============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 10 0.840 15.662 -8.302 6.796 -99.200 -91.000 TRP 36 1.040 -5.651 8.686 -0.925 -99.200 -91.000 TRP6 36 1.020 -7.629 8.091 -2.140 -99.200 -91.000 TYR 49 0.840 -1.722 6.183 -4.635 -99.200 -91.000 PHE 54 1.000 -14.411 -7.808 6.154 -99.200 -91.000 TRP 62 1.040 -9.687 -6.797 3.397 -99.200 -91.000 TRP6 62 1.020 -10.235 -4.490 3.720 -99.200 -91.000 HIS 68 0.900 -2.870 0.329 -12.380 -99.200 -91.000 TYR 74 0.840 -12.304 5.731 -7.491 -99.200 -91.000 TYR 85 0.840 -19.854 -1.931 0.760 -99.200 -91.000 PHE 87 1.000 -15.011 2.196 1.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uemA9 GLY 1 HA2 0.05 -0.10 0.18 -0.51 4.01 3.63 1uemA9 GLY 1 HA3 0.02 -0.01 0.10 -0.51 4.01 3.61 1uemA9 SER 2 H 0.07 0.07 0.05 -0.55 8.46 8.11 1uemA9 SER 2 HA 0.03 0.10 0.60 -0.75 4.49 4.46 1uemA9 SER 2 HB2 0.08 -0.03 0.18 -0.04 3.95 4.13 1uemA9 SER 2 HB3 0.04 -0.00 0.04 -0.04 3.93 3.97 1uemA9 SER 3 H -0.00 0.41 0.25 -0.55 8.46 8.57 1uemA9 SER 3 HA -0.03 0.01 0.06 -0.75 4.49 3.77 1uemA9 SER 3 HB2 -0.03 -0.07 0.17 -0.04 3.95 3.98 1uemA9 SER 3 HB3 -0.03 0.12 0.18 -0.04 3.93 4.16 1uemA9 GLY 4 H -0.03 0.10 0.10 -0.55 8.43 8.05 1uemA9 GLY 4 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.82 1uemA9 GLY 4 HA3 -0.03 0.06 0.31 -0.51 4.01 3.84 1uemA9 SER 5 H -0.02 0.07 0.14 -0.55 8.46 8.11 1uemA9 SER 5 HA -0.02 0.11 0.49 -0.75 4.49 4.31 1uemA9 SER 5 HB2 -0.01 0.21 -0.15 -0.04 3.95 3.96 1uemA9 SER 5 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.85 1uemA9 SER 6 H -0.01 0.06 0.17 -0.55 8.46 8.14 1uemA9 SER 6 HA -0.00 0.01 0.30 -0.75 4.49 4.05 1uemA9 SER 6 HB2 -0.00 0.01 0.07 -0.04 3.95 3.98 1uemA9 SER 6 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1uemA9 GLY 7 H 0.00 0.04 0.14 -0.55 8.43 8.06 1uemA9 GLY 7 HA2 0.00 -0.03 0.35 -0.51 4.01 3.83 1uemA9 GLY 7 HA3 -0.00 0.08 0.39 -0.51 4.01 3.97 1uemA9 LYS 8 H 0.01 0.02 0.09 -0.55 8.42 7.98 1uemA9 LYS 8 HA 0.01 0.13 0.54 -0.75 4.32 4.25 1uemA9 LYS 8 HB2 0.02 -0.06 0.19 -0.04 1.87 1.98 1uemA9 LYS 8 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1uemA9 LYS 8 HG2 0.01 0.09 0.03 -0.04 1.46 1.56 1uemA9 LYS 8 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1uemA9 LYS 8 HD2 0.01 -0.04 0.03 -0.04 1.69 1.66 1uemA9 LYS 8 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1uemA9 LYS 8 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 1uemA9 LYS 8 HE3 0.01 0.04 0.00 -0.04 2.99 3.01 1uemA9 ASN 9 H 0.02 0.46 0.30 -0.55 8.53 8.76 1uemA9 ASN 9 HA 0.06 -0.02 0.53 -0.75 4.76 4.58 1uemA9 ASN 9 HB2 0.02 -0.01 -0.19 -0.04 2.88 2.66 1uemA9 ASN 9 HB3 0.01 0.13 0.01 -0.04 2.79 2.90 1uemA9 ASN 9 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 1uemA9 ASN 9 HD22 0.02 -0.09 0.01 -0.04 7.74 7.63 1uemA9 TYR 10 H 0.16 0.07 0.13 -0.55 8.29 8.10 1uemA9 TYR 10 HA -0.01 0.16 0.68 -0.75 4.56 4.64 1uemA9 TYR 10 HB2 -0.00 -0.04 0.11 -0.04 3.06 3.09 1uemA9 TYR 10 HB3 -0.01 0.01 0.01 -0.04 2.98 2.94 1uemA9 TYR 10 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 1uemA9 TYR 10 HE2 -0.00 0.00 0.04 -0.04 6.85 6.84 1uemA9 ASP 11 H -0.33 0.35 0.26 -0.55 8.40 8.13 1uemA9 ASP 11 HA 0.01 0.05 0.52 -0.75 4.63 4.46 1uemA9 ASP 11 HB2 -0.15 0.02 -0.00 -0.04 2.71 2.54 1uemA9 ASP 11 HB3 -0.06 -0.00 0.06 -0.04 2.70 2.65 1uemA9 LEU 12 H 0.00 0.05 0.06 -0.55 8.37 7.93 1uemA9 LEU 12 HA 0.05 0.24 0.79 -0.75 4.35 4.68 1uemA9 LEU 12 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 1uemA9 LEU 12 HB3 0.03 0.04 0.11 -0.04 1.64 1.78 1uemA9 LEU 12 HG 0.07 -0.06 -0.25 -0.04 1.64 1.37 1uemA9 LEU 12 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1uemA9 LEU 12 HD23 0.11 0.06 -0.10 -0.04 0.89 0.92 1uemA9 SER 13 H 0.01 0.14 -0.03 -0.55 8.46 8.03 1uemA9 SER 13 HA -0.01 0.10 0.42 -0.75 4.49 4.24 1uemA9 SER 13 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 1uemA9 SER 13 HB3 -0.01 0.15 0.15 -0.04 3.93 4.18 1uemA9 ASP 14 H -0.01 0.08 0.06 -0.55 8.40 7.98 1uemA9 ASP 14 HA -0.01 0.08 0.77 -0.75 4.63 4.73 1uemA9 ASP 14 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.73 1uemA9 ASP 14 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.67 1uemA9 LEU 15 H -0.02 -0.07 -0.04 -0.55 8.37 7.70 1uemA9 LEU 15 HA -0.04 0.04 0.38 -0.75 4.35 3.98 1uemA9 LEU 15 HB2 -0.03 -0.06 0.01 -0.04 1.64 1.51 1uemA9 LEU 15 HB3 -0.04 0.25 -0.10 -0.04 1.64 1.70 1uemA9 LEU 15 HG -0.03 -0.13 -0.05 -0.04 1.64 1.39 1uemA9 LEU 15 HD13 -0.04 0.04 -0.05 -0.04 0.93 0.84 1uemA9 LEU 15 HD23 -0.05 -0.02 -0.24 -0.04 0.89 0.55 1uemA9 PRO 16 HA -0.02 0.17 -0.01 -0.51 4.44 4.08 1uemA9 PRO 16 HB2 -0.03 0.14 0.01 -0.04 2.28 2.36 1uemA9 PRO 16 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.97 1uemA9 PRO 16 HG2 -0.11 0.04 -0.12 -0.04 2.03 1.80 1uemA9 PRO 16 HG3 -0.10 0.02 -0.16 -0.04 2.03 1.75 1uemA9 PRO 16 HD2 -0.06 0.03 0.01 -0.04 3.68 3.62 1uemA9 PRO 16 HD3 -0.05 0.09 0.03 -0.04 3.65 3.67 1uemA9 GLY 17 H 0.00 0.79 0.08 -0.55 8.43 8.75 1uemA9 GLY 17 HA2 -0.01 0.04 0.39 -0.51 4.01 3.93 1uemA9 GLY 17 HA3 0.01 -0.04 0.29 -0.51 4.01 3.75 1uemA9 PRO 18 HA -0.03 0.20 0.51 -0.51 4.44 4.61 1uemA9 PRO 18 HB2 -0.02 0.13 -0.12 -0.04 2.28 2.23 1uemA9 PRO 18 HB3 -0.04 0.03 -0.28 -0.04 2.02 1.69 1uemA9 PRO 18 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1uemA9 PRO 18 HG3 -0.02 0.00 0.03 -0.04 2.03 2.00 1uemA9 PRO 18 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 1uemA9 PRO 18 HD3 -0.02 0.09 0.20 -0.04 3.65 3.87 1uemA9 PRO 19 HA 0.08 -0.02 0.47 -0.51 4.44 4.46 1uemA9 PRO 19 HB2 -0.15 0.15 -0.04 -0.04 2.28 2.20 1uemA9 PRO 19 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1uemA9 PRO 19 HG2 -0.16 0.02 -0.15 -0.04 2.03 1.70 1uemA9 PRO 19 HG3 0.11 -0.06 -0.07 -0.04 2.03 1.97 1uemA9 PRO 19 HD2 -0.06 0.17 0.29 -0.04 3.68 4.05 1uemA9 PRO 19 HD3 0.01 0.12 0.27 -0.04 3.65 4.01 1uemA9 SER 20 H 0.12 0.53 0.15 -0.55 8.46 8.72 1uemA9 SER 20 HA 0.05 0.04 0.50 -0.75 4.49 4.33 1uemA9 SER 20 HB2 0.14 -0.22 0.15 -0.04 3.95 3.98 1uemA9 SER 20 HB3 0.08 0.01 0.11 -0.04 3.93 4.08 1uemA9 LYS 21 H 0.05 0.02 0.17 -0.55 8.42 8.10 1uemA9 LYS 21 HA 0.05 0.36 0.47 -0.75 4.32 4.45 1uemA9 LYS 21 HB2 0.04 -0.10 0.16 -0.04 1.87 1.93 1uemA9 LYS 21 HB3 0.06 -0.11 0.13 -0.04 1.79 1.83 1uemA9 LYS 21 HG2 0.07 0.18 -0.17 -0.04 1.46 1.50 1uemA9 LYS 21 HG3 0.05 -0.07 -0.05 -0.04 1.46 1.35 1uemA9 LYS 21 HD2 0.05 -0.16 -0.02 -0.04 1.69 1.52 1uemA9 LYS 21 HD3 0.07 0.01 -0.20 -0.04 1.68 1.53 1uemA9 LYS 21 HE2 0.09 0.18 0.11 -0.04 2.99 3.33 1uemA9 LYS 21 HE3 0.06 -0.05 -0.07 -0.04 2.99 2.89 1uemA9 PRO 22 HA 0.28 0.20 0.65 -0.51 4.44 5.07 1uemA9 PRO 22 HB2 0.20 -0.05 -0.15 -0.04 2.28 2.24 1uemA9 PRO 22 HB3 0.30 -0.03 -0.09 -0.04 2.02 2.15 1uemA9 PRO 22 HG2 0.12 -0.06 -0.02 -0.04 2.03 2.03 1uemA9 PRO 22 HG3 -0.04 -0.03 -0.06 -0.04 2.03 1.86 1uemA9 PRO 22 HD2 0.09 0.06 0.07 -0.04 3.68 3.85 1uemA9 PRO 22 HD3 0.03 0.24 0.21 -0.04 3.65 4.09 1uemA9 GLN 23 H 0.18 0.65 0.37 -0.55 8.47 9.12 1uemA9 GLN 23 HA 0.10 0.12 0.86 -0.75 4.36 4.68 1uemA9 GLN 23 HB2 0.05 -0.06 0.14 -0.04 2.15 2.24 1uemA9 GLN 23 HB3 0.05 0.03 0.06 -0.04 2.02 2.13 1uemA9 GLN 23 HG2 0.07 0.15 -0.18 -0.04 2.40 2.41 1uemA9 GLN 23 HG3 0.08 0.11 -0.23 -0.04 2.39 2.31 1uemA9 GLN 23 HE21 0.05 0.10 -0.05 -0.04 6.97 7.03 1uemA9 GLN 23 HE22 0.03 -0.08 -0.03 -0.04 7.69 7.57 1uemA9 VAL 24 H 0.09 0.19 0.18 -0.55 8.24 8.15 1uemA9 VAL 24 HA 0.05 0.23 0.82 -0.75 4.13 4.48 1uemA9 VAL 24 HB 0.06 0.02 0.07 -0.04 2.12 2.23 1uemA9 VAL 24 HG13 0.15 0.02 -0.01 -0.04 0.97 1.10 1uemA9 VAL 24 HG23 0.06 0.00 -0.09 -0.04 0.95 0.89 1uemA9 THR 25 H 0.01 0.41 0.30 -0.55 8.28 8.45 1uemA9 THR 25 HA 0.00 0.18 0.82 -0.75 4.39 4.64 1uemA9 THR 25 HB -0.02 -0.02 -0.00 -0.04 4.32 4.24 1uemA9 THR 25 HG23 -0.02 0.05 -0.26 -0.04 1.22 0.95 1uemA9 ASP 26 H -0.01 0.10 0.31 -0.55 8.40 8.25 1uemA9 ASP 26 HA -0.01 0.21 0.85 -0.75 4.63 4.94 1uemA9 ASP 26 HB2 -0.03 0.04 -0.04 -0.04 2.71 2.64 1uemA9 ASP 26 HB3 -0.03 -0.11 0.07 -0.04 2.70 2.58 1uemA9 VAL 27 H 0.01 0.31 0.20 -0.55 8.24 8.21 1uemA9 VAL 27 HA 0.01 0.17 0.64 -0.75 4.13 4.19 1uemA9 VAL 27 HB 0.05 0.02 -0.02 -0.04 2.12 2.12 1uemA9 VAL 27 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.91 1uemA9 VAL 27 HG23 0.07 0.07 0.05 -0.04 0.95 1.09 1uemA9 THR 28 H 0.01 0.72 0.30 -0.55 8.28 8.77 1uemA9 THR 28 HA 0.01 0.20 0.74 -0.75 4.39 4.59 1uemA9 THR 28 HB -0.00 -0.01 0.21 -0.04 4.32 4.47 1uemA9 THR 28 HG23 -0.01 0.04 -0.21 -0.04 1.22 1.00 1uemA9 LYS 29 H 0.01 0.20 0.15 -0.55 8.42 8.23 1uemA9 LYS 29 HA 0.03 0.12 0.48 -0.75 4.32 4.20 1uemA9 LYS 29 HB2 0.02 -0.01 -0.10 -0.04 1.87 1.74 1uemA9 LYS 29 HB3 0.02 0.12 0.14 -0.04 1.79 2.02 1uemA9 LYS 29 HG2 0.01 -0.14 -0.06 -0.04 1.46 1.22 1uemA9 LYS 29 HG3 0.02 0.05 -0.15 -0.04 1.46 1.33 1uemA9 LYS 29 HD2 0.01 0.05 0.12 -0.04 1.69 1.82 1uemA9 LYS 29 HD3 0.01 -0.07 0.04 -0.04 1.68 1.61 1uemA9 LYS 29 HE2 0.00 0.07 -0.02 -0.04 2.99 3.01 1uemA9 LYS 29 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.84 1uemA9 ASN 30 H 0.01 -0.16 -0.29 -0.55 8.53 7.54 1uemA9 ASN 30 HA 0.01 0.17 0.12 -0.75 4.76 4.30 1uemA9 ASN 30 HB2 -0.00 -0.16 0.08 -0.04 2.88 2.75 1uemA9 ASN 30 HB3 0.02 0.34 -0.16 -0.04 2.79 2.94 1uemA9 ASN 30 HD21 0.01 0.14 -0.12 -0.04 7.03 7.03 1uemA9 ASN 30 HD22 0.01 -0.00 -0.10 -0.04 7.74 7.60 1uemA9 SER 31 H -0.01 -0.05 0.02 -0.55 8.46 7.87 1uemA9 SER 31 HA -0.05 0.29 0.65 -0.75 4.49 4.63 1uemA9 SER 31 HB2 -0.04 -0.12 -0.04 -0.04 3.95 3.71 1uemA9 SER 31 HB3 -0.07 0.23 0.09 -0.04 3.93 4.13 1uemA9 VAL 32 H -0.09 0.61 0.16 -0.55 8.24 8.37 1uemA9 VAL 32 HA -0.03 0.12 0.43 -0.75 4.13 3.89 1uemA9 VAL 32 HB 0.04 0.04 0.10 -0.04 2.12 2.26 1uemA9 VAL 32 HG13 -0.11 -0.02 -0.17 -0.04 0.97 0.64 1uemA9 VAL 32 HG23 0.02 0.05 -0.00 -0.04 0.95 0.97 1uemA9 THR 33 H -0.04 0.63 0.38 -0.55 8.28 8.70 1uemA9 THR 33 HA -0.07 0.30 1.14 -0.75 4.39 5.00 1uemA9 THR 33 HB -0.04 -0.21 0.19 -0.04 4.32 4.22 1uemA9 THR 33 HG23 -0.07 0.03 -0.11 -0.04 1.22 1.02 1uemA9 LEU 34 H 0.02 0.61 0.37 -0.55 8.37 8.83 1uemA9 LEU 34 HA 0.07 0.28 0.87 -0.75 4.35 4.81 1uemA9 LEU 34 HB2 0.34 -0.04 0.02 -0.04 1.64 1.92 1uemA9 LEU 34 HB3 0.39 0.04 -0.16 -0.04 1.64 1.87 1uemA9 LEU 34 HG -0.16 -0.05 -0.55 -0.04 1.64 0.84 1uemA9 LEU 34 HD13 -0.54 -0.01 -0.16 -0.04 0.93 0.18 1uemA9 LEU 34 HD23 0.06 0.02 -0.24 -0.04 0.89 0.69 1uemA9 SER 35 H 0.08 0.81 0.37 -0.55 8.46 9.18 1uemA9 SER 35 HA -0.42 0.20 0.93 -0.75 4.49 4.45 1uemA9 SER 35 HB2 -0.13 -0.06 0.01 -0.04 3.95 3.72 1uemA9 SER 35 HB3 -0.03 0.09 0.12 -0.04 3.93 4.07 1uemA9 TRP 36 H -0.73 0.47 0.29 -0.55 7.97 7.46 1uemA9 TRP 36 HA -0.02 0.21 0.53 -0.75 4.62 4.59 1uemA9 TRP 36 HB2 -0.04 0.13 -0.03 -0.04 3.23 3.24 1uemA9 TRP 36 HB3 -0.03 -0.03 -0.17 -0.04 3.23 2.96 1uemA9 TRP 36 HD1 -0.16 0.03 -0.59 -0.04 7.22 6.46 1uemA9 TRP 36 HE1 -0.58 -0.01 -0.14 -0.04 10.20 9.42 1uemA9 TRP 36 HE3 -0.04 -0.09 -0.51 -0.04 7.59 6.91 1uemA9 TRP 36 HZ2 -0.28 0.14 -0.18 -0.04 7.44 7.08 1uemA9 TRP 36 HZ3 -0.01 -0.06 -0.19 -0.04 7.13 6.83 1uemA9 TRP 36 HH2 -0.03 -0.09 -0.30 -0.04 7.19 6.72 1uemA9 GLN 37 H 0.22 0.25 0.14 -0.55 8.47 8.53 1uemA9 GLN 37 HA -0.01 0.17 0.80 -0.75 4.36 4.56 1uemA9 GLN 37 HB2 0.07 -0.03 0.10 -0.04 2.15 2.25 1uemA9 GLN 37 HB3 0.04 0.09 0.12 -0.04 2.02 2.23 1uemA9 GLN 37 HG2 -0.02 0.04 -0.04 -0.04 2.40 2.34 1uemA9 GLN 37 HG3 0.03 -0.02 -0.07 -0.04 2.39 2.28 1uemA9 GLN 37 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1uemA9 GLN 37 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.63 1uemA9 PRO 38 HA 0.24 0.03 0.53 -0.51 4.44 4.73 1uemA9 PRO 38 HB2 0.16 0.25 0.01 -0.04 2.28 2.65 1uemA9 PRO 38 HB3 0.24 -0.00 0.08 -0.04 2.02 2.30 1uemA9 PRO 38 HG2 0.07 0.03 0.02 -0.04 2.03 2.11 1uemA9 PRO 38 HG3 0.08 0.02 0.05 -0.04 2.03 2.14 1uemA9 PRO 38 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 1uemA9 PRO 38 HD3 0.01 0.16 0.17 -0.04 3.65 3.96 1uemA9 GLY 39 H 0.15 0.10 0.04 -0.55 8.43 8.18 1uemA9 GLY 39 HA2 0.06 0.12 0.71 -0.51 4.01 4.39 1uemA9 GLY 39 HA3 0.06 0.17 0.01 -0.51 4.01 3.74 1uemA9 THR 40 H 0.03 0.09 0.11 -0.55 8.28 7.97 1uemA9 THR 40 HA 0.03 0.06 0.38 -0.75 4.39 4.11 1uemA9 THR 40 HB 0.02 -0.06 0.18 -0.04 4.32 4.42 1uemA9 THR 40 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 1uemA9 PRO 41 HA 0.00 0.07 0.60 -0.51 4.44 4.61 1uemA9 PRO 41 HB2 0.00 0.21 0.08 -0.04 2.28 2.53 1uemA9 PRO 41 HB3 0.01 -0.01 0.12 -0.04 2.02 2.09 1uemA9 PRO 41 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 1uemA9 PRO 41 HG3 0.01 0.00 0.06 -0.04 2.03 2.07 1uemA9 PRO 41 HD2 0.02 0.05 0.22 -0.04 3.68 3.92 1uemA9 PRO 41 HD3 0.02 0.16 0.15 -0.04 3.65 3.95 1uemA9 GLY 42 H -0.01 0.24 -0.03 -0.55 8.43 8.08 1uemA9 GLY 42 HA2 -0.01 0.23 0.47 -0.51 4.01 4.19 1uemA9 GLY 42 HA3 -0.01 0.07 -0.21 -0.51 4.01 3.34 1uemA9 THR 43 H -0.01 0.37 0.22 -0.55 8.28 8.32 1uemA9 THR 43 HA -0.00 0.11 0.75 -0.75 4.39 4.50 1uemA9 THR 43 HB -0.00 -0.01 0.25 -0.04 4.32 4.51 1uemA9 THR 43 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1uemA9 LEU 44 H -0.01 0.26 0.05 -0.55 8.37 8.12 1uemA9 LEU 44 HA -0.01 0.17 0.65 -0.75 4.35 4.41 1uemA9 LEU 44 HB2 -0.02 -0.02 0.00 -0.04 1.64 1.56 1uemA9 LEU 44 HB3 -0.02 0.11 0.01 -0.04 1.64 1.70 1uemA9 LEU 44 HG -0.01 -0.09 -0.10 -0.04 1.64 1.40 1uemA9 LEU 44 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1uemA9 LEU 44 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 1uemA9 PRO 45 HA -0.02 0.07 0.57 -0.51 4.44 4.56 1uemA9 PRO 45 HB2 -0.02 0.12 -0.02 -0.04 2.28 2.32 1uemA9 PRO 45 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1uemA9 PRO 45 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 1uemA9 PRO 45 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1uemA9 PRO 45 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 1uemA9 PRO 45 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 1uemA9 ALA 46 H -0.05 0.12 0.16 -0.55 8.40 8.08 1uemA9 ALA 46 HA -0.14 0.10 0.66 -0.75 4.34 4.21 1uemA9 ALA 46 HB3 -0.20 0.02 0.11 -0.04 1.41 1.30 1uemA9 SER 47 H -0.14 0.41 0.41 -0.55 8.46 8.59 1uemA9 SER 47 HA -0.05 0.09 0.59 -0.75 4.49 4.36 1uemA9 SER 47 HB2 -0.08 -0.06 -0.16 -0.04 3.95 3.60 1uemA9 SER 47 HB3 -0.06 -0.02 -0.15 -0.04 3.93 3.66 1uemA9 ALA 48 H -0.29 0.36 0.12 -0.55 8.40 8.05 1uemA9 ALA 48 HA -0.13 0.17 0.47 -0.75 4.34 4.10 1uemA9 ALA 48 HB3 -0.57 -0.00 -0.04 -0.04 1.41 0.76 1uemA9 TYR 49 H -0.06 0.05 0.32 -0.55 8.29 8.05 1uemA9 TYR 49 HA -0.13 0.28 0.95 -0.75 4.56 4.90 1uemA9 TYR 49 HB2 -0.03 -0.16 0.05 -0.04 3.06 2.88 1uemA9 TYR 49 HB3 -0.17 0.14 0.09 -0.04 2.98 3.00 1uemA9 TYR 49 HD2 -0.05 -0.05 -0.25 -0.04 7.15 6.76 1uemA9 TYR 49 HE2 0.04 0.04 -0.08 -0.04 6.85 6.81 1uemA9 ILE 50 H 0.00 0.69 0.44 -0.55 8.25 8.83 1uemA9 ILE 50 HA -0.04 0.16 0.86 -0.75 4.18 4.42 1uemA9 ILE 50 HB -0.04 0.01 0.08 -0.04 1.89 1.90 1uemA9 ILE 50 HG12 0.05 0.03 0.18 -0.04 1.49 1.71 1uemA9 ILE 50 HG13 0.03 -0.10 -0.15 -0.04 1.21 0.95 1uemA9 ILE 50 HG23 -0.02 0.02 -0.17 -0.04 0.93 0.72 1uemA9 ILE 50 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1uemA9 ILE 51 H -0.06 0.72 0.38 -0.55 8.25 8.73 1uemA9 ILE 51 HA -0.12 0.31 0.92 -0.75 4.18 4.54 1uemA9 ILE 51 HB -0.06 -0.10 0.11 -0.04 1.89 1.80 1uemA9 ILE 51 HG12 -0.45 0.10 -0.11 -0.04 1.49 0.99 1uemA9 ILE 51 HG13 -0.28 -0.12 -0.39 -0.04 1.21 0.37 1uemA9 ILE 51 HG23 0.06 0.03 -0.05 -0.04 0.93 0.93 1uemA9 ILE 51 HD13 -0.08 0.00 -0.18 -0.04 0.88 0.59 1uemA9 GLU 52 H 0.06 0.72 0.32 -0.55 8.60 9.15 1uemA9 GLU 52 HA 0.21 0.16 1.00 -0.75 4.29 4.91 1uemA9 GLU 52 HB2 -0.02 -0.03 -0.05 -0.04 2.09 1.95 1uemA9 GLU 52 HB3 0.40 -0.01 -0.10 -0.04 1.99 2.24 1uemA9 GLU 52 HG2 0.06 -0.00 -0.19 -0.04 2.34 2.17 1uemA9 GLU 52 HG3 -0.04 -0.04 -0.23 -0.04 2.34 1.98 1uemA9 ALA 53 H 0.38 0.70 0.34 -0.55 8.40 9.28 1uemA9 ALA 53 HA 0.34 0.14 0.69 -0.75 4.34 4.76 1uemA9 ALA 53 HB3 0.22 0.01 0.07 -0.04 1.41 1.66 1uemA9 PHE 54 H -0.66 0.11 0.11 -0.55 8.34 7.35 1uemA9 PHE 54 HA -0.62 0.40 0.70 -0.75 4.62 4.34 1uemA9 PHE 54 HB2 -2.98 -0.04 -0.06 -0.04 3.15 0.03 1uemA9 PHE 54 HB3 -1.75 -0.08 0.05 -0.04 3.06 1.23 1uemA9 PHE 54 HD2 -0.64 -0.10 -0.29 -0.04 7.28 6.21 1uemA9 PHE 54 HE2 -0.21 -0.07 -0.11 -0.04 7.38 6.95 1uemA9 PHE 54 HZ -0.16 -0.02 -0.06 -0.04 7.32 7.05 1uemA9 SER 55 H -0.97 0.61 0.05 -0.55 8.46 7.61 1uemA9 SER 55 HA -0.38 0.01 0.49 -0.75 4.49 3.85 1uemA9 SER 55 HB2 -0.57 -0.11 -0.01 -0.04 3.95 3.21 1uemA9 SER 55 HB3 -0.87 0.27 0.24 -0.04 3.93 3.53 1uemA9 GLN 56 H -0.27 0.21 0.10 -0.55 8.47 7.96 1uemA9 GLN 56 HA -0.43 0.05 0.45 -0.75 4.36 3.68 1uemA9 GLN 56 HB2 0.05 0.02 0.12 -0.04 2.15 2.30 1uemA9 GLN 56 HB3 -0.07 0.02 0.11 -0.04 2.02 2.04 1uemA9 GLN 56 HG2 -0.07 0.04 -0.03 -0.04 2.40 2.30 1uemA9 GLN 56 HG3 -0.10 -0.01 0.10 -0.04 2.39 2.33 1uemA9 GLN 56 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 1uemA9 GLN 56 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1uemA9 SER 57 H -0.21 0.09 -0.05 -0.55 8.46 7.75 1uemA9 SER 57 HA -0.11 0.11 0.44 -0.75 4.49 4.18 1uemA9 SER 57 HB2 -0.17 0.03 0.03 -0.04 3.95 3.79 1uemA9 SER 57 HB3 -0.10 0.07 0.17 -0.04 3.93 4.04 1uemA9 VAL 58 H -0.24 0.12 -0.84 -0.55 8.24 6.73 1uemA9 VAL 58 HA -0.10 0.19 0.83 -0.75 4.13 4.30 1uemA9 VAL 58 HB -0.26 0.01 0.07 -0.04 2.12 1.90 1uemA9 VAL 58 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.82 1uemA9 VAL 58 HG23 -0.24 -0.01 -0.24 -0.04 0.95 0.42 1uemA9 SER 59 H -0.25 0.33 0.20 -0.55 8.46 8.19 1uemA9 SER 59 HA -0.11 0.16 0.71 -0.75 4.49 4.49 1uemA9 SER 59 HB2 -0.07 0.06 -0.33 -0.04 3.95 3.57 1uemA9 SER 59 HB3 -0.12 0.05 -0.09 -0.04 3.93 3.74 1uemA9 ASN 60 H -0.35 0.27 0.22 -0.55 8.53 8.12 1uemA9 ASN 60 HA -0.69 -0.09 0.24 -0.75 4.76 3.47 1uemA9 ASN 60 HB2 -0.19 0.04 -0.02 -0.04 2.88 2.67 1uemA9 ASN 60 HB3 -0.18 0.05 0.25 -0.04 2.79 2.87 1uemA9 ASN 60 HD21 -0.08 0.04 0.02 -0.04 7.03 6.97 1uemA9 ASN 60 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 1uemA9 SER 61 H -0.22 0.45 0.35 -0.55 8.46 8.49 1uemA9 SER 61 HA -0.05 -0.04 0.25 -0.75 4.49 3.90 1uemA9 SER 61 HB2 -0.06 0.15 0.17 -0.04 3.95 4.17 1uemA9 SER 61 HB3 0.01 0.16 -0.07 -0.04 3.93 3.99 1uemA9 TRP 62 H 0.26 0.09 0.13 -0.55 7.97 7.89 1uemA9 TRP 62 HA 0.11 0.13 0.41 -0.75 4.62 4.52 1uemA9 TRP 62 HB2 0.07 -0.01 0.04 -0.04 3.23 3.29 1uemA9 TRP 62 HB3 0.07 -0.01 -0.15 -0.04 3.23 3.10 1uemA9 TRP 62 HD1 0.12 -0.01 0.02 -0.04 7.22 7.30 1uemA9 TRP 62 HE1 -0.03 0.03 -0.03 -0.04 10.20 10.13 1uemA9 TRP 62 HE3 0.08 -0.04 -0.44 -0.04 7.59 7.15 1uemA9 TRP 62 HZ2 -0.14 0.04 -0.06 -0.04 7.44 7.23 1uemA9 TRP 62 HZ3 0.03 0.12 -0.41 -0.04 7.13 6.83 1uemA9 TRP 62 HH2 -0.04 -0.01 -0.17 -0.04 7.19 6.93 1uemA9 GLN 63 H 0.23 0.56 0.26 -0.55 8.47 8.97 1uemA9 GLN 63 HA 0.13 0.11 0.72 -0.75 4.36 4.57 1uemA9 GLN 63 HB2 0.11 0.02 -0.03 -0.04 2.15 2.20 1uemA9 GLN 63 HB3 0.08 0.02 0.01 -0.04 2.02 2.08 1uemA9 GLN 63 HG2 0.03 0.06 -0.52 -0.04 2.40 1.93 1uemA9 GLN 63 HG3 0.00 0.09 -0.11 -0.04 2.39 2.33 1uemA9 GLN 63 HE21 -0.03 0.03 -0.15 -0.04 6.97 6.78 1uemA9 GLN 63 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 1uemA9 THR 64 H 0.10 0.18 0.07 -0.55 8.28 8.08 1uemA9 THR 64 HA 0.11 0.07 0.72 -0.75 4.39 4.53 1uemA9 THR 64 HB 0.06 0.03 0.12 -0.04 4.32 4.48 1uemA9 THR 64 HG23 0.04 0.00 -0.05 -0.04 1.22 1.17 1uemA9 VAL 65 H 0.13 0.44 0.45 -0.55 8.24 8.71 1uemA9 VAL 65 HA 0.10 0.16 0.74 -0.75 4.13 4.37 1uemA9 VAL 65 HB 0.16 -0.02 0.01 -0.04 2.12 2.23 1uemA9 VAL 65 HG13 0.17 0.03 -0.07 -0.04 0.97 1.05 1uemA9 VAL 65 HG23 0.26 -0.03 -0.19 -0.04 0.95 0.95 1uemA9 ALA 66 H 0.03 0.43 0.26 -0.55 8.40 8.57 1uemA9 ALA 66 HA 0.01 0.18 0.68 -0.75 4.34 4.46 1uemA9 ALA 66 HB3 -0.37 0.00 -0.07 -0.04 1.41 0.93 1uemA9 ASN 67 H -0.00 0.32 0.10 -0.55 8.53 8.40 1uemA9 ASN 67 HA 0.05 0.06 1.02 -0.75 4.76 5.14 1uemA9 ASN 67 HB2 0.05 0.06 -0.02 -0.04 2.88 2.92 1uemA9 ASN 67 HB3 0.09 0.00 -0.01 -0.04 2.79 2.84 1uemA9 ASN 67 HD21 0.03 -0.00 -0.07 -0.04 7.03 6.95 1uemA9 ASN 67 HD22 0.04 0.03 -0.10 -0.04 7.74 7.67 1uemA9 HIS 68 H 0.15 0.21 0.25 -0.55 8.41 8.48 1uemA9 HIS 68 HA 0.01 -0.10 0.46 -0.75 4.63 4.25 1uemA9 HIS 68 HB2 0.01 0.08 -0.02 -0.04 3.26 3.29 1uemA9 HIS 68 HB3 0.02 0.04 0.15 -0.04 3.20 3.37 1uemA9 HIS 68 HD2 -0.01 -0.07 -0.00 -0.04 6.97 6.84 1uemA9 HIS 68 HE1 -0.02 0.02 -0.10 -0.04 7.75 7.61 1uemA9 VAL 69 H 0.02 0.45 0.12 -0.55 8.24 8.28 1uemA9 VAL 69 HA 0.03 0.20 0.40 -0.75 4.13 4.00 1uemA9 VAL 69 HB 0.02 -0.04 -0.07 -0.04 2.12 1.98 1uemA9 VAL 69 HG13 0.14 0.04 -0.25 -0.04 0.97 0.86 1uemA9 VAL 69 HG23 -0.48 0.00 -0.34 -0.04 0.95 0.09 1uemA9 LYS 70 H 0.17 -0.09 0.09 -0.55 8.42 8.03 1uemA9 LYS 70 HA 0.31 -0.01 0.27 -0.75 4.32 4.14 1uemA9 LYS 70 HB2 0.10 0.14 0.00 -0.04 1.87 2.07 1uemA9 LYS 70 HB3 0.10 0.04 0.06 -0.04 1.79 1.94 1uemA9 LYS 70 HG2 0.02 0.09 0.03 -0.04 1.46 1.55 1uemA9 LYS 70 HG3 0.06 -0.20 -0.64 -0.04 1.46 0.64 1uemA9 LYS 70 HD2 0.08 0.10 -0.17 -0.04 1.69 1.66 1uemA9 LYS 70 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.65 1uemA9 LYS 70 HE2 0.10 -0.06 -0.06 -0.04 2.99 2.93 1uemA9 LYS 70 HE3 0.13 0.29 -0.08 -0.04 2.99 3.28 1uemA9 THR 71 H 0.14 0.30 -0.56 -0.55 8.28 7.62 1uemA9 THR 71 HA 0.03 0.10 0.63 -0.75 4.39 4.40 1uemA9 THR 71 HB 0.04 0.01 0.13 -0.04 4.32 4.45 1uemA9 THR 71 HG23 0.16 0.04 -0.02 -0.04 1.22 1.37 1uemA9 THR 72 H -0.16 0.06 0.14 -0.55 8.28 7.78 1uemA9 THR 72 HA -0.64 0.18 0.73 -0.75 4.39 3.91 1uemA9 THR 72 HB -0.56 0.11 0.14 -0.04 4.32 3.96 1uemA9 THR 72 HG23 -0.18 0.01 -0.09 -0.04 1.22 0.92 1uemA9 LEU 73 H -0.28 0.09 0.08 -0.55 8.37 7.71 1uemA9 LEU 73 HA -0.62 0.41 0.78 -0.75 4.35 4.16 1uemA9 LEU 73 HB2 -0.25 -0.03 0.03 -0.04 1.64 1.35 1uemA9 LEU 73 HB3 -0.16 -0.05 0.04 -0.04 1.64 1.43 1uemA9 LEU 73 HG -0.15 0.03 -0.05 -0.04 1.64 1.44 1uemA9 LEU 73 HD13 -0.22 0.01 -0.05 -0.04 0.93 0.62 1uemA9 LEU 73 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 1uemA9 TYR 74 H -0.02 0.56 0.23 -0.55 8.29 8.51 1uemA9 TYR 74 HA 0.01 0.13 0.77 -0.75 4.56 4.72 1uemA9 TYR 74 HB2 0.28 0.02 -0.31 -0.04 3.06 3.01 1uemA9 TYR 74 HB3 0.34 0.01 -0.12 -0.04 2.98 3.17 1uemA9 TYR 74 HD2 0.06 0.00 -0.21 -0.04 7.15 6.96 1uemA9 TYR 74 HE2 0.03 0.00 -0.08 -0.04 6.85 6.76 1uemA9 THR 75 H -0.96 0.23 0.07 -0.55 8.28 7.07 1uemA9 THR 75 HA -0.19 0.21 0.90 -0.75 4.39 4.55 1uemA9 THR 75 HB -0.35 -0.00 0.14 -0.04 4.32 4.06 1uemA9 THR 75 HG23 -0.14 0.01 -0.16 -0.04 1.22 0.88 1uemA9 VAL 76 H -0.11 0.49 0.19 -0.55 8.24 8.26 1uemA9 VAL 76 HA 0.16 0.08 0.65 -0.75 4.13 4.27 1uemA9 VAL 76 HB -0.20 0.02 0.10 -0.04 2.12 2.00 1uemA9 VAL 76 HG13 0.05 0.03 -0.11 -0.04 0.97 0.89 1uemA9 VAL 76 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.76 1uemA9 ARG 77 H 0.03 0.29 0.19 -0.55 8.46 8.42 1uemA9 ARG 77 HA -0.04 0.13 0.81 -0.75 4.34 4.48 1uemA9 ARG 77 HB2 -0.01 0.05 -0.01 -0.04 1.90 1.89 1uemA9 ARG 77 HB3 -0.02 -0.09 0.10 -0.04 1.80 1.74 1uemA9 ARG 77 HG2 -0.07 -0.05 -0.13 -0.04 1.67 1.38 1uemA9 ARG 77 HG3 -0.12 0.12 -0.65 -0.04 1.67 0.97 1uemA9 ARG 77 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.13 1uemA9 ARG 77 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1uemA9 GLY 78 H -0.01 0.07 0.13 -0.55 8.43 8.07 1uemA9 GLY 78 HA2 0.00 0.00 0.37 -0.51 4.01 3.87 1uemA9 GLY 78 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 1uemA9 LEU 79 H -0.04 0.40 -0.23 -0.55 8.37 7.96 1uemA9 LEU 79 HA -0.08 0.12 0.58 -0.75 4.35 4.22 1uemA9 LEU 79 HB2 -0.09 -0.09 -0.24 -0.04 1.64 1.19 1uemA9 LEU 79 HB3 -0.38 -0.05 0.00 -0.04 1.64 1.18 1uemA9 LEU 79 HG -0.14 0.08 -0.34 -0.04 1.64 1.19 1uemA9 LEU 79 HD13 -0.10 -0.04 -0.38 -0.04 0.93 0.38 1uemA9 LEU 79 HD23 -0.81 0.00 -0.12 -0.04 0.89 -0.08 1uemA9 ARG 80 H 0.23 0.12 0.08 -0.55 8.46 8.34 1uemA9 ARG 80 HA 0.08 0.19 0.88 -0.75 4.34 4.73 1uemA9 ARG 80 HB2 0.18 -0.07 0.01 -0.04 1.90 1.98 1uemA9 ARG 80 HB3 0.08 0.08 0.02 -0.04 1.80 1.93 1uemA9 ARG 80 HG2 0.07 0.06 -0.10 -0.04 1.67 1.66 1uemA9 ARG 80 HG3 0.18 -0.09 -0.17 -0.04 1.67 1.55 1uemA9 ARG 80 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.16 1uemA9 ARG 80 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1uemA9 PRO 81 HA 0.06 0.14 0.54 -0.51 4.44 4.68 1uemA9 PRO 81 HB2 0.03 -0.11 0.00 -0.04 2.28 2.17 1uemA9 PRO 81 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 1uemA9 PRO 81 HG2 0.03 -0.02 0.06 -0.04 2.03 2.06 1uemA9 PRO 81 HG3 0.03 0.02 0.06 -0.04 2.03 2.09 1uemA9 PRO 81 HD2 0.04 0.05 0.21 -0.04 3.68 3.94 1uemA9 PRO 81 HD3 0.04 0.19 0.22 -0.04 3.65 4.06 1uemA9 ASN 82 H 0.05 0.50 -0.03 -0.55 8.53 8.51 1uemA9 ASN 82 HA 0.04 0.10 0.14 -0.75 4.76 4.29 1uemA9 ASN 82 HB2 0.02 0.04 -0.17 -0.04 2.88 2.74 1uemA9 ASN 82 HB3 0.01 -0.02 0.15 -0.04 2.79 2.89 1uemA9 ASN 82 HD21 0.01 0.03 -0.02 -0.04 7.03 7.02 1uemA9 ASN 82 HD22 0.01 -0.07 0.01 -0.04 7.74 7.65 1uemA9 THR 83 H 0.09 0.14 -0.21 -0.55 8.28 7.75 1uemA9 THR 83 HA -0.04 0.04 0.79 -0.75 4.39 4.43 1uemA9 THR 83 HB 0.18 0.16 -0.10 -0.04 4.32 4.51 1uemA9 THR 83 HG23 -0.32 0.01 -0.07 -0.04 1.22 0.81 1uemA9 ILE 84 H -0.14 0.08 0.15 -0.55 8.25 7.79 1uemA9 ILE 84 HA 0.02 0.33 0.77 -0.75 4.18 4.55 1uemA9 ILE 84 HB -0.12 -0.12 0.09 -0.04 1.89 1.70 1uemA9 ILE 84 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.31 1uemA9 ILE 84 HG13 -0.03 -0.01 -0.07 -0.04 1.21 1.06 1uemA9 ILE 84 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.64 1uemA9 ILE 84 HD13 0.02 0.03 -0.34 -0.04 0.88 0.54 1uemA9 TYR 85 H 0.03 0.56 0.35 -0.55 8.29 8.68 1uemA9 TYR 85 HA -0.20 0.19 0.66 -0.75 4.56 4.45 1uemA9 TYR 85 HB2 -0.25 -0.01 -0.04 -0.04 3.06 2.73 1uemA9 TYR 85 HB3 -0.65 0.11 0.05 -0.04 2.98 2.44 1uemA9 TYR 85 HD2 -0.04 0.04 -0.25 -0.04 7.15 6.86 1uemA9 TYR 85 HE2 0.00 0.07 -0.08 -0.04 6.85 6.80 1uemA9 LEU 86 H -0.26 0.47 0.34 -0.55 8.37 8.38 1uemA9 LEU 86 HA -0.15 0.21 0.80 -0.75 4.35 4.46 1uemA9 LEU 86 HB2 -0.33 -0.12 0.11 -0.04 1.64 1.26 1uemA9 LEU 86 HB3 0.22 0.01 0.07 -0.04 1.64 1.90 1uemA9 LEU 86 HG -0.11 -0.04 -0.22 -0.04 1.64 1.24 1uemA9 LEU 86 HD13 -0.34 0.00 -0.06 -0.04 0.93 0.50 1uemA9 LEU 86 HD23 0.01 0.04 -0.13 -0.04 0.89 0.77 1uemA9 PHE 87 H 0.17 0.20 0.20 -0.55 8.34 8.36 1uemA9 PHE 87 HA 0.30 0.37 0.94 -0.75 4.62 5.47 1uemA9 PHE 87 HB2 0.12 -0.05 0.04 -0.04 3.15 3.23 1uemA9 PHE 87 HB3 0.09 0.04 -0.01 -0.04 3.06 3.14 1uemA9 PHE 87 HD2 0.13 0.03 -0.08 -0.04 7.28 7.32 1uemA9 PHE 87 HE2 0.05 0.00 -0.14 -0.04 7.38 7.25 1uemA9 PHE 87 HZ -0.07 -0.00 -0.18 -0.04 7.32 7.03 1uemA9 MET 88 H 0.25 0.65 0.37 -0.55 8.47 9.19 1uemA9 MET 88 HA -0.03 0.23 0.40 -0.75 4.52 4.37 1uemA9 MET 88 HB2 -0.40 -0.07 -0.02 -0.04 2.15 1.62 1uemA9 MET 88 HB3 -0.22 0.08 0.13 -0.04 2.03 1.98 1uemA9 MET 88 HG2 -0.04 0.12 -0.05 -0.04 2.63 2.62 1uemA9 MET 88 HG3 -0.43 -0.15 -0.29 -0.04 2.56 1.65 1uemA9 MET 88 HE3 -1.23 -0.02 -0.06 -0.04 2.10 0.74 1uemA9 VAL 89 H -0.19 0.29 0.18 -0.55 8.24 7.98 1uemA9 VAL 89 HA -0.27 0.23 0.98 -0.75 4.13 4.31 1uemA9 VAL 89 HB -0.44 0.07 0.04 -0.04 2.12 1.74 1uemA9 VAL 89 HG13 -0.95 0.01 -0.11 -0.04 0.97 -0.12 1uemA9 VAL 89 HG23 -0.77 -0.01 -0.24 -0.04 0.95 -0.11 1uemA9 ARG 90 H -0.11 0.58 0.33 -0.55 8.46 8.70 1uemA9 ARG 90 HA -0.07 0.26 0.89 -0.75 4.34 4.67 1uemA9 ARG 90 HB2 -0.08 -0.11 -0.01 -0.04 1.90 1.66 1uemA9 ARG 90 HB3 -0.08 -0.02 -0.11 -0.04 1.80 1.54 1uemA9 ARG 90 HG2 -0.10 0.34 -0.10 -0.04 1.67 1.77 1uemA9 ARG 90 HG3 -0.14 -0.06 -0.40 -0.04 1.67 1.02 1uemA9 ARG 90 HD2 -0.12 -0.08 -0.17 -0.04 3.22 2.81 1uemA9 ARG 90 HD3 -0.08 -0.08 -0.12 -0.04 3.22 2.90 1uemA9 ALA 91 H -0.06 0.25 0.19 -0.55 8.40 8.24 1uemA9 ALA 91 HA -0.74 0.14 0.95 -0.75 4.34 3.93 1uemA9 ALA 91 HB3 -0.21 0.03 0.12 -0.04 1.41 1.31 1uemA9 ILE 92 H -0.42 0.72 0.40 -0.55 8.25 8.40 1uemA9 ILE 92 HA -0.13 0.27 1.01 -0.75 4.18 4.58 1uemA9 ILE 92 HB -0.30 -0.10 -0.14 -0.04 1.89 1.32 1uemA9 ILE 92 HG12 -0.06 0.18 0.03 -0.04 1.49 1.60 1uemA9 ILE 92 HG13 -0.10 -0.06 -0.16 -0.04 1.21 0.85 1uemA9 ILE 92 HG23 -0.16 -0.01 -0.16 -0.04 0.93 0.56 1uemA9 ILE 92 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.78 1uemA9 ASN 93 H -0.09 0.66 0.36 -0.55 8.53 8.92 1uemA9 ASN 93 HA -0.09 -0.01 0.83 -0.75 4.76 4.74 1uemA9 ASN 93 HB2 -0.06 0.32 -0.02 -0.04 2.88 3.07 1uemA9 ASN 93 HB3 -0.10 0.01 -0.31 -0.04 2.79 2.35 1uemA9 ASN 93 HD21 -0.04 0.12 -0.13 -0.04 7.03 6.94 1uemA9 ASN 93 HD22 -0.03 -0.09 -0.20 -0.04 7.74 7.38 1uemA9 PRO 94 HA -0.01 0.13 0.46 -0.51 4.44 4.50 1uemA9 PRO 94 HB2 -0.01 0.02 0.19 -0.04 2.28 2.44 1uemA9 PRO 94 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1uemA9 PRO 94 HG2 -0.02 0.00 0.05 -0.04 2.03 2.02 1uemA9 PRO 94 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1uemA9 PRO 94 HD2 -0.04 0.13 0.15 -0.04 3.68 3.89 1uemA9 PRO 94 HD3 -0.04 0.19 0.20 -0.04 3.65 3.96 1uemA9 GLN 95 H -0.03 0.26 -0.93 -0.55 8.47 7.22 1uemA9 GLN 95 HA -0.01 0.14 0.53 -0.75 4.36 4.26 1uemA9 GLN 95 HB2 -0.02 -0.10 -0.01 -0.04 2.15 1.98 1uemA9 GLN 95 HB3 -0.02 -0.00 0.00 -0.04 2.02 1.97 1uemA9 GLN 95 HG2 -0.02 0.05 -0.50 -0.04 2.40 1.89 1uemA9 GLN 95 HG3 -0.01 -0.06 -0.12 -0.04 2.39 2.15 1uemA9 GLN 95 HE21 -0.01 0.48 0.29 -0.04 6.97 7.70 1uemA9 GLN 95 HE22 -0.01 -0.07 0.07 -0.04 7.69 7.64 1uemA9 GLY 96 H -0.03 0.04 0.03 -0.55 8.43 7.92 1uemA9 GLY 96 HA2 -0.02 0.19 0.73 -0.51 4.01 4.39 1uemA9 GLY 96 HA3 -0.03 0.02 0.23 -0.51 4.01 3.71 1uemA9 LEU 97 H -0.04 0.24 0.18 -0.55 8.37 8.20 1uemA9 LEU 97 HA -0.08 0.19 0.78 -0.75 4.35 4.49 1uemA9 LEU 97 HB2 -0.06 0.01 0.02 -0.04 1.64 1.57 1uemA9 LEU 97 HB3 -0.07 0.06 -0.06 -0.04 1.64 1.53 1uemA9 LEU 97 HG -0.04 -0.04 -0.35 -0.04 1.64 1.18 1uemA9 LEU 97 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 1uemA9 LEU 97 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.69 1uemA9 SER 98 H -0.09 0.41 0.20 -0.55 8.46 8.44 1uemA9 SER 98 HA -0.06 0.07 0.44 -0.75 4.49 4.19 1uemA9 SER 98 HB2 -0.04 0.02 -0.25 -0.04 3.95 3.64 1uemA9 SER 98 HB3 -0.06 -0.01 -0.06 -0.04 3.93 3.76 1uemA9 ASP 99 H -0.05 0.13 0.07 -0.55 8.40 8.00 1uemA9 ASP 99 HA -0.07 0.05 0.44 -0.75 4.63 4.29 1uemA9 ASP 99 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.69 1uemA9 ASP 99 HB3 -0.05 0.09 0.05 -0.04 2.70 2.75 1uemA9 PRO 100 HA -0.15 0.04 0.33 -0.51 4.44 4.15 1uemA9 PRO 100 HB2 -0.17 0.09 0.03 -0.04 2.28 2.19 1uemA9 PRO 100 HB3 -0.22 -0.04 0.09 -0.04 2.02 1.81 1uemA9 PRO 100 HG2 -0.09 0.03 0.14 -0.04 2.03 2.07 1uemA9 PRO 100 HG3 -0.12 0.02 0.10 -0.04 2.03 1.98 1uemA9 PRO 100 HD2 -0.08 0.06 0.22 -0.04 3.68 3.84 1uemA9 PRO 100 HD3 -0.11 0.11 0.20 -0.04 3.65 3.81 1uemA9 SER 101 H -0.12 0.15 0.29 -0.55 8.46 8.24 1uemA9 SER 101 HA -0.05 0.18 0.50 -0.75 4.49 4.37 1uemA9 SER 101 HB2 -0.06 0.20 -0.17 -0.04 3.95 3.88 1uemA9 SER 101 HB3 -0.09 0.01 0.12 -0.04 3.93 3.93 1uemA9 PRO 102 HA -0.01 -0.00 0.47 -0.51 4.44 4.39 1uemA9 PRO 102 HB2 0.03 0.06 0.07 -0.04 2.28 2.40 1uemA9 PRO 102 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1uemA9 PRO 102 HG2 0.02 -0.15 0.15 -0.04 2.03 2.01 1uemA9 PRO 102 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 1uemA9 PRO 102 HD2 -0.00 0.13 -0.15 -0.04 3.68 3.62 1uemA9 PRO 102 HD3 -0.01 0.23 0.21 -0.04 3.65 4.03 1uemA9 MET 103 H 0.02 0.04 0.21 -0.55 8.47 8.19 1uemA9 MET 103 HA 0.09 0.24 0.55 -0.75 4.52 4.63 1uemA9 MET 103 HB2 0.07 -0.01 0.14 -0.04 2.15 2.30 1uemA9 MET 103 HB3 0.12 -0.13 0.06 -0.04 2.03 2.04 1uemA9 MET 103 HG2 0.25 0.03 0.00 -0.04 2.63 2.87 1uemA9 MET 103 HG3 0.07 0.07 0.10 -0.04 2.56 2.75 1uemA9 MET 103 HE3 0.19 0.01 -0.01 -0.04 2.10 2.25 1uemA9 SER 104 H 0.17 0.26 0.30 -0.55 8.46 8.64 1uemA9 SER 104 HA 0.12 0.32 0.43 -0.75 4.49 4.60 1uemA9 SER 104 HB2 0.18 0.06 -0.16 -0.04 3.95 3.99 1uemA9 SER 104 HB3 0.23 -0.04 0.09 -0.04 3.93 4.16 1uemA9 ASP 105 H 0.09 -0.12 -0.79 -0.55 8.40 7.04 1uemA9 ASP 105 HA 0.05 -0.02 0.26 -0.75 4.63 4.16 1uemA9 ASP 105 HB2 0.06 0.08 0.10 -0.04 2.71 2.90 1uemA9 ASP 105 HB3 0.06 0.03 0.13 -0.04 2.70 2.89 1uemA9 PRO 106 HA -0.00 0.18 0.53 -0.51 4.44 4.63 1uemA9 PRO 106 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.21 1uemA9 PRO 106 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 1uemA9 PRO 106 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 1uemA9 PRO 106 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 1uemA9 PRO 106 HD2 0.02 0.13 0.19 -0.04 3.68 3.97 1uemA9 PRO 106 HD3 0.01 0.06 0.16 -0.04 3.65 3.85 1uemA9 VAL 107 H 0.06 0.56 0.41 -0.55 8.24 8.71 1uemA9 VAL 107 HA 0.08 0.12 0.80 -0.75 4.13 4.37 1uemA9 VAL 107 HB 0.17 0.00 -0.04 -0.04 2.12 2.21 1uemA9 VAL 107 HG13 0.12 0.02 -0.23 -0.04 0.97 0.85 1uemA9 VAL 107 HG23 0.33 0.02 0.02 -0.04 0.95 1.27 1uemA9 ARG 108 H 0.08 0.16 0.16 -0.55 8.46 8.30 1uemA9 ARG 108 HA 0.10 0.22 0.74 -0.75 4.34 4.65 1uemA9 ARG 108 HB2 0.04 -0.05 -0.04 -0.04 1.90 1.81 1uemA9 ARG 108 HB3 0.05 0.01 0.00 -0.04 1.80 1.82 1uemA9 ARG 108 HG2 0.05 0.07 -0.18 -0.04 1.67 1.58 1uemA9 ARG 108 HG3 0.03 -0.07 -0.33 -0.04 1.67 1.26 1uemA9 ARG 108 HD2 0.02 -0.05 -0.09 -0.04 3.22 3.07 1uemA9 ARG 108 HD3 0.03 0.06 -0.09 -0.04 3.22 3.18 1uemA9 THR 109 H 0.14 0.49 0.24 -0.55 8.28 8.60 1uemA9 THR 109 HA 0.09 0.08 0.52 -0.75 4.39 4.33 1uemA9 THR 109 HB 0.08 0.03 0.07 -0.04 4.32 4.46 1uemA9 THR 109 HG23 0.19 0.02 -0.10 -0.04 1.22 1.29 1uemA9 GLN 110 H 0.05 0.52 0.04 -0.55 8.47 8.54 1uemA9 GLN 110 HA 0.03 0.14 0.60 -0.75 4.36 4.38 1uemA9 GLN 110 HB2 0.02 -0.11 -0.40 -0.04 2.15 1.63 1uemA9 GLN 110 HB3 0.02 -0.07 0.08 -0.04 2.02 2.01 1uemA9 GLN 110 HG2 0.03 0.05 -0.21 -0.04 2.40 2.23 1uemA9 GLN 110 HG3 0.02 0.04 -0.22 -0.04 2.39 2.19 1uemA9 GLN 110 HE21 0.01 0.10 0.04 -0.04 6.97 7.08 1uemA9 GLN 110 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1uemA9 ASP 111 H 0.02 0.10 0.14 -0.55 8.40 8.12 1uemA9 ASP 111 HA 0.02 0.12 0.61 -0.75 4.63 4.63 1uemA9 ASP 111 HB2 0.01 0.02 0.16 -0.04 2.71 2.85 1uemA9 ASP 111 HB3 0.01 0.05 0.16 -0.04 2.70 2.89 1uemA9 SER 112 H 0.01 0.16 0.17 -0.55 8.46 8.27 1uemA9 SER 112 HA 0.01 0.13 0.76 -0.75 4.49 4.64 1uemA9 SER 112 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 1uemA9 SER 112 HB3 0.01 0.11 0.04 -0.04 3.93 4.05 1uemA9 GLY 113 H 0.01 -0.05 -0.06 -0.55 8.43 7.79 1uemA9 GLY 113 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1uemA9 GLY 113 HA3 0.01 0.04 0.37 -0.51 4.01 3.91 1uemA9 PRO 114 HA 0.00 0.18 0.68 -0.51 4.44 4.79 1uemA9 PRO 114 HB2 0.00 0.02 0.12 -0.04 2.28 2.38 1uemA9 PRO 114 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 1uemA9 PRO 114 HG2 0.00 0.02 -0.08 -0.04 2.03 1.93 1uemA9 PRO 114 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 1uemA9 PRO 114 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 1uemA9 PRO 114 HD3 0.00 0.09 0.10 -0.04 3.65 3.81 1uemA9 SER 115 H 0.00 0.11 -0.22 -0.55 8.46 7.81 1uemA9 SER 115 HA 0.00 -0.11 0.20 -0.75 4.49 3.83 1uemA9 SER 115 HB2 0.00 0.12 0.11 -0.04 3.95 4.14 1uemA9 SER 115 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 1uemA9 SER 116 H 0.00 -0.01 0.15 -0.55 8.46 8.06 1uemA9 SER 116 HA 0.00 0.11 0.56 -0.75 4.49 4.41 1uemA9 SER 116 HB2 0.00 0.00 0.13 -0.04 3.95 4.05 1uemA9 SER 116 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 1uemA9 GLY 117 H 0.00 0.14 0.06 -0.55 8.43 8.08 1uemA9 GLY 117 HA2 -0.00 0.14 0.24 -0.51 4.01 3.87 1uemA9 GLY 117 HA3 0.00 0.09 0.20 -0.51 4.01 3.80