11 VAL 43 HA 0.06 -0.04 0.32 -0.75 4.13 3.72 1ug2A11 VAL 43 HB 0.08 0.12 0.03 -0.04 2.12 2.31 1ug2A11 VAL 43 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 1ug2A11 VAL 43 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 1ug2A11 ILE 44 H 0.12 0.39 -0.65 -0.55 8.25 7.56 1ug2A11 ILE 44 HA 0.11 -0.08 0.34 -0.75 4.18 3.80 1ug2A11 ILE 44 HB 0.13 0.36 0.17 -0.04 1.89 2.51 1ug2A11 ILE 44 HG12 0.11 -0.15 0.03 -0.04 1.49 1.44 1ug2A11 ILE 44 HG13 0.18 0.23 0.10 -0.04 1.21 1.68 1ug2A11 ILE 44 HG23 0.17 -0.02 -0.11 -0.04 0.93 0.94 1ug2A11 ILE 44 HD13 0.18 -0.02 -0.01 -0.04 0.88 0.99 1ug2A11 LEU 45 H 0.12 0.41 0.05 -0.55 8.37 8.42 1ug2A11 LEU 45 HA 0.16 -0.01 0.32 -0.75 4.35 4.07 1ug2A11 LEU 45 HB2 0.09 0.04 0.11 -0.04 1.64 1.83 1ug2A11 LEU 45 HB3 0.09 -0.02 0.03 -0.04 1.64 1.71 1ug2A11 LEU 45 HG 0.12 0.23 0.16 -0.04 1.64 2.11 1ug2A11 LEU 45 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.99 1ug2A11 LEU 45 HD23 0.17 -0.03 0.00 -0.04 0.89 0.99 1ug2A11 THR 46 H 0.08 0.88 -0.24 -0.55 8.28 8.45 1ug2A11 THR 46 HA 0.05 0.00 0.35 -0.75 4.39 4.04 1ug2A11 THR 46 HB 0.06 0.04 0.17 -0.04 4.32 4.55 1ug2A11 THR 46 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.14 1ug2A11 MET 47 H 0.06 0.86 0.14 -0.55 8.47 8.99 1ug2A11 MET 47 HA 0.04 -0.05 0.49 -0.75 4.52 4.24 1ug2A11 MET 47 HB2 0.07 0.07 0.13 -0.04 2.15 2.38 1ug2A11 MET 47 HB3 0.05 -0.07 0.02 -0.04 2.03 2.00 1ug2A11 MET 47 HG2 0.04 -0.03 0.04 -0.04 2.63 2.64 1ug2A11 MET 47 HG3 0.05 0.05 0.14 -0.04 2.56 2.76 1ug2A11 MET 47 HE3 0.03 0.01 -0.08 -0.04 2.10 2.02 1ug2A11 CYS 48 H 0.09 1.01 0.02 -0.55 8.50 9.07 1ug2A11 CYS 48 HA 0.03 0.09 -0.02 -0.75 4.58 3.93 1ug2A11 CYS 48 HB2 0.15 0.08 -0.07 -0.04 2.97 3.09 1ug2A11 CYS 48 HB3 0.08 -0.10 -0.06 -0.04 2.97 2.85 1ug2A11 GLN 49 H 0.06 0.31 -0.99 -0.55 8.47 7.31 1ug2A11 GLN 49 HA 0.05 0.04 0.71 -0.75 4.36 4.41 1ug2A11 GLN 49 HB2 0.06 -0.08 0.07 -0.04 2.15 2.16 1ug2A11 GLN 49 HB3 0.05 0.23 0.31 -0.04 2.02 2.56 1ug2A11 GLN 49 HG2 0.03 0.01 -0.30 -0.04 2.40 2.10 1ug2A11 GLN 49 HG3 0.03 -0.05 -0.04 -0.04 2.39 2.29 1ug2A11 GLN 49 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 1ug2A11 GLN 49 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59 1ug2A11 GLU 50 H 0.03 0.66 0.30 -0.55 8.60 9.04 1ug2A11 GLU 50 HA 0.02 0.02 0.43 -0.75 4.29 4.01 1ug2A11 GLU 50 HB2 0.03 0.08 0.18 -0.04 2.09 2.33 1ug2A11 GLU 50 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 1ug2A11 GLU 50 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1ug2A11 GLU 50 HG3 0.02 -0.00 0.06 -0.04 2.34 2.37 1ug2A11 GLN 51 H 0.02 0.27 0.19 -0.55 8.47 8.40 1ug2A11 GLN 51 HA 0.00 0.03 0.50 -0.75 4.36 4.14 1ug2A11 GLN 51 HB2 0.01 0.05 -0.03 -0.04 2.15 2.14 1ug2A11 GLN 51 HB3 0.00 -0.08 0.04 -0.04 2.02 1.95 1ug2A11 GLN 51 HG2 0.01 0.00 0.01 -0.04 2.40 2.38 1ug2A11 GLN 51 HG3 0.02 -0.07 0.11 -0.04 2.39 2.42 1ug2A11 GLN 51 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 1ug2A11 GLN 51 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 1ug2A11 GLY 52 H 0.01 0.28 -0.62 -0.55 8.43 7.55 1ug2A11 GLY 52 HA2 0.01 0.19 0.31 -0.51 4.01 4.01 1ug2A11 GLY 52 HA3 -0.02 0.08 0.70 -0.51 4.01 4.26 1ug2A11 ALA 53 H 0.00 0.17 0.18 -0.55 8.40 8.20 1ug2A11 ALA 53 HA -0.17 -0.01 0.61 -0.75 4.34 4.01 1ug2A11 ALA 53 HB3 -0.09 0.01 0.16 -0.04 1.41 1.45 1ug2A11 GLN 54 H -0.29 0.41 0.27 -0.55 8.47 8.31 1ug2A11 GLN 54 HA -0.27 0.32 0.97 -0.75 4.36 4.62 1ug2A11 GLN 54 HB2 -0.15 0.01 0.10 -0.04 2.15 2.07 1ug2A11 GLN 54 HB3 -0.13 0.14 -0.19 -0.04 2.02 1.79 1ug2A11 GLN 54 HG2 -0.24 -0.15 0.05 -0.04 2.40 2.02 1ug2A11 GLN 54 HG3 -0.10 -0.22 -0.07 -0.04 2.39 1.96 1ug2A11 GLN 54 HE21 -0.09 -0.09 -0.46 -0.04 6.97 6.29 1ug2A11 GLN 54 HE22 -0.05 0.69 -0.08 -0.04 7.69 8.22 1ug2A11 PRO 55 HA -1.17 0.10 0.55 -0.51 4.44 3.41 1ug2A11 PRO 55 HB2 -0.06 0.05 0.05 -0.04 2.28 2.28 1ug2A11 PRO 55 HB3 -0.06 0.06 0.11 -0.04 2.02 2.09 1ug2A11 PRO 55 HG2 -0.05 0.06 0.05 -0.04 2.03 2.05 1ug2A11 PRO 55 HG3 -0.06 0.09 0.08 -0.04 2.03 2.11 1ug2A11 PRO 55 HD2 -0.15 0.11 0.22 -0.04 3.68 3.81 1ug2A11 PRO 55 HD3 -0.19 0.25 0.24 -0.04 3.65 3.91 1ug2A11 HIS 56 H -0.17 0.11 -0.35 -0.55 8.41 7.46 1ug2A11 HIS 56 HA -0.10 0.19 0.66 -0.75 4.63 4.62 1ug2A11 HIS 56 HB2 -0.12 -0.00 0.05 -0.04 3.26 3.15 1ug2A11 HIS 56 HB3 -0.09 0.07 -0.06 -0.04 3.20 3.07 1ug2A11 HIS 56 HD2 -0.04 0.01 0.01 -0.04 6.97 6.91 1ug2A11 HIS 56 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 1ug2A11 THR 57 H -0.30 0.22 -0.30 -0.55 8.28 7.35 1ug2A11 THR 57 HA -0.01 0.17 0.65 -0.75 4.39 4.44 1ug2A11 THR 57 HB -0.16 0.14 0.18 -0.04 4.32 4.44 1ug2A11 THR 57 HG23 0.05 -0.03 -0.10 -0.04 1.22 1.09 1ug2A11 PHE 58 H -0.32 0.35 -0.02 -0.55 8.34 7.80 1ug2A11 PHE 58 HA 0.00 -0.01 0.32 -0.75 4.62 4.17 1ug2A11 PHE 58 HB2 -0.02 0.17 0.05 -0.04 3.15 3.31 1ug2A11 PHE 58 HB3 0.02 -0.06 0.13 -0.04 3.06 3.11 1ug2A11 PHE 58 HD2 -0.03 0.00 0.05 -0.04 7.28 7.26 1ug2A11 PHE 58 HE2 -0.24 0.01 -0.04 -0.04 7.38 7.07 1ug2A11 PHE 58 HZ -0.62 0.05 -0.17 -0.04 7.32 6.53 1ug2A11 SER 59 H 0.02 0.15 -1.08 -0.55 8.46 7.01 1ug2A11 SER 59 HA 0.03 0.01 0.34 -0.75 4.49 4.11 1ug2A11 SER 59 HB2 -0.11 0.01 0.02 -0.04 3.95 3.84 1ug2A11 SER 59 HB3 -0.09 0.22 -0.01 -0.04 3.93 4.01 1ug2A11 VAL 60 H 0.04 0.78 -0.08 -0.55 8.24 8.43 1ug2A11 VAL 60 HA 0.01 0.14 0.63 -0.75 4.13 4.15 1ug2A11 VAL 60 HB 0.02 0.05 0.15 -0.04 2.12 2.29 1ug2A11 VAL 60 HG13 0.04 0.02 -0.06 -0.04 0.97 0.92 1ug2A11 VAL 60 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 1ug2A11 ILE 61 H 0.09 0.38 -0.04 -0.55 8.25 8.13 1ug2A11 ILE 61 HA 0.06 0.05 0.30 -0.75 4.18 3.83 1ug2A11 ILE 61 HB 0.14 -0.02 0.07 -0.04 1.89 2.03 1ug2A11 ILE 61 HG12 0.10 0.05 -0.12 -0.04 1.49 1.48 1ug2A11 ILE 61 HG13 0.09 -0.01 -0.05 -0.04 1.21 1.21 1ug2A11 ILE 61 HG23 0.11 -0.00 -0.14 -0.04 0.93 0.85 1ug2A11 ILE 61 HD13 0.21 -0.01 -0.23 -0.04 0.88 0.82 1ug2A11 SER 62 H 0.08 0.65 -0.26 -0.55 8.46 8.38 1ug2A11 SER 62 HA 0.02 -0.11 0.13 -0.75 4.49 3.77 1ug2A11 SER 62 HB2 0.05 -0.06 -0.68 -0.04 3.95 3.21 1ug2A11 SER 62 HB3 0.03 0.17 -0.15 -0.04 3.93 3.94 1ug2A11 GLN 63 H 0.01 0.25 -0.59 -0.55 8.47 7.60 1ug2A11 GLN 63 HA -0.02 0.08 0.35 -0.75 4.36 4.01 1ug2A11 GLN 63 HB2 0.00 0.11 0.16 -0.04 2.15 2.38 1ug2A11 GLN 63 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.94 1ug2A11 GLN 63 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 1ug2A11 GLN 63 HG3 -0.00 0.24 0.09 -0.04 2.39 2.68 1ug2A11 GLN 63 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 1ug2A11 GLN 63 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 1ug2A11 GLN 64 H 0.01 0.71 0.04 -0.55 8.47 8.68 1ug2A11 GLN 64 HA -0.00 0.01 0.32 -0.75 4.36 3.94 1ug2A11 GLN 64 HB2 0.03 -0.02 0.12 -0.04 2.15 2.23 1ug2A11 GLN 64 HB3 0.02 -0.07 -0.05 -0.04 2.02 1.87 1ug2A11 GLN 64 HG2 0.02 0.07 -0.05 -0.04 2.40 2.40 1ug2A11 GLN 64 HG3 0.02 -0.08 -0.06 -0.04 2.39 2.24 1ug2A11 GLN 64 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 1ug2A11 GLN 64 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 1ug2A11 LEU 65 H -0.01 0.82 -0.28 -0.55 8.37 8.35 1ug2A11 LEU 65 HA -0.05 -0.07 0.38 -0.75 4.35 3.86 1ug2A11 LEU 65 HB2 -0.11 0.10 0.13 -0.04 1.64 1.72 1ug2A11 LEU 65 HB3 -0.21 -0.11 0.05 -0.04 1.64 1.32 1ug2A11 LEU 65 HG 0.01 0.05 -0.36 -0.04 1.64 1.30 1ug2A11 LEU 65 HD13 -0.06 -0.05 -0.03 -0.04 0.93 0.75 1ug2A11 LEU 65 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 1ug2A11 GLY 66 H -0.06 0.37 -0.25 -0.55 8.43 7.94 1ug2A11 GLY 66 HA2 -0.05 0.11 0.34 -0.51 4.01 3.90 1ug2A11 GLY 66 HA3 -0.07 0.06 0.73 -0.51 4.01 4.21 1ug2A11 ASN 67 H -0.12 0.01 0.04 -0.55 8.53 7.92 1ug2A11 ASN 67 HA -0.06 0.26 0.88 -0.75 4.76 5.09 1ug2A11 ASN 67 HB2 -0.06 -0.01 0.19 -0.04 2.88 2.96 1ug2A11 ASN 67 HB3 -0.06 0.06 -0.03 -0.04 2.79 2.72 1ug2A11 ASN 67 HD21 -0.07 0.02 -0.01 -0.04 7.03 6.93 1ug2A11 ASN 67 HD22 -0.09 -0.02 -0.04 -0.04 7.74 7.55 1ug2A11 LYS 68 H -0.13 0.02 0.09 -0.55 8.42 7.84 1ug2A11 LYS 68 HA -0.17 0.07 0.42 -0.75 4.32 3.89 1ug2A11 LYS 68 HB2 -0.27 -0.02 0.14 -0.04 1.87 1.68 1ug2A11 LYS 68 HB3 -0.09 0.03 0.13 -0.04 1.79 1.81 1ug2A11 LYS 68 HG2 -0.08 -0.01 0.07 -0.04 1.46 1.39 1ug2A11 LYS 68 HG3 -0.14 -0.08 0.17 -0.04 1.46 1.38 1ug2A11 LYS 68 HD2 -0.85 0.01 0.00 -0.04 1.69 0.81 1ug2A11 LYS 68 HD3 -2.83 0.01 -0.02 -0.04 1.68 -1.20 1ug2A11 LYS 68 HE2 -1.11 0.01 -0.04 -0.04 2.99 1.81 1ug2A11 LYS 68 HE3 -0.32 -0.00 -0.00 -0.04 2.99 2.63 1ug2A11 THR 69 H 0.01 0.08 0.24 -0.55 8.28 8.06 1ug2A11 THR 69 HA -0.00 0.36 0.79 -0.75 4.39 4.78 1ug2A11 THR 69 HB -0.01 -0.11 0.14 -0.04 4.32 4.30 1ug2A11 THR 69 HG23 -0.02 0.14 -0.09 -0.04 1.22 1.21 1ug2A11 PRO 70 HA 0.12 0.16 0.43 -0.51 4.44 4.63 1ug2A11 PRO 70 HB2 0.08 0.08 -0.07 -0.04 2.28 2.33 1ug2A11 PRO 70 HB3 0.07 0.05 -0.19 -0.04 2.02 1.90 1ug2A11 PRO 70 HG2 0.02 0.06 0.03 -0.04 2.03 2.11 1ug2A11 PRO 70 HG3 0.01 0.13 0.05 -0.04 2.03 2.18 1ug2A11 PRO 70 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1ug2A11 PRO 70 HD3 0.01 0.27 0.20 -0.04 3.65 4.09 1ug2A11 VAL 71 H 0.01 0.08 -0.21 -0.55 8.24 7.57 1ug2A11 VAL 71 HA 0.05 0.22 0.67 -0.75 4.13 4.31 1ug2A11 VAL 71 HB -0.00 0.05 0.04 -0.04 2.12 2.17 1ug2A11 VAL 71 HG13 -0.09 0.01 -0.02 -0.04 0.97 0.83 1ug2A11 VAL 71 HG23 -0.10 0.03 -0.02 -0.04 0.95 0.82 1ug2A11 GLU 72 H -0.03 0.01 -0.14 -0.55 8.60 7.89 1ug2A11 GLU 72 HA -0.22 0.17 0.48 -0.75 4.29 3.97 1ug2A11 GLU 72 HB2 0.14 -0.10 0.19 -0.04 2.09 2.27 1ug2A11 GLU 72 HB3 0.47 0.06 -0.02 -0.04 1.99 2.47 1ug2A11 GLU 72 HG2 -0.08 -0.03 -0.02 -0.04 2.34 2.17 1ug2A11 GLU 72 HG3 0.06 0.06 0.02 -0.04 2.34 2.44 1ug2A11 VAL 73 H 0.12 0.55 0.02 -0.55 8.24 8.38 1ug2A11 VAL 73 HA 0.27 0.05 0.32 -0.75 4.13 4.02 1ug2A11 VAL 73 HB -0.06 0.03 0.10 -0.04 2.12 2.14 1ug2A11 VAL 73 HG13 -0.08 -0.01 -0.05 -0.04 0.97 0.79 1ug2A11 VAL 73 HG23 0.14 -0.03 0.03 -0.04 0.95 1.06 1ug2A11 SER 74 H -0.17 0.19 -0.74 -0.55 8.46 7.19 1ug2A11 SER 74 HA -0.69 0.03 0.43 -0.75 4.49 3.51 1ug2A11 SER 74 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 1ug2A11 SER 74 HB3 0.19 0.20 0.09 -0.04 3.93 4.38 1ug2A11 HIS 75 H 0.19 0.33 -0.04 -0.55 8.41 8.35 1ug2A11 HIS 75 HA -0.07 0.03 0.39 -0.75 4.63 4.23 1ug2A11 HIS 75 HB2 -0.05 0.03 0.20 -0.04 3.26 3.40 1ug2A11 HIS 75 HB3 -0.08 -0.02 0.07 -0.04 3.20 3.13 1ug2A11 HIS 75 HD2 -0.00 -0.01 -0.00 -0.04 6.97 6.91 1ug2A11 HIS 75 HE1 0.04 -0.04 0.02 -0.04 7.75 7.72 1ug2A11 ARG 76 H -0.17 0.43 -0.51 -0.55 8.46 7.65 1ug2A11 ARG 76 HA -0.44 0.11 0.59 -0.75 4.34 3.84 1ug2A11 ARG 76 HB2 -1.33 -0.05 -0.03 -0.04 1.90 0.45 1ug2A11 ARG 76 HB3 -0.43 0.14 0.09 -0.04 1.80 1.55 1ug2A11 ARG 76 HG2 -0.76 -0.02 -0.06 -0.04 1.67 0.78 1ug2A11 ARG 76 HG3 -0.44 -0.02 -0.05 -0.04 1.67 1.12 1ug2A11 ARG 76 HD2 -0.92 0.03 0.03 -0.04 3.22 2.32 1ug2A11 ARG 76 HD3 -2.70 -0.04 -0.03 -0.04 3.22 0.41 1ug2A11 PHE 77 H -0.06 0.52 0.08 -0.55 8.34 8.32 1ug2A11 PHE 77 HA -0.11 0.03 0.50 -0.75 4.62 4.29 1ug2A11 PHE 77 HB2 -0.19 -0.03 0.11 -0.04 3.15 3.00 1ug2A11 PHE 77 HB3 -0.31 0.05 0.30 -0.04 3.06 3.05 1ug2A11 PHE 77 HD2 0.03 -0.00 -0.04 -0.04 7.28 7.22 1ug2A11 PHE 77 HE2 0.09 0.02 -0.05 -0.04 7.38 7.40 1ug2A11 PHE 77 HZ 0.07 0.04 -0.01 -0.04 7.32 7.39 1ug2A11 ARG 78 H 0.02 0.88 0.05 -0.55 8.46 8.86 1ug2A11 ARG 78 HA -0.44 0.05 0.37 -0.75 4.34 3.57 1ug2A11 ARG 78 HB2 -0.08 -0.02 0.05 -0.04 1.90 1.81 1ug2A11 ARG 78 HB3 0.07 -0.01 0.07 -0.04 1.80 1.89 1ug2A11 ARG 78 HG2 -0.11 -0.08 -0.05 -0.04 1.67 1.39 1ug2A11 ARG 78 HG3 -0.13 0.09 -0.08 -0.04 1.67 1.51 1ug2A11 ARG 78 HD2 -0.14 0.02 -0.31 -0.04 3.22 2.75 1ug2A11 ARG 78 HD3 -0.12 -0.03 -0.12 -0.04 3.22 2.91 1ug2A11 GLU 79 H -0.20 0.13 -0.77 -0.55 8.60 7.22 1ug2A11 GLU 79 HA -0.18 0.10 0.56 -0.75 4.29 4.02 1ug2A11 GLU 79 HB2 -0.24 0.07 0.27 -0.04 2.09 2.14 1ug2A11 GLU 79 HB3 -0.22 -0.07 0.03 -0.04 1.99 1.69 1ug2A11 GLU 79 HG2 -0.15 -0.05 0.04 -0.04 2.34 2.14 1ug2A11 GLU 79 HG3 -0.16 -0.02 0.09 -0.04 2.34 2.21 1ug2A11 LEU 80 H -0.24 0.61 0.01 -0.55 8.37 8.20 1ug2A11 LEU 80 HA -0.36 0.01 0.43 -0.75 4.35 3.68 1ug2A11 LEU 80 HB2 -0.13 0.09 0.26 -0.04 1.64 1.82 1ug2A11 LEU 80 HB3 0.01 -0.03 0.04 -0.04 1.64 1.61 1ug2A11 LEU 80 HG -0.20 0.16 0.14 -0.04 1.64 1.70 1ug2A11 LEU 80 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.85 1ug2A11 LEU 80 HD23 -0.15 -0.02 0.02 -0.04 0.89 0.70 1ug2A11 MET 81 H -0.29 0.49 -0.13 -0.55 8.47 8.00 1ug2A11 MET 81 HA 0.12 0.01 0.33 -0.75 4.52 4.23 1ug2A11 MET 81 HB2 -0.37 0.09 -0.02 -0.04 2.15 1.81 1ug2A11 MET 81 HB3 -0.26 -0.03 0.08 -0.04 2.03 1.79 1ug2A11 MET 81 HG2 -0.63 0.28 0.12 -0.04 2.63 2.36 1ug2A11 MET 81 HG3 -0.52 -0.04 0.01 -0.04 2.56 1.97 1ug2A11 MET 81 HE3 0.17 0.03 -0.26 -0.04 2.10 2.00 1ug2A11 GLN 82 H -0.20 0.18 -1.16 -0.55 8.47 6.74 1ug2A11 GLN 82 HA -0.10 0.05 0.65 -0.75 4.36 4.20 1ug2A11 GLN 82 HB2 -0.16 0.23 0.28 -0.04 2.15 2.47 1ug2A11 GLN 82 HB3 -0.13 0.01 0.17 -0.04 2.02 2.03 1ug2A11 GLN 82 HG2 -0.06 0.01 0.01 -0.04 2.40 2.32 1ug2A11 GLN 82 HG3 -0.07 -0.05 0.07 -0.04 2.39 2.30 1ug2A11 GLN 82 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.88 1ug2A11 GLN 82 HE22 -0.06 -0.06 -0.01 -0.04 7.69 7.52 1ug2A11 LEU 83 H -0.23 0.60 0.17 -0.55 8.37 8.35 1ug2A11 LEU 83 HA -0.13 0.07 0.28 -0.75 4.35 3.82 1ug2A11 LEU 83 HB2 -0.59 0.00 0.17 -0.04 1.64 1.19 1ug2A11 LEU 83 HB3 -0.27 -0.02 -0.00 -0.04 1.64 1.31 1ug2A11 LEU 83 HG -0.22 0.10 0.10 -0.04 1.64 1.58 1ug2A11 LEU 83 HD13 -0.29 -0.03 -0.05 -0.04 0.93 0.52 1ug2A11 LEU 83 HD23 -0.14 -0.01 0.03 -0.04 0.89 0.73 1ug2A11 PHE 84 H -0.49 0.34 -0.14 -0.55 8.34 7.49 1ug2A11 PHE 84 HA 0.00 -0.02 0.25 -0.75 4.62 4.09 1ug2A11 PHE 84 HB2 0.00 0.02 -0.01 -0.04 3.15 3.12 1ug2A11 PHE 84 HB3 0.02 -0.03 -0.06 -0.04 3.06 2.95 1ug2A11 PHE 84 HD2 -0.04 -0.02 -0.09 -0.04 7.28 7.10 1ug2A11 PHE 84 HE2 -0.03 -0.05 -0.06 -0.04 7.38 7.20 1ug2A11 PHE 84 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 1ug2A11 HIS 85 H 0.24 0.19 -0.44 -0.55 8.41 7.86 1ug2A11 HIS 85 HA 0.04 -0.09 0.36 -0.75 4.63 4.18 1ug2A11 HIS 85 HB2 -0.00 0.23 0.31 -0.04 3.26 3.76 1ug2A11 HIS 85 HB3 -0.01 -0.06 0.09 -0.04 3.20 3.17 1ug2A11 HIS 85 HD2 0.03 -0.05 0.03 -0.04 6.97 6.93 1ug2A11 HIS 85 HE1 -0.00 -0.06 0.02 -0.04 7.75 7.66 1ug2A11 THR 86 H 0.08 0.71 -0.02 -0.55 8.28 8.50 1ug2A11 THR 86 HA 0.01 0.07 0.76 -0.75 4.39 4.48 1ug2A11 THR 86 HB 0.02 -0.05 0.05 -0.04 4.32 4.30 1ug2A11 THR 86 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 1ug2A11 ALA 87 H 0.00 0.22 0.16 -0.55 8.40 8.23 1ug2A11 ALA 87 HA -0.03 0.07 0.88 -0.75 4.34 4.50 1ug2A11 ALA 87 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.35 1ug2A11 CYS 88 H -0.03 0.12 0.13 -0.55 8.50 8.18 1ug2A11 CYS 88 HA -0.01 0.11 0.67 -0.75 4.58 4.60 1ug2A11 CYS 88 HB2 -0.02 0.01 0.10 -0.04 2.97 3.01 1ug2A11 CYS 88 HB3 -0.02 0.07 -0.02 -0.04 2.97 2.97 1ug2A11 GLU 89 H -0.01 0.05 0.15 -0.55 8.60 8.24 1ug2A11 GLU 89 HA -0.01 0.13 0.39 -0.75 4.29 4.05 1ug2A11 GLU 89 HB2 -0.00 -0.01 0.17 -0.04 2.09 2.20 1ug2A11 GLU 89 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.99 1ug2A11 GLU 89 HG2 -0.00 0.05 0.04 -0.04 2.34 2.38 1ug2A11 GLU 89 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 1ug2A11 SER 90 H -0.01 -0.03 0.02 -0.55 8.46 7.89 1ug2A11 SER 90 HA -0.01 0.01 0.35 -0.75 4.49 4.09 1ug2A11 SER 90 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.91 1ug2A11 SER 90 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 1ug2A11 GLY 91 H -0.01 0.15 0.21 -0.55 8.43 8.24 1ug2A11 GLY 91 HA2 -0.02 0.08 0.60 -0.51 4.01 4.16 1ug2A11 GLY 91 HA3 -0.02 0.11 0.35 -0.51 4.01 3.94 1ug2A11 PRO 92 HA -0.00 0.12 0.52 -0.51 4.44 4.57 1ug2A11 PRO 92 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 1ug2A11 PRO 92 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1ug2A11 PRO 92 HG2 -0.01 -0.00 0.01 -0.04 2.03 1.99 1ug2A11 PRO 92 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1ug2A11 PRO 92 HD2 -0.02 0.13 0.18 -0.04 3.68 3.94 1ug2A11 PRO 92 HD3 -0.02 0.14 0.20 -0.04 3.65 3.93 1ug2A11 SER 93 H 0.00 0.34 0.15 -0.55 8.46 8.41 1ug2A11 SER 93 HA 0.00 0.01 0.33 -0.75 4.49 4.08 1ug2A11 SER 93 HB2 0.00 0.27 -0.22 -0.04 3.95 3.96 1ug2A11 SER 93 HB3 0.00 0.01 -0.13 -0.04 3.93 3.77 1ug2A11 SER 94 H 0.00 0.11 0.09 -0.55 8.46 8.12 1ug2A11 SER 94 HA 0.01 -0.05 0.40 -0.75 4.49 4.09 1ug2A11 SER 94 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 1ug2A11 SER 94 HB3 0.00 0.00 0.04 -0.04 3.93 3.94 1ug2A11 GLY 95 H 0.01 0.05 -0.03 -0.55 8.43 7.91 1ug2A11 GLY 95 HA2 0.01 0.30 0.72 -0.51 4.01 4.52 1ug2A11 GLY 95 HA3 0.01 0.11 0.11 -0.51 4.01 3.73