============================================================================= 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. HIS 23 0.900 -95.233 -93.414 34.413 -99.200 -91.000 HIS 31 0.900 -97.880 -78.831 41.293 -99.200 -91.000 PHE 47 1.000 -96.810 -58.376 49.386 -99.200 -91.000 TYR 76 0.840 -108.695 -60.053 88.420 -99.200 -91.000 PHE 87 1.000 -107.401 -79.329 93.036 -99.200 -91.000 TYR 106 0.840 -100.995 -60.762 88.879 -99.200 -91.000 HIS 124 0.900 -105.720 -63.507 93.346 -99.200 -91.000 PHE 126 1.000 -114.439 -66.687 95.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x9uP1 ASP 5 HA 0.00 -0.06 0.20 -0.75 4.63 4.02 2x9uP1 ASP 5 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 2x9uP1 ASP 5 HB3 0.00 -0.06 0.14 -0.04 2.70 2.73 2x9uP1 LEU 6 H -0.00 0.28 0.10 -0.55 8.37 8.21 2x9uP1 LEU 6 HA -0.00 -0.02 0.37 -0.75 4.35 3.95 2x9uP1 LEU 6 HB2 -0.00 -0.11 0.14 -0.04 1.64 1.62 2x9uP1 LEU 6 HB3 -0.00 0.20 -0.24 -0.04 1.64 1.56 2x9uP1 LEU 6 HG -0.00 0.04 -0.46 -0.04 1.64 1.18 2x9uP1 LEU 6 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.73 2x9uP1 LEU 6 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.70 2x9uP1 ARG 7 H -0.00 0.08 0.13 -0.55 8.46 8.12 2x9uP1 ARG 7 HA -0.00 0.06 0.47 -0.75 4.34 4.11 2x9uP1 ARG 7 HB2 -0.00 0.02 0.15 -0.04 1.90 2.03 2x9uP1 ARG 7 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.80 2x9uP1 ARG 7 HG2 -0.00 -0.01 0.13 -0.04 1.67 1.75 2x9uP1 ARG 7 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 2x9uP1 ARG 7 HD2 -0.00 -0.05 -0.11 -0.04 3.22 3.02 2x9uP1 ARG 7 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 2x9uP1 PRO 8 HA -0.00 0.05 0.58 -0.51 4.44 4.56 2x9uP1 PRO 8 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 2x9uP1 PRO 8 HB3 -0.00 0.00 0.10 -0.04 2.02 2.07 2x9uP1 PRO 8 HG2 -0.00 0.07 -0.01 -0.04 2.03 2.05 2x9uP1 PRO 8 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 2x9uP1 PRO 8 HD2 -0.00 -0.04 0.18 -0.04 3.68 3.78 2x9uP1 PRO 8 HD3 -0.00 0.10 0.10 -0.04 3.65 3.81 2x9uP1 ASN 9 H -0.00 0.05 0.15 -0.55 8.53 8.19 2x9uP1 ASN 9 HA -0.00 -0.07 0.35 -0.75 4.76 4.29 2x9uP1 ASN 9 HB2 -0.00 -0.06 0.01 -0.04 2.88 2.79 2x9uP1 ASN 9 HB3 -0.00 0.10 -0.05 -0.04 2.79 2.80 2x9uP1 ASN 9 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 2x9uP1 ASN 9 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 2x9uP1 PRO 10 HA -0.00 0.08 0.53 -0.51 4.44 4.54 2x9uP1 PRO 10 HB2 -0.00 -0.06 0.05 -0.04 2.28 2.23 2x9uP1 PRO 10 HB3 -0.00 0.16 0.07 -0.04 2.02 2.21 2x9uP1 PRO 10 HG2 -0.00 -0.09 -0.16 -0.04 2.03 1.74 2x9uP1 PRO 10 HG3 -0.00 0.11 0.06 -0.04 2.03 2.16 2x9uP1 PRO 10 HD2 -0.00 -0.16 0.04 -0.04 3.68 3.52 2x9uP1 PRO 10 HD3 -0.00 0.40 -0.60 -0.04 3.65 3.40 2x9uP1 GLY 11 H -0.00 -0.08 -0.34 -0.55 8.43 7.46 2x9uP1 GLY 11 HA2 -0.00 -0.07 0.26 -0.51 4.01 3.68 2x9uP1 GLY 11 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.64 2x9uP1 ALA 12 H -0.00 -0.01 0.10 -0.55 8.40 7.94 2x9uP1 ALA 12 HA -0.00 0.05 0.40 -0.75 4.34 4.04 2x9uP1 ALA 12 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 2x9uP1 ASN 13 H -0.00 0.05 0.12 -0.55 8.53 8.16 2x9uP1 ASN 13 HA -0.00 0.22 0.69 -0.75 4.76 4.91 2x9uP1 ASN 13 HB2 -0.00 -0.09 0.15 -0.04 2.88 2.90 2x9uP1 ASN 13 HB3 -0.00 0.12 0.07 -0.04 2.79 2.94 2x9uP1 ASN 13 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 2x9uP1 ASN 13 HD22 0.00 0.05 0.03 -0.04 7.74 7.78 2x9uP1 LYS 14 H -0.00 0.11 0.09 -0.55 8.42 8.07 2x9uP1 LYS 14 HA -0.00 0.02 0.39 -0.75 4.32 3.97 2x9uP1 LYS 14 HB2 0.00 -0.04 -0.06 -0.04 1.87 1.73 2x9uP1 LYS 14 HB3 -0.00 0.04 0.08 -0.04 1.79 1.86 2x9uP1 LYS 14 HG2 -0.00 0.02 0.08 -0.04 1.46 1.52 2x9uP1 LYS 14 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 2x9uP1 LYS 14 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 2x9uP1 LYS 14 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2x9uP1 LYS 14 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 2x9uP1 LYS 14 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2x9uP1 ARG 15 H -0.00 0.09 0.06 -0.55 8.46 8.05 2x9uP1 ARG 15 HA -0.00 0.05 1.00 -0.75 4.34 4.64 2x9uP1 ARG 15 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 2x9uP1 ARG 15 HB3 0.00 0.02 -0.02 -0.04 1.80 1.76 2x9uP1 ARG 15 HG2 -0.00 0.03 -0.12 -0.04 1.67 1.54 2x9uP1 ARG 15 HG3 0.00 -0.07 0.00 -0.04 1.67 1.56 2x9uP1 ARG 15 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 2x9uP1 ARG 15 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2x9uP1 ARG 16 H -0.00 -0.03 0.22 -0.55 8.46 8.11 2x9uP1 ARG 16 HA -0.00 0.20 0.82 -0.75 4.34 4.61 2x9uP1 ARG 16 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.93 2x9uP1 ARG 16 HB3 -0.00 0.11 -0.07 -0.04 1.80 1.80 2x9uP1 ARG 16 HG2 -0.00 0.05 -0.02 -0.04 1.67 1.66 2x9uP1 ARG 16 HG3 -0.00 -0.09 0.10 -0.04 1.67 1.63 2x9uP1 ARG 16 HD2 -0.00 0.03 -0.12 -0.04 3.22 3.09 2x9uP1 ARG 16 HD3 -0.00 -0.32 -1.03 -0.04 3.22 1.84 2x9uP1 LYS 17 H -0.00 -0.03 0.19 -0.55 8.42 8.02 2x9uP1 LYS 17 HA -0.00 0.00 0.36 -0.75 4.32 3.92 2x9uP1 LYS 17 HB2 -0.00 -0.07 -0.06 -0.04 1.87 1.70 2x9uP1 LYS 17 HB3 -0.00 0.13 -0.27 -0.04 1.79 1.61 2x9uP1 LYS 17 HG2 -0.00 0.15 0.11 -0.04 1.46 1.67 2x9uP1 LYS 17 HG3 -0.00 -0.04 0.10 -0.04 1.46 1.48 2x9uP1 LYS 17 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.56 2x9uP1 LYS 17 HD3 -0.00 0.02 -0.08 -0.04 1.68 1.58 2x9uP1 LYS 17 HE2 -0.00 0.11 0.00 -0.04 2.99 3.06 2x9uP1 LYS 17 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2x9uP1 ARG 18 H -0.00 0.21 -0.48 -0.55 8.46 7.64 2x9uP1 ARG 18 HA -0.00 0.06 0.32 -0.75 4.34 3.97 2x9uP1 ARG 18 HB2 -0.00 -0.09 -0.01 -0.04 1.90 1.76 2x9uP1 ARG 18 HB3 -0.00 -0.02 -0.08 -0.04 1.80 1.66 2x9uP1 ARG 18 HG2 -0.00 0.08 0.07 -0.04 1.67 1.77 2x9uP1 ARG 18 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 2x9uP1 ARG 18 HD2 0.00 0.03 0.09 -0.04 3.22 3.30 2x9uP1 ARG 18 HD3 0.00 0.01 0.04 -0.04 3.22 3.22 2x9uP1 VAL 19 H -0.00 -0.15 -0.66 -0.55 8.24 6.87 2x9uP1 VAL 19 HA -0.00 -0.14 0.37 -0.75 4.13 3.60 2x9uP1 VAL 19 HB -0.01 0.04 0.13 -0.04 2.12 2.24 2x9uP1 VAL 19 HG13 -0.01 -0.05 0.03 -0.04 0.97 0.90 2x9uP1 VAL 19 HG23 -0.00 -0.02 0.17 -0.04 0.95 1.06 2x9uP1 GLY 20 H -0.00 -0.05 0.26 -0.55 8.43 8.09 2x9uP1 GLY 20 HA2 -0.00 0.10 0.48 -0.51 4.01 4.07 2x9uP1 GLY 20 HA3 -0.00 -0.07 0.41 -0.51 4.01 3.84 2x9uP1 ARG 21 H -0.00 0.17 0.09 -0.55 8.46 8.16 2x9uP1 ARG 21 HA -0.01 0.18 0.95 -0.75 4.34 4.71 2x9uP1 ARG 21 HB2 -0.01 -0.00 -0.09 -0.04 1.90 1.75 2x9uP1 ARG 21 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.84 2x9uP1 ARG 21 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.61 2x9uP1 ARG 21 HG3 -0.02 0.02 -0.01 -0.04 1.67 1.62 2x9uP1 ARG 21 HD2 -0.04 0.01 -0.10 -0.04 3.22 3.05 2x9uP1 ARG 21 HD3 -0.05 -0.04 -0.06 -0.04 3.22 3.03 2x9uP1 GLY 22 H -0.01 0.17 0.07 -0.55 8.43 8.11 2x9uP1 GLY 22 HA2 -0.00 0.22 0.79 -0.51 4.01 4.50 2x9uP1 GLY 22 HA3 -0.00 -0.01 0.28 -0.51 4.01 3.77 2x9uP1 PRO 23 HA -0.00 0.09 1.03 -0.51 4.44 5.05 2x9uP1 PRO 23 HB2 -0.00 0.04 0.20 -0.04 2.28 2.48 2x9uP1 PRO 23 HB3 -0.01 -0.07 0.11 -0.04 2.02 2.01 2x9uP1 PRO 23 HG2 -0.00 0.07 -0.07 -0.04 2.03 1.99 2x9uP1 PRO 23 HG3 -0.02 0.04 -0.37 -0.04 2.03 1.65 2x9uP1 PRO 23 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 2x9uP1 PRO 23 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2x9uP1 GLY 24 H 0.00 0.20 -0.23 -0.55 8.43 7.86 2x9uP1 GLY 24 HA2 0.00 0.06 0.53 -0.51 4.01 4.09 2x9uP1 GLY 24 HA3 0.00 0.03 0.26 -0.51 4.01 3.80 2x9uP1 SER 25 H 0.01 0.11 -0.06 -0.55 8.46 7.97 2x9uP1 SER 25 HA 0.01 0.01 0.27 -0.75 4.49 4.03 2x9uP1 SER 25 HB2 0.03 -0.12 0.13 -0.04 3.95 3.96 2x9uP1 SER 25 HB3 0.02 0.51 0.64 -0.04 3.93 5.06 2x9uP1 GLY 26 H 0.02 0.17 0.10 -0.55 8.43 8.17 2x9uP1 GLY 26 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 2x9uP1 GLY 26 HA3 0.00 0.05 0.32 -0.51 4.01 3.88 2x9uP1 HIS 27 H 0.10 0.05 -0.29 -0.55 8.41 7.72 2x9uP1 HIS 27 HA -0.01 0.21 1.12 -0.75 4.63 5.20 2x9uP1 HIS 27 HB2 -0.00 -0.06 -0.01 -0.04 3.26 3.15 2x9uP1 HIS 27 HB3 -0.01 0.02 0.07 -0.04 3.20 3.24 2x9uP1 HIS 27 HD2 -0.01 0.04 -0.16 -0.04 6.97 6.80 2x9uP1 HIS 27 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 2x9uP1 GLY 28 H 0.05 0.23 0.08 -0.55 8.43 8.24 2x9uP1 GLY 28 HA2 0.11 0.03 0.33 -0.51 4.01 3.97 2x9uP1 GLY 28 HA3 0.07 0.20 0.90 -0.51 4.01 4.66 2x9uP1 LYS 29 H 0.01 0.23 -0.12 -0.55 8.42 7.99 2x9uP1 LYS 29 HA -0.01 0.17 0.88 -0.75 4.32 4.60 2x9uP1 LYS 29 HB2 -0.01 0.06 0.23 -0.04 1.87 2.10 2x9uP1 LYS 29 HB3 -0.03 -0.39 0.24 -0.04 1.79 1.57 2x9uP1 LYS 29 HG2 -0.06 0.08 -0.03 -0.04 1.46 1.41 2x9uP1 LYS 29 HG3 -0.04 0.09 -0.25 -0.04 1.46 1.22 2x9uP1 LYS 29 HD2 0.01 -0.26 -0.07 -0.04 1.69 1.33 2x9uP1 LYS 29 HD3 -0.01 0.20 -0.01 -0.04 1.68 1.82 2x9uP1 LYS 29 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2x9uP1 LYS 29 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.92 2x9uP1 THR 30 H -0.01 0.17 -0.17 -0.55 8.28 7.72 2x9uP1 THR 30 HA 0.00 0.00 0.32 -0.75 4.39 3.96 2x9uP1 THR 30 HB -0.01 -0.01 -0.08 -0.04 4.32 4.18 2x9uP1 THR 30 HG23 -0.00 -0.12 -0.18 -0.04 1.22 0.88 2x9uP1 ALA 31 H -0.00 0.05 0.04 -0.55 8.40 7.94 2x9uP1 ALA 31 HA 0.00 0.05 0.31 -0.75 4.34 3.94 2x9uP1 ALA 31 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2x9uP1 THR 32 H 0.00 -0.00 0.08 -0.55 8.28 7.82 2x9uP1 THR 32 HA 0.01 -0.06 0.29 -0.75 4.39 3.88 2x9uP1 THR 32 HB 0.02 0.29 -0.27 -0.04 4.32 4.32 2x9uP1 THR 32 HG23 0.01 -0.04 -0.04 -0.04 1.22 1.11 2x9uP1 ARG 33 H 0.00 0.21 -0.23 -0.55 8.46 7.89 2x9uP1 ARG 33 HA -0.00 0.08 0.23 -0.75 4.34 3.89 2x9uP1 ARG 33 HB2 0.01 0.10 -0.28 -0.04 1.90 1.69 2x9uP1 ARG 33 HB3 0.02 -0.03 0.40 -0.04 1.80 2.15 2x9uP1 ARG 33 HG2 0.01 -0.09 -0.01 -0.04 1.67 1.54 2x9uP1 ARG 33 HG3 -0.00 -0.06 -0.09 -0.04 1.67 1.48 2x9uP1 ARG 33 HD2 0.00 0.17 0.06 -0.04 3.22 3.40 2x9uP1 ARG 33 HD3 0.01 -0.06 0.00 -0.04 3.22 3.12 2x9uP1 GLY 34 H -0.03 0.04 0.07 -0.55 8.43 7.97 2x9uP1 GLY 34 HA2 -0.11 -0.03 0.31 -0.51 4.01 3.68 2x9uP1 GLY 34 HA3 -0.12 0.01 0.33 -0.51 4.01 3.72 2x9uP1 HIS 35 H 0.02 0.04 -0.39 -0.55 8.41 7.52 2x9uP1 HIS 35 HA 0.00 -0.06 0.25 -0.75 4.63 4.08 2x9uP1 HIS 35 HB2 0.00 0.19 0.02 -0.04 3.26 3.44 2x9uP1 HIS 35 HB3 0.00 -0.22 0.16 -0.04 3.20 3.10 2x9uP1 HIS 35 HD2 0.01 -0.03 0.09 -0.04 6.97 6.98 2x9uP1 HIS 35 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 2x9uP1 LYS 36 H 0.09 0.03 0.08 -0.55 8.42 8.07 2x9uP1 LYS 36 HA 0.03 -0.07 0.29 -0.75 4.32 3.81 2x9uP1 LYS 36 HB2 0.04 0.30 0.16 -0.04 1.87 2.32 2x9uP1 LYS 36 HB3 0.03 -0.17 0.12 -0.04 1.79 1.72 2x9uP1 LYS 36 HG2 0.06 -0.14 -0.21 -0.04 1.46 1.13 2x9uP1 LYS 36 HG3 0.09 0.31 -0.82 -0.04 1.46 1.00 2x9uP1 LYS 36 HD2 0.03 0.25 -0.03 -0.04 1.69 1.91 2x9uP1 LYS 36 HD3 0.03 -0.12 -0.07 -0.04 1.68 1.48 2x9uP1 LYS 36 HE2 0.04 -0.14 -0.10 -0.04 2.99 2.75 2x9uP1 LYS 36 HE3 0.06 0.10 -0.11 -0.04 2.99 3.00 2x9uP1 GLY 37 H 0.02 -0.11 0.15 -0.55 8.43 7.95 2x9uP1 GLY 37 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 2x9uP1 GLY 37 HA3 0.02 0.20 0.78 -0.51 4.01 4.50 2x9uP1 GLN 38 H 0.01 -0.24 0.10 -0.55 8.47 7.79 2x9uP1 GLN 38 HA 0.00 0.24 0.87 -0.75 4.36 4.72 2x9uP1 GLN 38 HB2 -0.00 0.11 0.06 -0.04 2.15 2.28 2x9uP1 GLN 38 HB3 0.00 0.07 -0.10 -0.04 2.02 1.95 2x9uP1 GLN 38 HG2 0.00 -0.09 -0.01 -0.04 2.40 2.27 2x9uP1 GLN 38 HG3 -0.00 -0.31 0.07 -0.04 2.39 2.11 2x9uP1 GLN 38 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 2x9uP1 GLN 38 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2x9uP1 LYS 39 H -0.00 0.20 0.07 -0.55 8.42 8.13 2x9uP1 LYS 39 HA 0.00 0.00 0.36 -0.75 4.32 3.93 2x9uP1 LYS 39 HB2 -0.00 0.08 -0.29 -0.04 1.87 1.62 2x9uP1 LYS 39 HB3 -0.00 0.00 -0.08 -0.04 1.79 1.66 2x9uP1 LYS 39 HG2 -0.00 0.08 0.20 -0.04 1.46 1.70 2x9uP1 LYS 39 HG3 -0.00 0.02 0.08 -0.04 1.46 1.52 2x9uP1 LYS 39 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 2x9uP1 LYS 39 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 2x9uP1 LYS 39 HE2 0.00 0.05 0.08 -0.04 2.99 3.08 2x9uP1 LYS 39 HE3 -0.00 0.07 0.03 -0.04 2.99 3.04 2x9uP1 SER 40 H -0.00 0.10 0.12 -0.55 8.46 8.13 2x9uP1 SER 40 HA -0.01 0.05 0.30 -0.75 4.49 4.09 2x9uP1 SER 40 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 2x9uP1 SER 40 HB3 -0.01 0.09 0.42 -0.04 3.93 4.40 2x9uP1 ARG 41 H 0.00 0.05 -0.05 -0.55 8.46 7.90 2x9uP1 ARG 41 HA 0.00 0.14 0.52 -0.75 4.34 4.24 2x9uP1 ARG 41 HB2 0.01 0.03 0.21 -0.04 1.90 2.11 2x9uP1 ARG 41 HB3 0.01 0.14 0.07 -0.04 1.80 1.98 2x9uP1 ARG 41 HG2 0.00 -0.17 -0.50 -0.04 1.67 0.95 2x9uP1 ARG 41 HG3 0.01 -0.20 -0.02 -0.04 1.67 1.42 2x9uP1 ARG 41 HD2 -0.01 0.01 -0.14 -0.04 3.22 3.04 2x9uP1 ARG 41 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.19 2x9uP1 SER 42 H 0.00 -0.03 0.01 -0.55 8.46 7.90 2x9uP1 SER 42 HA 0.01 0.22 0.65 -0.75 4.49 4.61 2x9uP1 SER 42 HB2 -0.00 0.08 -0.06 -0.04 3.95 3.92 2x9uP1 SER 42 HB3 0.00 0.13 0.05 -0.04 3.93 4.07 2x9uP1 GLY 43 H -0.00 -0.24 0.25 -0.55 8.43 7.90 2x9uP1 GLY 43 HA2 0.00 0.21 0.68 -0.51 4.01 4.39 2x9uP1 GLY 43 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 2x9uP1 GLY 44 H -0.00 -0.37 0.18 -0.55 8.43 7.69 2x9uP1 GLY 44 HA2 0.00 0.01 0.26 -0.51 4.01 3.76 2x9uP1 GLY 44 HA3 0.00 0.34 0.98 -0.51 4.01 4.82 2x9uP1 LEU 45 H 0.00 0.12 0.06 -0.55 8.37 8.01 2x9uP1 LEU 45 HA -0.01 0.18 0.74 -0.75 4.35 4.51 2x9uP1 LEU 45 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 2x9uP1 LEU 45 HB3 0.01 -0.36 0.20 -0.04 1.64 1.45 2x9uP1 LEU 45 HG -0.01 0.12 -0.00 -0.04 1.64 1.70 2x9uP1 LEU 45 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.88 2x9uP1 LEU 45 HD23 -0.01 0.01 0.09 -0.04 0.89 0.94 2x9uP1 LYS 46 H 0.01 0.06 0.10 -0.55 8.42 8.03 2x9uP1 LYS 46 HA -0.01 0.34 1.06 -0.75 4.32 4.96 2x9uP1 LYS 46 HB2 -0.06 -0.05 0.03 -0.04 1.87 1.74 2x9uP1 LYS 46 HB3 -0.14 -0.03 0.05 -0.04 1.79 1.62 2x9uP1 LYS 46 HG2 -0.21 0.07 0.05 -0.04 1.46 1.33 2x9uP1 LYS 46 HG3 -0.11 0.04 -0.24 -0.04 1.46 1.11 2x9uP1 LYS 46 HD2 -0.23 0.05 -0.03 -0.04 1.69 1.44 2x9uP1 LYS 46 HD3 -0.21 -0.05 -0.02 -0.04 1.68 1.36 2x9uP1 LYS 46 HE2 -0.59 0.00 0.01 -0.04 2.99 2.38 2x9uP1 LYS 46 HE3 -1.03 -0.10 0.03 -0.04 2.99 1.85 2x9uP1 ASP 47 H 0.06 -0.02 -0.08 -0.55 8.40 7.81 2x9uP1 ASP 47 HA 0.08 0.11 0.22 -0.75 4.63 4.28 2x9uP1 ASP 47 HB2 0.26 -0.04 -0.43 -0.04 2.71 2.45 2x9uP1 ASP 47 HB3 0.09 -0.17 -0.46 -0.04 2.70 2.12 2x9uP1 PRO 48 HA 0.08 -0.01 0.15 -0.51 4.44 4.15 2x9uP1 PRO 48 HB2 0.03 0.21 -0.11 -0.04 2.28 2.37 2x9uP1 PRO 48 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 2x9uP1 PRO 48 HG2 0.01 -0.13 0.16 -0.04 2.03 2.04 2x9uP1 PRO 48 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2x9uP1 PRO 48 HD2 0.02 0.17 0.42 -0.04 3.68 4.24 2x9uP1 PRO 48 HD3 0.01 0.08 0.16 -0.04 3.65 3.86 2x9uP1 ARG 49 H 0.01 0.17 -0.01 -0.55 8.46 8.08 2x9uP1 ARG 49 HA -0.00 0.04 0.34 -0.75 4.34 3.97 2x9uP1 ARG 49 HB2 -0.01 -0.10 -0.09 -0.04 1.90 1.65 2x9uP1 ARG 49 HB3 -0.03 0.05 0.07 -0.04 1.80 1.85 2x9uP1 ARG 49 HG2 -0.00 0.03 0.03 -0.04 1.67 1.69 2x9uP1 ARG 49 HG3 0.01 0.00 -0.13 -0.04 1.67 1.51 2x9uP1 ARG 49 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.18 2x9uP1 ARG 49 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.18 2x9uP1 ARG 50 H -0.06 -0.07 0.29 -0.55 8.46 8.07 2x9uP1 ARG 50 HA -0.05 0.15 0.87 -0.75 4.34 4.55 2x9uP1 ARG 50 HB2 -0.19 -0.02 0.03 -0.04 1.90 1.68 2x9uP1 ARG 50 HB3 -0.15 -0.02 0.07 -0.04 1.80 1.67 2x9uP1 ARG 50 HG2 -0.32 -0.01 0.18 -0.04 1.67 1.48 2x9uP1 ARG 50 HG3 -0.76 -0.05 0.13 -0.04 1.67 0.95 2x9uP1 ARG 50 HD2 -0.47 -0.00 -0.00 -0.04 3.22 2.70 2x9uP1 ARG 50 HD3 -0.27 0.02 0.03 -0.04 3.22 2.96 2x9uP1 PHE 51 H -0.10 -0.02 0.16 -0.55 8.34 7.83 2x9uP1 PHE 51 HA -0.00 -0.01 0.20 -0.75 4.62 4.06 2x9uP1 PHE 51 HB2 -0.00 0.07 -0.06 -0.04 3.15 3.12 2x9uP1 PHE 51 HB3 -0.00 -0.14 0.05 -0.04 3.06 2.93 2x9uP1 PHE 51 HD2 -0.00 0.13 0.07 -0.04 7.28 7.43 2x9uP1 PHE 51 HE2 -0.00 0.02 0.02 -0.04 7.38 7.38 2x9uP1 PHE 51 HZ -0.00 0.01 0.01 -0.04 7.32 7.31 2x9uP1 GLU 52 H 0.25 0.05 0.07 -0.55 8.60 8.43 2x9uP1 GLU 52 HA 0.07 -0.10 0.31 -0.75 4.29 3.82 2x9uP1 GLU 52 HB2 0.06 0.07 -0.32 -0.04 2.09 1.87 2x9uP1 GLU 52 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 2x9uP1 GLU 52 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.17 2x9uP1 GLU 52 HG3 -0.03 0.06 -0.03 -0.04 2.34 2.30 2x9uP1 GLY 53 H 0.02 0.28 -0.26 -0.55 8.43 7.92 2x9uP1 GLY 53 HA2 0.01 0.13 0.37 -0.51 4.01 4.01 2x9uP1 GLY 53 HA3 0.02 0.05 0.61 -0.51 4.01 4.18 2x9uP1 GLY 54 H 0.03 0.07 -0.02 -0.55 8.43 7.97 2x9uP1 GLY 54 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 2x9uP1 GLY 54 HA3 0.00 0.22 0.73 -0.51 4.01 4.44 2x9uP1 ARG 55 H 0.02 -0.38 0.05 -0.55 8.46 7.60 2x9uP1 ARG 55 HA 0.01 0.22 0.47 -0.75 4.34 4.29 2x9uP1 ARG 55 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 2x9uP1 ARG 55 HB3 0.02 -0.18 0.24 -0.04 1.80 1.85 2x9uP1 ARG 55 HG2 0.01 0.07 0.05 -0.04 1.67 1.76 2x9uP1 ARG 55 HG3 0.01 0.07 0.02 -0.04 1.67 1.73 2x9uP1 ARG 55 HD2 0.01 -0.05 0.07 -0.04 3.22 3.21 2x9uP1 ARG 55 HD3 0.01 0.07 0.03 -0.04 3.22 3.28 2x9uP1 SER 56 H 0.02 0.11 0.12 -0.55 8.46 8.16 2x9uP1 SER 56 HA 0.02 0.24 0.70 -0.75 4.49 4.70 2x9uP1 SER 56 HB2 0.01 0.03 -0.09 -0.04 3.95 3.86 2x9uP1 SER 56 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 2x9uP1 THR 57 H 0.03 -0.07 0.01 -0.55 8.28 7.71 2x9uP1 THR 57 HA 0.02 0.16 0.38 -0.75 4.39 4.19 2x9uP1 THR 57 HB 0.01 0.19 0.07 -0.04 4.32 4.55 2x9uP1 THR 57 HG23 0.06 0.02 -0.26 -0.04 1.22 1.00 2x9uP1 THR 58 H 0.00 0.15 0.25 -0.55 8.28 8.14 2x9uP1 THR 58 HA 0.00 -0.01 0.45 -0.75 4.39 4.09 2x9uP1 THR 58 HB -0.01 0.04 0.05 -0.04 4.32 4.36 2x9uP1 THR 58 HG23 -0.00 -0.01 0.15 -0.04 1.22 1.31 2x9uP1 LEU 59 H 0.00 0.53 0.23 -0.55 8.37 8.59 2x9uP1 LEU 59 HA -0.01 0.17 0.66 -0.75 4.35 4.41 2x9uP1 LEU 59 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.60 2x9uP1 LEU 59 HB3 0.00 0.03 0.08 -0.04 1.64 1.70 2x9uP1 LEU 59 HG -0.01 0.06 0.13 -0.04 1.64 1.77 2x9uP1 LEU 59 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 2x9uP1 LEU 59 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 2x9uP1 MET 60 H -0.00 -0.09 -0.10 -0.55 8.47 7.73 2x9uP1 MET 60 HA 0.00 0.13 0.54 -0.75 4.52 4.43 2x9uP1 MET 60 HB2 0.00 -0.01 -0.00 -0.04 2.15 2.09 2x9uP1 MET 60 HB3 0.00 0.02 0.00 -0.04 2.03 2.01 2x9uP1 MET 60 HG2 0.00 0.03 -0.02 -0.04 2.63 2.60 2x9uP1 MET 60 HG3 0.00 -0.00 -0.09 -0.04 2.56 2.43 2x9uP1 MET 60 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2x9uP1 ARG 61 H -0.00 -0.00 -0.29 -0.55 8.46 7.61 2x9uP1 ARG 61 HA -0.00 0.01 0.44 -0.75 4.34 4.03 2x9uP1 ARG 61 HB2 -0.01 0.08 -0.11 -0.04 1.90 1.83 2x9uP1 ARG 61 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.81 2x9uP1 ARG 61 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 2x9uP1 ARG 61 HG3 -0.01 -0.14 0.00 -0.04 1.67 1.48 2x9uP1 ARG 61 HD2 -0.01 -0.38 -0.27 -0.04 3.22 2.52 2x9uP1 ARG 61 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2x9uP1 LEU 62 H -0.00 0.05 0.17 -0.55 8.37 8.04 2x9uP1 LEU 62 HA -0.00 0.24 0.61 -0.75 4.35 4.45 2x9uP1 LEU 62 HB2 -0.00 0.03 -0.00 -0.04 1.64 1.62 2x9uP1 LEU 62 HB3 -0.00 0.07 0.05 -0.04 1.64 1.72 2x9uP1 LEU 62 HG -0.00 -0.11 -0.13 -0.04 1.64 1.36 2x9uP1 LEU 62 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2x9uP1 LEU 62 HD23 -0.00 -0.00 0.17 -0.04 0.89 1.02 2x9uP1 PRO 63 HA -0.00 0.14 0.90 -0.51 4.44 4.97 2x9uP1 PRO 63 HB2 -0.00 0.09 0.06 -0.04 2.28 2.39 2x9uP1 PRO 63 HB3 -0.01 0.07 -0.00 -0.04 2.02 2.05 2x9uP1 PRO 63 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 2x9uP1 PRO 63 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 2x9uP1 PRO 63 HD2 -0.00 0.08 0.15 -0.04 3.68 3.87 2x9uP1 PRO 63 HD3 -0.00 0.29 0.06 -0.04 3.65 3.96 2x9uP1 LYS 64 H -0.00 0.29 -0.09 -0.55 8.42 8.06 2x9uP1 LYS 64 HA -0.00 0.09 0.44 -0.75 4.32 4.10 2x9uP1 LYS 64 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 2x9uP1 LYS 64 HB3 -0.00 0.02 0.06 -0.04 1.79 1.83 2x9uP1 LYS 64 HG2 -0.00 -0.02 0.10 -0.04 1.46 1.50 2x9uP1 LYS 64 HG3 -0.00 0.00 0.00 -0.04 1.46 1.42 2x9uP1 LYS 64 HD2 -0.00 0.00 -0.11 -0.04 1.69 1.54 2x9uP1 LYS 64 HD3 -0.00 0.06 -0.87 -0.04 1.68 0.83 2x9uP1 LYS 64 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 2x9uP1 LYS 64 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2x9uP1 ARG 65 H -0.00 -0.04 -0.53 -0.55 8.46 7.34 2x9uP1 ARG 65 HA -0.00 0.07 0.44 -0.75 4.34 4.10 2x9uP1 ARG 65 HB2 -0.00 -0.05 0.08 -0.04 1.90 1.88 2x9uP1 ARG 65 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.85 2x9uP1 ARG 65 HG2 -0.00 0.08 -0.01 -0.04 1.67 1.70 2x9uP1 ARG 65 HG3 -0.00 0.02 0.02 -0.04 1.67 1.67 2x9uP1 ARG 65 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.15 2x9uP1 ARG 65 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 2x9uP1 GLY 66 H -0.00 0.70 0.03 -0.55 8.43 8.62 2x9uP1 GLY 66 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 2x9uP1 GLY 66 HA3 -0.00 -0.03 0.26 -0.51 4.01 3.74 2x9uP1 MET 67 H -0.00 0.03 0.11 -0.55 8.47 8.06 2x9uP1 MET 67 HA 0.00 -0.07 0.32 -0.75 4.52 4.01 2x9uP1 MET 67 HB2 0.00 -0.07 -0.32 -0.04 2.15 1.72 2x9uP1 MET 67 HB3 0.00 0.25 0.45 -0.04 2.03 2.69 2x9uP1 MET 67 HG2 0.00 0.03 0.03 -0.04 2.63 2.65 2x9uP1 MET 67 HG3 0.00 -0.07 -0.02 -0.04 2.56 2.43 2x9uP1 MET 67 HE3 0.00 -0.02 -0.01 -0.04 2.10 2.03 2x9uP1 GLN 68 H -0.00 -0.01 0.10 -0.55 8.47 8.00 2x9uP1 GLN 68 HA -0.00 0.18 0.49 -0.75 4.36 4.26 2x9uP1 GLN 68 HB2 -0.00 -0.06 0.14 -0.04 2.15 2.19 2x9uP1 GLN 68 HB3 -0.00 0.04 -0.00 -0.04 2.02 2.02 2x9uP1 GLN 68 HG2 -0.00 0.08 0.01 -0.04 2.40 2.45 2x9uP1 GLN 68 HG3 -0.00 -0.10 0.04 -0.04 2.39 2.29 2x9uP1 GLN 68 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 2x9uP1 GLN 68 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 2x9uP1 GLY 69 H -0.00 -0.05 -0.05 -0.55 8.43 7.79 2x9uP1 GLY 69 HA2 -0.00 -0.04 0.24 -0.51 4.01 3.71 2x9uP1 GLY 69 HA3 -0.00 0.24 0.66 -0.51 4.01 4.40 2x9uP1 GLN 70 H -0.00 0.14 0.07 -0.55 8.47 8.13 2x9uP1 GLN 70 HA -0.00 0.10 0.61 -0.75 4.36 4.32 2x9uP1 GLN 70 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.20 2x9uP1 GLN 70 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.99 2x9uP1 GLN 70 HG2 -0.00 0.03 0.05 -0.04 2.40 2.44 2x9uP1 GLN 70 HG3 -0.00 -0.05 0.14 -0.04 2.39 2.44 2x9uP1 GLN 70 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 2x9uP1 GLN 70 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 2x9uP1 VAL 71 H -0.00 0.09 0.14 -0.55 8.24 7.92 2x9uP1 VAL 71 HA -0.00 0.14 0.23 -0.75 4.13 3.74 2x9uP1 VAL 71 HB -0.00 -0.01 0.11 -0.04 2.12 2.17 2x9uP1 VAL 71 HG13 -0.00 0.00 0.07 -0.04 0.97 1.00 2x9uP1 VAL 71 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 2x9uP1 PRO 72 HA -0.01 0.03 0.37 -0.51 4.44 4.32 2x9uP1 PRO 72 HB2 -0.00 0.10 -0.06 -0.04 2.28 2.27 2x9uP1 PRO 72 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2x9uP1 PRO 72 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 2x9uP1 PRO 72 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2x9uP1 PRO 72 HD2 -0.00 0.06 -0.14 -0.04 3.68 3.56 2x9uP1 PRO 72 HD3 -0.00 -0.02 0.13 -0.04 3.65 3.72 2x9uP1 GLY 73 H -0.01 0.16 -0.65 -0.55 8.43 7.39 2x9uP1 GLY 73 HA2 -0.01 0.02 0.25 -0.51 4.01 3.77 2x9uP1 GLY 73 HA3 -0.01 0.20 0.91 -0.51 4.01 4.60 2x9uP1 GLU 74 H -0.01 0.09 0.12 -0.55 8.60 8.25 2x9uP1 GLU 74 HA -0.01 0.02 0.43 -0.75 4.29 3.98 2x9uP1 GLU 74 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 2x9uP1 GLU 74 HB3 -0.01 0.02 0.11 -0.04 1.99 2.07 2x9uP1 GLU 74 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 2x9uP1 GLU 74 HG3 -0.02 -0.01 -0.28 -0.04 2.34 1.99 2x9uP1 ILE 75 H -0.01 0.10 0.13 -0.55 8.25 7.92 2x9uP1 ILE 75 HA -0.01 0.15 0.71 -0.75 4.18 4.28 2x9uP1 ILE 75 HB -0.00 -0.04 0.09 -0.04 1.89 1.90 2x9uP1 ILE 75 HG12 -0.00 -0.02 -0.02 -0.04 1.49 1.41 2x9uP1 ILE 75 HG13 -0.00 0.04 -0.05 -0.04 1.21 1.16 2x9uP1 ILE 75 HG23 -0.00 -0.01 -0.35 -0.04 0.93 0.53 2x9uP1 ILE 75 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 2x9uP1 LYS 76 H -0.02 0.15 0.11 -0.55 8.42 8.11 2x9uP1 LYS 76 HA -0.04 0.05 0.40 -0.75 4.32 3.98 2x9uP1 LYS 76 HB2 -0.03 0.03 0.12 -0.04 1.87 1.94 2x9uP1 LYS 76 HB3 -0.03 -0.02 0.17 -0.04 1.79 1.87 2x9uP1 LYS 76 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.32 2x9uP1 LYS 76 HG3 -0.07 0.00 -0.17 -0.04 1.46 1.19 2x9uP1 LYS 76 HD2 -0.08 0.04 -0.01 -0.04 1.69 1.60 2x9uP1 LYS 76 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 2x9uP1 LYS 76 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 2x9uP1 LYS 76 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.82 2x9uP1 ARG 77 H -0.03 0.30 0.27 -0.55 8.46 8.44 2x9uP1 ARG 77 HA -0.01 0.14 0.65 -0.75 4.34 4.38 2x9uP1 ARG 77 HB2 0.02 0.01 0.05 -0.04 1.90 1.94 2x9uP1 ARG 77 HB3 0.01 -0.01 -0.23 -0.04 1.80 1.53 2x9uP1 ARG 77 HG2 0.01 0.07 -0.00 -0.04 1.67 1.70 2x9uP1 ARG 77 HG3 0.02 0.01 -0.30 -0.04 1.67 1.35 2x9uP1 ARG 77 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.12 2x9uP1 ARG 77 HD3 0.04 0.03 -0.07 -0.04 3.22 3.19 2x9uP1 PRO 78 HA 0.16 0.00 0.47 -0.51 4.44 4.57 2x9uP1 PRO 78 HB2 -0.12 0.04 -0.04 -0.04 2.28 2.12 2x9uP1 PRO 78 HB3 0.18 -0.01 0.08 -0.04 2.02 2.23 2x9uP1 PRO 78 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 2x9uP1 PRO 78 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 2x9uP1 PRO 78 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 2x9uP1 PRO 78 HD3 0.02 0.12 0.13 -0.04 3.65 3.88 2x9uP1 ARG 79 H 0.20 0.12 0.21 -0.55 8.46 8.44 2x9uP1 ARG 79 HA 0.02 0.11 0.91 -0.75 4.34 4.63 2x9uP1 ARG 79 HB2 0.04 0.09 0.01 -0.04 1.90 2.00 2x9uP1 ARG 79 HB3 0.03 -0.02 0.07 -0.04 1.80 1.84 2x9uP1 ARG 79 HG2 -0.00 -0.00 0.12 -0.04 1.67 1.75 2x9uP1 ARG 79 HG3 0.12 0.00 0.15 -0.04 1.67 1.90 2x9uP1 ARG 79 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 2x9uP1 ARG 79 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.12 2x9uP1 TYR 80 H 0.15 0.07 0.16 -0.55 8.29 8.13 2x9uP1 TYR 80 HA -0.06 0.32 0.86 -0.75 4.56 4.92 2x9uP1 TYR 80 HB2 -0.01 -0.06 0.06 -0.04 3.06 3.00 2x9uP1 TYR 80 HB3 -0.03 -0.04 -0.15 -0.04 2.98 2.72 2x9uP1 TYR 80 HD2 -0.04 0.04 -0.18 -0.04 7.15 6.93 2x9uP1 TYR 80 HE2 -0.02 -0.01 -0.15 -0.04 6.85 6.63 2x9uP1 GLN 81 H 0.09 0.72 0.29 -0.55 8.47 9.03 2x9uP1 GLN 81 HA 0.05 0.07 0.97 -0.75 4.36 4.70 2x9uP1 GLN 81 HB2 0.03 0.11 -0.05 -0.04 2.15 2.20 2x9uP1 GLN 81 HB3 0.03 0.01 0.02 -0.04 2.02 2.03 2x9uP1 GLN 81 HG2 0.02 0.25 -0.25 -0.04 2.40 2.38 2x9uP1 GLN 81 HG3 0.02 -0.08 0.04 -0.04 2.39 2.33 2x9uP1 GLN 81 HE21 0.03 0.33 0.15 -0.04 6.97 7.44 2x9uP1 GLN 81 HE22 0.03 0.15 -0.09 -0.04 7.69 7.74 2x9uP1 GLY 82 H 0.03 0.08 0.09 -0.55 8.43 8.09 2x9uP1 GLY 82 HA2 -0.00 0.33 0.47 -0.51 4.01 4.30 2x9uP1 GLY 82 HA3 0.00 -0.09 0.32 -0.51 4.01 3.73 2x9uP1 VAL 83 H -0.01 0.11 -0.04 -0.55 8.24 7.74 2x9uP1 VAL 83 HA -0.00 -0.03 0.36 -0.75 4.13 3.70 2x9uP1 VAL 83 HB 0.01 0.15 0.19 -0.04 2.12 2.43 2x9uP1 VAL 83 HG13 -0.02 -0.02 -0.36 -0.04 0.97 0.52 2x9uP1 VAL 83 HG23 0.00 0.01 -0.09 -0.04 0.95 0.82 2x9uP1 ASN 84 H -0.01 0.10 0.07 -0.55 8.53 8.14 2x9uP1 ASN 84 HA -0.01 0.17 0.31 -0.75 4.76 4.48 2x9uP1 ASN 84 HB2 -0.01 -0.04 0.07 -0.04 2.88 2.85 2x9uP1 ASN 84 HB3 -0.01 0.31 0.12 -0.04 2.79 3.17 2x9uP1 ASN 84 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.94 2x9uP1 ASN 84 HD22 -0.01 -0.18 -0.12 -0.04 7.74 7.39 2x9uP1 LEU 85 H -0.01 0.50 0.13 -0.55 8.37 8.44 2x9uP1 LEU 85 HA -0.03 0.03 0.37 -0.75 4.35 3.97 2x9uP1 LEU 85 HB2 -0.01 -0.06 -0.23 -0.04 1.64 1.30 2x9uP1 LEU 85 HB3 -0.02 0.19 -0.37 -0.04 1.64 1.40 2x9uP1 LEU 85 HG 0.01 0.23 0.00 -0.04 1.64 1.84 2x9uP1 LEU 85 HD13 0.01 0.00 -0.28 -0.04 0.93 0.62 2x9uP1 LEU 85 HD23 0.02 -0.03 -0.12 -0.04 0.89 0.72 2x9uP1 LYS 86 H -0.02 0.50 0.12 -0.55 8.42 8.46 2x9uP1 LYS 86 HA -0.03 -0.01 0.32 -0.75 4.32 3.85 2x9uP1 LYS 86 HB2 -0.02 -0.08 -0.07 -0.04 1.87 1.66 2x9uP1 LYS 86 HB3 -0.02 0.04 -0.04 -0.04 1.79 1.74 2x9uP1 LYS 86 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.30 2x9uP1 LYS 86 HG3 -0.01 0.30 -0.43 -0.04 1.46 1.28 2x9uP1 LYS 86 HD2 -0.01 -0.07 -0.11 -0.04 1.69 1.46 2x9uP1 LYS 86 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.55 2x9uP1 LYS 86 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2x9uP1 LYS 86 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2x9uP1 ASP 87 H -0.04 0.07 -0.82 -0.55 8.40 7.06 2x9uP1 ASP 87 HA -0.04 0.03 0.41 -0.75 4.63 4.28 2x9uP1 ASP 87 HB2 -0.04 0.12 0.12 -0.04 2.71 2.87 2x9uP1 ASP 87 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.64 2x9uP1 LEU 88 H -0.11 0.16 0.05 -0.55 8.37 7.92 2x9uP1 LEU 88 HA -0.52 -0.07 0.27 -0.75 4.35 3.27 2x9uP1 LEU 88 HB2 -0.12 0.11 0.07 -0.04 1.64 1.66 2x9uP1 LEU 88 HB3 -0.20 0.05 -0.08 -0.04 1.64 1.37 2x9uP1 LEU 88 HG -0.08 -0.06 -0.02 -0.04 1.64 1.44 2x9uP1 LEU 88 HD13 -0.05 -0.06 -0.00 -0.04 0.93 0.77 2x9uP1 LEU 88 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 2x9uP1 ALA 89 H -0.14 0.34 -0.53 -0.55 8.40 7.52 2x9uP1 ALA 89 HA -0.12 -0.01 0.26 -0.75 4.34 3.72 2x9uP1 ALA 89 HB3 -0.07 0.00 0.03 -0.04 1.41 1.33 2x9uP1 ARG 90 H -0.19 0.53 -0.20 -0.55 8.46 8.05 2x9uP1 ARG 90 HA -0.02 -0.08 0.34 -0.75 4.34 3.82 2x9uP1 ARG 90 HB2 -0.05 0.04 0.07 -0.04 1.90 1.92 2x9uP1 ARG 90 HB3 -0.27 -0.01 -0.04 -0.04 1.80 1.43 2x9uP1 ARG 90 HG2 0.35 0.00 -0.15 -0.04 1.67 1.84 2x9uP1 ARG 90 HG3 0.11 -0.04 0.04 -0.04 1.67 1.73 2x9uP1 ARG 90 HD2 0.43 -0.02 -0.06 -0.04 3.22 3.53 2x9uP1 ARG 90 HD3 0.15 -0.02 -0.04 -0.04 3.22 3.27 2x9uP1 PHE 91 H -0.78 0.55 -0.18 -0.55 8.34 7.38 2x9uP1 PHE 91 HA 0.00 0.15 1.12 -0.75 4.62 5.13 2x9uP1 PHE 91 HB2 0.00 0.12 -0.04 -0.04 3.15 3.19 2x9uP1 PHE 91 HB3 0.00 -0.03 -0.03 -0.04 3.06 2.96 2x9uP1 PHE 91 HD2 0.00 0.01 -0.25 -0.04 7.28 7.01 2x9uP1 PHE 91 HE2 0.00 -0.10 -0.08 -0.04 7.38 7.16 2x9uP1 PHE 91 HZ 0.00 -0.11 -0.08 -0.04 7.32 7.09 2x9uP1 GLU 92 H 0.15 0.05 0.15 -0.55 8.60 8.40 2x9uP1 GLU 92 HA 0.05 0.22 0.67 -0.75 4.29 4.49 2x9uP1 GLU 92 HB2 0.04 0.05 0.05 -0.04 2.09 2.19 2x9uP1 GLU 92 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 2x9uP1 GLU 92 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 2x9uP1 GLU 92 HG3 0.04 -0.15 0.16 -0.04 2.34 2.34 2x9uP1 GLY 93 H 0.05 0.16 0.19 -0.55 8.43 8.27 2x9uP1 GLY 93 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 2x9uP1 GLY 93 HA3 0.06 0.14 0.75 -0.51 4.01 4.45 2x9uP1 GLU 94 H 0.05 0.17 0.12 -0.55 8.60 8.39 2x9uP1 GLU 94 HA 0.06 0.31 1.06 -0.75 4.29 4.96 2x9uP1 GLU 94 HB2 0.03 -0.08 0.03 -0.04 2.09 2.02 2x9uP1 GLU 94 HB3 0.03 -0.03 0.15 -0.04 1.99 2.10 2x9uP1 GLU 94 HG2 0.04 0.05 -0.30 -0.04 2.34 2.09 2x9uP1 GLU 94 HG3 0.04 0.05 -0.11 -0.04 2.34 2.28 2x9uP1 VAL 95 H 0.10 0.41 0.13 -0.55 8.24 8.33 2x9uP1 VAL 95 HA 0.17 0.09 0.55 -0.75 4.13 4.19 2x9uP1 VAL 95 HB 0.37 -0.02 -0.01 -0.04 2.12 2.41 2x9uP1 VAL 95 HG13 0.13 0.05 -0.12 -0.04 0.97 1.00 2x9uP1 VAL 95 HG23 0.08 -0.02 -0.18 -0.04 0.95 0.79 2x9uP1 THR 96 H 0.07 0.25 0.22 -0.55 8.28 8.27 2x9uP1 THR 96 HA 0.02 0.27 0.77 -0.75 4.39 4.69 2x9uP1 THR 96 HB -0.00 0.01 0.17 -0.04 4.32 4.46 2x9uP1 THR 96 HG23 0.02 -0.00 -0.29 -0.04 1.22 0.90 2x9uP1 PRO 97 HA 0.03 0.03 0.47 -0.51 4.44 4.46 2x9uP1 PRO 97 HB2 0.04 0.05 0.00 -0.04 2.28 2.34 2x9uP1 PRO 97 HB3 0.05 -0.03 0.10 -0.04 2.02 2.10 2x9uP1 PRO 97 HG2 -0.05 0.04 0.03 -0.04 2.03 2.01 2x9uP1 PRO 97 HG3 -0.03 0.05 0.09 -0.04 2.03 2.09 2x9uP1 PRO 97 HD2 -0.02 0.08 0.18 -0.04 3.68 3.87 2x9uP1 PRO 97 HD3 -0.05 0.54 0.29 -0.04 3.65 4.39 2x9uP1 GLU 98 H 0.03 0.12 0.12 -0.55 8.60 8.32 2x9uP1 GLU 98 HA 0.01 0.02 0.43 -0.75 4.29 3.99 2x9uP1 GLU 98 HB2 0.02 -0.04 -0.10 -0.04 2.09 1.93 2x9uP1 GLU 98 HB3 0.01 0.45 0.30 -0.04 1.99 2.71 2x9uP1 GLU 98 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2x9uP1 GLU 98 HG3 -0.01 0.06 -0.18 -0.04 2.34 2.17 2x9uP1 LEU 99 H -0.00 0.97 -0.88 -0.55 8.37 7.91 2x9uP1 LEU 99 HA -0.07 0.11 0.42 -0.75 4.35 4.06 2x9uP1 LEU 99 HB2 -0.03 0.01 0.08 -0.04 1.64 1.66 2x9uP1 LEU 99 HB3 -0.02 0.16 0.10 -0.04 1.64 1.83 2x9uP1 LEU 99 HG -0.13 -0.00 0.06 -0.04 1.64 1.53 2x9uP1 LEU 99 HD13 -0.04 -0.04 0.08 -0.04 0.93 0.89 2x9uP1 LEU 99 HD23 -0.38 -0.00 -0.06 -0.04 0.89 0.41 2x9uP1 LEU 100 H 0.02 -0.09 -0.32 -0.55 8.37 7.44 2x9uP1 LEU 100 HA 0.08 0.20 0.52 -0.75 4.35 4.39 2x9uP1 LEU 100 HB2 0.05 -0.19 -0.03 -0.04 1.64 1.43 2x9uP1 LEU 100 HB3 0.07 0.04 -0.18 -0.04 1.64 1.53 2x9uP1 LEU 100 HG 0.12 0.14 -0.19 -0.04 1.64 1.67 2x9uP1 LEU 100 HD13 0.06 -0.02 -0.16 -0.04 0.93 0.77 2x9uP1 LEU 100 HD23 0.34 0.02 -0.11 -0.04 0.89 1.10 2x9uP1 VAL 101 H 0.02 -0.18 -0.28 -0.55 8.24 7.25 2x9uP1 VAL 101 HA 0.02 0.24 0.55 -0.75 4.13 4.19 2x9uP1 VAL 101 HB 0.02 -0.01 0.18 -0.04 2.12 2.27 2x9uP1 VAL 101 HG13 0.03 -0.12 0.10 -0.04 0.97 0.94 2x9uP1 VAL 101 HG23 0.01 0.08 0.06 -0.04 0.95 1.06 2x9uP1 ARG 102 H -0.01 0.56 -0.17 -0.55 8.46 8.28 2x9uP1 ARG 102 HA -0.01 0.04 0.34 -0.75 4.34 3.96 2x9uP1 ARG 102 HB2 -0.02 -0.06 0.15 -0.04 1.90 1.92 2x9uP1 ARG 102 HB3 -0.05 0.04 0.18 -0.04 1.80 1.93 2x9uP1 ARG 102 HG2 -0.04 0.03 0.16 -0.04 1.67 1.77 2x9uP1 ARG 102 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 2x9uP1 ARG 102 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.17 2x9uP1 ARG 102 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.14 2x9uP1 ALA 103 H 0.00 0.80 -1.19 -0.55 8.40 7.46 2x9uP1 ALA 103 HA -0.01 0.02 0.41 -0.75 4.34 4.00 2x9uP1 ALA 103 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.36 2x9uP1 GLY 104 H 0.08 0.10 0.08 -0.55 8.43 8.14 2x9uP1 GLY 104 HA2 0.04 0.16 0.81 -0.51 4.01 4.52 2x9uP1 GLY 104 HA3 0.06 -0.13 0.40 -0.51 4.01 3.83 2x9uP1 LEU 105 H 0.05 -0.01 0.12 -0.55 8.37 7.99 2x9uP1 LEU 105 HA 0.03 0.15 0.42 -0.75 4.35 4.19 2x9uP1 LEU 105 HB2 0.03 -0.01 -0.00 -0.04 1.64 1.62 2x9uP1 LEU 105 HB3 0.02 -0.04 0.15 -0.04 1.64 1.73 2x9uP1 LEU 105 HG 0.02 0.04 0.02 -0.04 1.64 1.67 2x9uP1 LEU 105 HD13 0.03 -0.03 0.07 -0.04 0.93 0.96 2x9uP1 LEU 105 HD23 0.01 -0.00 0.04 -0.04 0.89 0.90 2x9uP1 LEU 106 H 0.02 0.18 0.03 -0.55 8.37 8.06 2x9uP1 LEU 106 HA 0.03 0.10 0.25 -0.75 4.35 3.98 2x9uP1 LEU 106 HB2 0.03 0.02 -0.57 -0.04 1.64 1.08 2x9uP1 LEU 106 HB3 0.03 -0.11 0.20 -0.04 1.64 1.72 2x9uP1 LEU 106 HG 0.03 -0.11 -0.26 -0.04 1.64 1.26 2x9uP1 LEU 106 HD13 0.02 0.03 -0.29 -0.04 0.93 0.66 2x9uP1 LEU 106 HD23 0.04 -0.06 -0.05 -0.04 0.89 0.77 2x9uP1 LYS 107 H 0.02 0.28 0.06 -0.55 8.42 8.23 2x9uP1 LYS 107 HA 0.02 -0.12 0.41 -0.75 4.32 3.87 2x9uP1 LYS 107 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 2x9uP1 LYS 107 HB3 0.01 0.18 0.05 -0.04 1.79 2.00 2x9uP1 LYS 107 HG2 0.02 -0.15 -0.63 -0.04 1.46 0.65 2x9uP1 LYS 107 HG3 0.01 0.00 -0.04 -0.04 1.46 1.40 2x9uP1 LYS 107 HD2 0.01 0.27 -0.02 -0.04 1.69 1.91 2x9uP1 LYS 107 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.56 2x9uP1 LYS 107 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2x9uP1 LYS 107 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2x9uP1 LYS 108 H 0.03 0.02 0.01 -0.55 8.42 7.93 2x9uP1 LYS 108 HA 0.05 -0.06 0.34 -0.75 4.32 3.90 2x9uP1 LYS 108 HB2 0.01 0.23 -0.20 -0.04 1.87 1.87 2x9uP1 LYS 108 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 2x9uP1 LYS 108 HG2 0.01 0.06 -0.04 -0.04 1.46 1.44 2x9uP1 LYS 108 HG3 0.02 -0.02 0.05 -0.04 1.46 1.46 2x9uP1 LYS 108 HD2 0.02 -0.18 0.02 -0.04 1.69 1.51 2x9uP1 LYS 108 HD3 0.01 0.09 -0.22 -0.04 1.68 1.52 2x9uP1 LYS 108 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2x9uP1 LYS 108 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2x9uP1 GLY 109 H 0.03 0.63 -1.14 -0.55 8.43 7.41 2x9uP1 GLY 109 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 2x9uP1 GLY 109 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 2x9uP1 TYR 110 H 0.10 -0.27 -1.29 -0.55 8.29 6.28 2x9uP1 TYR 110 HA -0.08 -0.21 0.27 -0.75 4.56 3.79 2x9uP1 TYR 110 HB2 -0.07 0.08 -0.15 -0.04 3.06 2.88 2x9uP1 TYR 110 HB3 -0.11 0.27 0.15 -0.04 2.98 3.25 2x9uP1 TYR 110 HD2 -0.15 -0.05 0.08 -0.04 7.15 7.00 2x9uP1 TYR 110 HE2 -0.15 -0.06 0.03 -0.04 6.85 6.63 2x9uP1 ARG 111 H -0.77 -0.02 0.07 -0.55 8.46 7.19 2x9uP1 ARG 111 HA -0.75 -0.14 0.41 -0.75 4.34 3.11 2x9uP1 ARG 111 HB2 -0.81 0.45 -0.31 -0.04 1.90 1.20 2x9uP1 ARG 111 HB3 -0.68 -0.06 -0.06 -0.04 1.80 0.95 2x9uP1 ARG 111 HG2 -0.98 0.00 -0.03 -0.04 1.67 0.62 2x9uP1 ARG 111 HG3 -1.40 -0.08 -0.00 -0.04 1.67 0.14 2x9uP1 ARG 111 HD2 -0.88 -0.03 -0.29 -0.04 3.22 1.97 2x9uP1 ARG 111 HD3 -2.63 0.01 -0.25 -0.04 3.22 0.31 2x9uP1 LEU 112 H 0.43 0.03 0.08 -0.55 8.37 8.36 2x9uP1 LEU 112 HA 0.04 0.23 0.46 -0.75 4.35 4.33 2x9uP1 LEU 112 HB2 0.08 -0.10 0.05 -0.04 1.64 1.63 2x9uP1 LEU 112 HB3 0.05 -0.06 0.13 -0.04 1.64 1.72 2x9uP1 LEU 112 HG -0.01 0.02 -0.10 -0.04 1.64 1.50 2x9uP1 LEU 112 HD13 -0.11 0.01 -0.25 -0.04 0.93 0.54 2x9uP1 LEU 112 HD23 0.01 0.01 -0.14 -0.04 0.89 0.74 2x9uP1 LYS 113 H 0.00 0.49 0.08 -0.55 8.42 8.43 2x9uP1 LYS 113 HA -0.14 0.12 0.78 -0.75 4.32 4.32 2x9uP1 LYS 113 HB2 0.02 0.03 -0.21 -0.04 1.87 1.67 2x9uP1 LYS 113 HB3 0.01 0.01 -0.20 -0.04 1.79 1.56 2x9uP1 LYS 113 HG2 -0.08 -0.05 -0.33 -0.04 1.46 0.96 2x9uP1 LYS 113 HG3 -0.14 0.00 -0.36 -0.04 1.46 0.93 2x9uP1 LYS 113 HD2 -0.25 0.05 -0.17 -0.04 1.69 1.28 2x9uP1 LYS 113 HD3 -0.08 -0.03 -0.18 -0.04 1.68 1.36 2x9uP1 LYS 113 HE2 -0.06 -0.10 -0.14 -0.04 2.99 2.65 2x9uP1 LYS 113 HE3 -0.09 -0.03 -0.29 -0.04 2.99 2.54 2x9uP1 ILE 114 H -0.39 0.20 0.09 -0.55 8.25 7.60 2x9uP1 ILE 114 HA -0.08 0.30 0.56 -0.75 4.18 4.20 2x9uP1 ILE 114 HB -0.11 0.03 0.00 -0.04 1.89 1.77 2x9uP1 ILE 114 HG12 0.10 0.04 -0.12 -0.04 1.49 1.47 2x9uP1 ILE 114 HG13 0.05 -0.11 -0.36 -0.04 1.21 0.75 2x9uP1 ILE 114 HG23 -0.70 -0.01 -0.01 -0.04 0.93 0.18 2x9uP1 ILE 114 HD13 -0.00 -0.09 0.01 -0.04 0.88 0.75 2x9uP1 LEU 115 H -0.02 0.44 0.18 -0.55 8.37 8.42 2x9uP1 LEU 115 HA 0.03 -0.03 0.28 -0.75 4.35 3.88 2x9uP1 LEU 115 HB2 -0.00 -0.24 0.21 -0.04 1.64 1.57 2x9uP1 LEU 115 HB3 -0.03 0.35 -0.13 -0.04 1.64 1.79 2x9uP1 LEU 115 HG -0.01 -0.04 -0.15 -0.04 1.64 1.40 2x9uP1 LEU 115 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 2x9uP1 LEU 115 HD23 -0.02 0.19 -0.32 -0.04 0.89 0.69 2x9uP1 GLY 116 H 0.00 0.04 0.08 -0.55 8.43 8.01 2x9uP1 GLY 116 HA2 0.00 0.02 0.31 -0.51 4.01 3.84 2x9uP1 GLY 116 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.80 2x9uP1 GLU 117 H -0.00 0.04 0.18 -0.55 8.60 8.27 2x9uP1 GLU 117 HA -0.00 0.15 0.49 -0.75 4.29 4.18 2x9uP1 GLU 117 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 2x9uP1 GLU 117 HB3 -0.00 0.03 0.12 -0.04 1.99 2.10 2x9uP1 GLU 117 HG2 -0.00 0.06 0.07 -0.04 2.34 2.42 2x9uP1 GLU 117 HG3 -0.00 -0.11 0.14 -0.04 2.34 2.33 2x9uP1 GLY 118 H -0.01 0.13 0.18 -0.55 8.43 8.18 2x9uP1 GLY 118 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 2x9uP1 GLY 118 HA3 -0.02 -0.01 0.84 -0.51 4.01 4.31 2x9uP1 GLU 119 H -0.02 0.14 0.09 -0.55 8.60 8.27 2x9uP1 GLU 119 HA -0.01 0.10 0.80 -0.75 4.29 4.42 2x9uP1 GLU 119 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.13 2x9uP1 GLU 119 HB3 -0.01 0.22 0.06 -0.04 1.99 2.22 2x9uP1 GLU 119 HG2 -0.01 -0.11 0.01 -0.04 2.34 2.19 2x9uP1 GLU 119 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2x9uP1 ALA 120 H -0.01 0.08 0.11 -0.55 8.40 8.04 2x9uP1 ALA 120 HA -0.00 0.02 0.39 -0.75 4.34 3.99 2x9uP1 ALA 120 HB3 -0.00 0.00 -0.17 -0.04 1.41 1.20 2x9uP1 LYS 121 H -0.01 0.20 0.15 -0.55 8.42 8.22 2x9uP1 LYS 121 HA -0.01 0.17 0.65 -0.75 4.32 4.38 2x9uP1 LYS 121 HB2 -0.03 -0.05 -0.12 -0.04 1.87 1.63 2x9uP1 LYS 121 HB3 -0.02 0.01 -0.13 -0.04 1.79 1.62 2x9uP1 LYS 121 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 2x9uP1 LYS 121 HG3 -0.03 0.13 -0.48 -0.04 1.46 1.04 2x9uP1 LYS 121 HD2 -0.03 -0.07 -0.06 -0.04 1.69 1.48 2x9uP1 LYS 121 HD3 -0.06 -0.02 -0.12 -0.04 1.68 1.44 2x9uP1 LYS 121 HE2 -0.02 -0.01 -0.12 -0.04 2.99 2.80 2x9uP1 LYS 121 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.81 2x9uP1 PRO 122 HA -0.00 0.04 0.23 -0.51 4.44 4.19 2x9uP1 PRO 122 HB2 0.00 -0.03 0.22 -0.04 2.28 2.43 2x9uP1 PRO 122 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.98 2x9uP1 PRO 122 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.04 2x9uP1 PRO 122 HG3 -0.00 0.13 0.03 -0.04 2.03 2.14 2x9uP1 PRO 122 HD2 -0.00 0.06 0.15 -0.04 3.68 3.84 2x9uP1 PRO 122 HD3 -0.01 0.19 0.19 -0.04 3.65 3.98 2x9uP1 LEU 123 H 0.01 0.39 0.53 -0.55 8.37 8.75 2x9uP1 LEU 123 HA 0.02 -0.02 0.58 -0.75 4.35 4.18 2x9uP1 LEU 123 HB2 0.04 0.24 0.13 -0.04 1.64 2.01 2x9uP1 LEU 123 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 2x9uP1 LEU 123 HG -0.00 -0.06 -0.56 -0.04 1.64 0.98 2x9uP1 LEU 123 HD13 0.01 -0.05 -0.05 -0.04 0.93 0.80 2x9uP1 LEU 123 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.70 2x9uP1 LYS 124 H 0.03 0.15 0.18 -0.55 8.42 8.23 2x9uP1 LYS 124 HA 0.02 -0.11 0.68 -0.75 4.32 4.16 2x9uP1 LYS 124 HB2 0.03 0.02 0.16 -0.04 1.87 2.03 2x9uP1 LYS 124 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 2x9uP1 LYS 124 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 2x9uP1 LYS 124 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 2x9uP1 LYS 124 HD2 0.00 -0.01 0.08 -0.04 1.69 1.73 2x9uP1 LYS 124 HD3 -0.00 -0.13 0.15 -0.04 1.68 1.66 2x9uP1 LYS 124 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.94 2x9uP1 LYS 124 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.88 2x9uP1 VAL 125 H 0.07 0.01 0.19 -0.55 8.24 7.96 2x9uP1 VAL 125 HA 0.08 0.36 0.92 -0.75 4.13 4.73 2x9uP1 VAL 125 HB 0.11 -0.01 -0.11 -0.04 2.12 2.07 2x9uP1 VAL 125 HG13 0.07 0.05 -0.24 -0.04 0.97 0.81 2x9uP1 VAL 125 HG23 0.38 -0.02 -0.11 -0.04 0.95 1.16 2x9uP1 VAL 126 H 0.04 0.56 0.21 -0.55 8.24 8.50 2x9uP1 VAL 126 HA 0.06 0.28 0.85 -0.75 4.13 4.57 2x9uP1 VAL 126 HB -0.02 -0.08 0.24 -0.04 2.12 2.22 2x9uP1 VAL 126 HG13 -0.05 -0.00 -0.04 -0.04 0.97 0.84 2x9uP1 VAL 126 HG23 0.02 -0.00 0.01 -0.04 0.95 0.93 2x9uP1 ALA 127 H 0.05 0.79 0.29 -0.55 8.40 8.99 2x9uP1 ALA 127 HA -0.25 0.07 0.76 -0.75 4.34 4.17 2x9uP1 ALA 127 HB3 -0.53 -0.03 -0.10 -0.04 1.41 0.70 2x9uP1 HIS 128 H -0.10 0.24 0.23 -0.55 8.41 8.24 2x9uP1 HIS 128 HA 0.04 0.26 0.73 -0.75 4.63 4.91 2x9uP1 HIS 128 HB2 0.13 0.25 0.04 -0.04 3.26 3.64 2x9uP1 HIS 128 HB3 0.17 0.02 0.04 -0.04 3.20 3.38 2x9uP1 HIS 128 HD2 -0.03 0.14 0.02 -0.04 6.97 7.06 2x9uP1 HIS 128 HE1 -0.11 -0.05 0.01 -0.04 7.75 7.57 2x9uP1 ALA 129 H -0.16 0.10 0.28 -0.55 8.40 8.07 2x9uP1 ALA 129 HA 0.03 0.12 0.60 -0.75 4.34 4.34 2x9uP1 ALA 129 HB3 -0.22 0.02 -0.08 -0.04 1.41 1.10 2x9uP1 PHE 130 H 0.12 0.29 0.12 -0.55 8.34 8.33 2x9uP1 PHE 130 HA -0.02 0.30 0.76 -0.75 4.62 4.91 2x9uP1 PHE 130 HB2 -0.02 -0.01 0.04 -0.04 3.15 3.12 2x9uP1 PHE 130 HB3 -0.02 -0.03 -0.03 -0.04 3.06 2.94 2x9uP1 PHE 130 HD2 -0.01 -0.07 -0.26 -0.04 7.28 6.90 2x9uP1 PHE 130 HE2 -0.02 0.03 -0.28 -0.04 7.38 7.08 2x9uP1 PHE 130 HZ -0.02 0.32 -0.23 -0.04 7.32 7.35 2x9uP1 SER 131 H 0.06 0.24 0.15 -0.55 8.46 8.37 2x9uP1 SER 131 HA 0.01 0.17 0.49 -0.75 4.49 4.41 2x9uP1 SER 131 HB2 0.01 -0.00 0.15 -0.04 3.95 4.06 2x9uP1 SER 131 HB3 -0.00 0.12 0.13 -0.04 3.93 4.14 2x9uP1 LYS 132 H 0.01 0.17 0.17 -0.55 8.42 8.21 2x9uP1 LYS 132 HA 0.01 0.17 0.43 -0.75 4.32 4.17 2x9uP1 LYS 132 HB2 0.00 -0.10 0.23 -0.04 1.87 1.96 2x9uP1 LYS 132 HB3 0.00 0.07 0.04 -0.04 1.79 1.87 2x9uP1 LYS 132 HG2 -0.00 0.04 0.06 -0.04 1.46 1.52 2x9uP1 LYS 132 HG3 0.00 0.06 0.08 -0.04 1.46 1.56 2x9uP1 LYS 132 HD2 0.00 -0.03 0.11 -0.04 1.69 1.73 2x9uP1 LYS 132 HD3 -0.00 -0.02 0.10 -0.04 1.68 1.71 2x9uP1 LYS 132 HE2 -0.00 0.02 0.04 -0.04 2.99 3.00 2x9uP1 LYS 132 HE3 -0.00 0.04 0.03 -0.04 2.99 3.02 2x9uP1 SER 133 H 0.01 0.10 -0.02 -0.55 8.46 8.01 2x9uP1 SER 133 HA 0.01 0.09 0.25 -0.75 4.49 4.08 2x9uP1 SER 133 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 2x9uP1 SER 133 HB3 0.01 -0.09 0.01 -0.04 3.93 3.82 2x9uP1 ALA 134 H 0.04 -0.03 -0.95 -0.55 8.40 6.92 2x9uP1 ALA 134 HA 0.05 0.17 0.39 -0.75 4.34 4.19 2x9uP1 ALA 134 HB3 0.12 -0.03 -0.02 -0.04 1.41 1.43 2x9uP1 LEU 135 H 0.09 0.59 -0.00 -0.55 8.37 8.50 2x9uP1 LEU 135 HA -0.11 0.03 0.27 -0.75 4.35 3.80 2x9uP1 LEU 135 HB2 0.02 0.09 0.08 -0.04 1.64 1.79 2x9uP1 LEU 135 HB3 -0.02 0.03 0.05 -0.04 1.64 1.65 2x9uP1 LEU 135 HG -0.07 -0.03 -0.01 -0.04 1.64 1.48 2x9uP1 LEU 135 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.72 2x9uP1 LEU 135 HD23 -0.39 -0.00 0.01 -0.04 0.89 0.46 2x9uP1 GLU 136 H 0.00 0.32 -0.65 -0.55 8.60 7.73 2x9uP1 GLU 136 HA -0.02 0.02 0.30 -0.75 4.29 3.84 2x9uP1 GLU 136 HB2 -0.00 0.10 0.13 -0.04 2.09 2.27 2x9uP1 GLU 136 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 2x9uP1 GLU 136 HG2 -0.00 0.27 -0.16 -0.04 2.34 2.40 2x9uP1 GLU 136 HG3 -0.00 -0.12 -0.14 -0.04 2.34 2.04 2x9uP1 LYS 137 H 0.00 0.31 0.07 -0.55 8.42 8.25 2x9uP1 LYS 137 HA -0.01 -0.05 0.34 -0.75 4.32 3.85 2x9uP1 LYS 137 HB2 0.01 0.09 0.12 -0.04 1.87 2.05 2x9uP1 LYS 137 HB3 0.00 -0.09 0.06 -0.04 1.79 1.72 2x9uP1 LYS 137 HG2 -0.00 -0.07 0.12 -0.04 1.46 1.46 2x9uP1 LYS 137 HG3 0.00 0.09 0.18 -0.04 1.46 1.70 2x9uP1 LYS 137 HD2 0.01 0.08 0.02 -0.04 1.69 1.76 2x9uP1 LYS 137 HD3 0.00 0.11 0.11 -0.04 1.68 1.87 2x9uP1 LYS 137 HE2 -0.00 -0.05 0.04 -0.04 2.99 2.94 2x9uP1 LYS 137 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.88 2x9uP1 LEU 138 H 0.00 0.45 -0.53 -0.55 8.37 7.74 2x9uP1 LEU 138 HA -0.00 0.02 0.32 -0.75 4.35 3.93 2x9uP1 LEU 138 HB2 0.04 -0.09 -0.10 -0.04 1.64 1.44 2x9uP1 LEU 138 HB3 -0.06 0.09 -0.12 -0.04 1.64 1.52 2x9uP1 LEU 138 HG -0.03 0.15 -0.24 -0.04 1.64 1.48 2x9uP1 LEU 138 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.91 2x9uP1 LEU 138 HD23 0.05 -0.06 -0.21 -0.04 0.89 0.63 2x9uP1 LYS 139 H -0.04 0.73 -0.01 -0.55 8.42 8.55 2x9uP1 LYS 139 HA -0.05 -0.00 0.39 -0.75 4.32 3.90 2x9uP1 LYS 139 HB2 -0.05 -0.02 0.15 -0.04 1.87 1.91 2x9uP1 LYS 139 HB3 -0.03 0.15 0.20 -0.04 1.79 2.07 2x9uP1 LYS 139 HG2 -0.03 -0.03 -0.40 -0.04 1.46 0.97 2x9uP1 LYS 139 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.35 2x9uP1 LYS 139 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 2x9uP1 LYS 139 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 2x9uP1 LYS 139 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2x9uP1 LYS 139 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2x9uP1 ALA 140 H -0.02 0.28 -0.42 -0.55 8.40 7.70 2x9uP1 ALA 140 HA -0.02 -0.05 0.46 -0.75 4.34 3.98 2x9uP1 ALA 140 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 2x9uP1 ALA 141 H -0.02 0.47 0.16 -0.55 8.40 8.46 2x9uP1 ALA 141 HA -0.01 -0.11 0.41 -0.75 4.34 3.87 2x9uP1 ALA 141 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2x9uP1 GLY 142 H -0.02 0.06 0.13 -0.55 8.43 8.06 2x9uP1 GLY 142 HA2 -0.00 -0.23 0.36 -0.51 4.01 3.63 2x9uP1 GLY 142 HA3 -0.01 0.35 0.75 -0.51 4.01 4.60 2x9uP1 GLY 143 H 0.00 0.38 -0.19 -0.55 8.43 8.09 2x9uP1 GLY 143 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 2x9uP1 GLY 143 HA3 0.01 -0.26 0.52 -0.51 4.01 3.77 2x9uP1 GLU 144 H -0.02 0.01 0.27 -0.55 8.60 8.31 2x9uP1 GLU 144 HA -0.34 0.08 0.28 -0.75 4.29 3.55 2x9uP1 GLU 144 HB2 -0.20 0.48 0.03 -0.04 2.09 2.36 2x9uP1 GLU 144 HB3 -0.14 -0.08 -0.18 -0.04 1.99 1.55 2x9uP1 GLU 144 HG2 -0.63 -0.04 0.10 -0.04 2.34 1.73 2x9uP1 GLU 144 HG3 -0.29 0.04 0.03 -0.04 2.34 2.08 2x9uP1 PRO 145 HA 0.02 -0.03 0.41 -0.51 4.44 4.33 2x9uP1 PRO 145 HB2 0.06 -0.04 0.13 -0.04 2.28 2.38 2x9uP1 PRO 145 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2x9uP1 PRO 145 HG2 0.03 0.03 -0.07 -0.04 2.03 1.97 2x9uP1 PRO 145 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 2x9uP1 PRO 145 HD2 0.08 0.29 0.03 -0.04 3.68 4.04 2x9uP1 PRO 145 HD3 0.01 -0.48 0.35 -0.04 3.65 3.49 2x9uP1 VAL 146 H 0.04 0.02 0.20 -0.55 8.24 7.95 2x9uP1 VAL 146 HA 0.26 0.20 0.79 -0.75 4.13 4.62 2x9uP1 VAL 146 HB 0.09 0.17 -0.01 -0.04 2.12 2.33 2x9uP1 VAL 146 HG13 0.03 0.01 0.06 -0.04 0.97 1.02 2x9uP1 VAL 146 HG23 0.25 -0.10 -0.06 -0.04 0.95 1.00 2x9uP1 LEU 147 H 0.11 0.10 0.06 -0.55 8.37 8.08 2x9uP1 LEU 147 HA 0.08 0.03 0.41 -0.75 4.35 4.12 2x9uP1 LEU 147 HB2 0.04 -0.06 0.06 -0.04 1.64 1.65 2x9uP1 LEU 147 HB3 0.04 -0.08 -0.02 -0.04 1.64 1.54 2x9uP1 LEU 147 HG 0.05 0.44 -0.07 -0.04 1.64 2.02 2x9uP1 LEU 147 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 2x9uP1 LEU 147 HD23 0.03 -0.03 0.01 -0.04 0.89 0.85 2x9uP1 LEU 148 H 0.04 0.09 0.37 -0.55 8.37 8.31 2x9uP1 LEU 148 HA 0.03 -0.04 0.32 -0.75 4.35 3.91 2x9uP1 LEU 148 HB2 0.11 0.20 0.07 -0.04 1.64 1.98 2x9uP1 LEU 148 HB3 0.05 -0.28 0.21 -0.04 1.64 1.58 2x9uP1 LEU 148 HG -0.09 0.35 -0.23 -0.04 1.64 1.63 2x9uP1 LEU 148 HD13 -0.43 -0.10 -0.15 -0.04 0.93 0.22 2x9uP1 LEU 148 HD23 -0.01 -0.05 0.06 -0.04 0.89 0.84 2x9uP1 GLU 149 H 0.12 0.02 0.15 -0.55 8.60 8.35 2x9uP1 GLU 149 HA 0.06 -0.07 0.37 -0.75 4.29 3.90 2x9uP1 GLU 149 HB2 0.06 0.17 0.32 -0.04 2.09 2.60 2x9uP1 GLU 149 HB3 0.05 -0.07 0.12 -0.04 1.99 2.05 2x9uP1 GLU 149 HG2 0.14 0.44 -0.54 -0.04 2.34 2.33 2x9uP1 GLU 149 HG3 0.09 -0.04 -0.06 -0.04 2.34 2.30 2x9uP1 ALA 150 H 0.05 -0.00 -0.02 -0.55 8.40 7.88 2x9uP1 ALA 150 HA 0.03 0.10 0.16 -0.75 4.34 3.88 2x9uP1 ALA 150 HB3 0.03 0.09 -0.05 -0.04 1.41 1.44