============================================================================= 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. PHE 7 1.000 21.293 7.942 3.358 -99.200 -91.000 TYR 8 0.840 23.840 15.349 7.471 -99.200 -91.000 HIS 9 0.900 23.530 6.096 8.467 -99.200 -91.000 TYR 31 0.840 23.592 12.593 -9.344 -99.200 -91.000 HIS 37 0.900 26.240 5.905 12.653 -99.200 -91.000 PHE 66 1.000 15.044 17.284 -2.107 -99.200 -91.000 HIS 67 0.900 14.461 16.025 6.251 -99.200 -91.000 PHE 70 1.000 10.660 10.757 12.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8sA17 VAL 1 HA -0.02 -0.06 0.20 -0.75 4.13 3.50 2k8sA17 VAL 1 HB -0.07 -0.05 0.07 -0.04 2.12 2.03 2k8sA17 VAL 1 HG13 -0.07 0.01 0.05 -0.04 0.97 0.92 2k8sA17 VAL 1 HG23 -0.26 0.09 -0.02 -0.04 0.95 0.71 2k8sA17 ALA 2 H -0.03 0.14 0.04 -0.55 8.40 8.00 2k8sA17 ALA 2 HA 0.00 0.14 0.65 -0.75 4.34 4.37 2k8sA17 ALA 2 HB3 -0.01 -0.00 0.00 -0.04 1.41 1.36 2k8sA17 SER 3 H 0.22 0.35 0.31 -0.55 8.46 8.79 2k8sA17 SER 3 HA 0.06 0.17 0.74 -0.75 4.49 4.71 2k8sA17 SER 3 HB2 0.07 -0.06 0.08 -0.04 3.95 4.01 2k8sA17 SER 3 HB3 0.09 0.05 -0.03 -0.04 3.93 4.01 2k8sA17 LYS 4 H 0.05 0.12 0.16 -0.55 8.42 8.19 2k8sA17 LYS 4 HA 0.03 0.14 0.54 -0.75 4.32 4.27 2k8sA17 LYS 4 HB2 0.03 0.03 0.14 -0.04 1.87 2.02 2k8sA17 LYS 4 HB3 0.03 -0.06 0.19 -0.04 1.79 1.91 2k8sA17 LYS 4 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 2k8sA17 LYS 4 HG3 0.01 -0.01 -0.19 -0.04 1.46 1.22 2k8sA17 LYS 4 HD2 0.02 0.07 0.02 -0.04 1.69 1.76 2k8sA17 LYS 4 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2k8sA17 LYS 4 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2k8sA17 LYS 4 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 2k8sA17 ALA 5 H 0.03 0.62 0.36 -0.55 8.40 8.86 2k8sA17 ALA 5 HA 0.02 0.33 1.06 -0.75 4.34 4.99 2k8sA17 ALA 5 HB3 0.01 -0.01 -0.10 -0.04 1.41 1.26 2k8sA17 ILE 6 H 0.00 0.49 0.24 -0.55 8.25 8.44 2k8sA17 ILE 6 HA -0.06 0.34 0.96 -0.75 4.18 4.67 2k8sA17 ILE 6 HB -0.10 -0.05 0.15 -0.04 1.89 1.85 2k8sA17 ILE 6 HG12 -0.04 -0.04 -0.13 -0.04 1.49 1.25 2k8sA17 ILE 6 HG13 -0.07 -0.00 -0.04 -0.04 1.21 1.05 2k8sA17 ILE 6 HG23 -0.73 -0.01 -0.16 -0.04 0.93 -0.01 2k8sA17 ILE 6 HD13 -0.09 0.02 -0.03 -0.04 0.88 0.74 2k8sA17 PHE 7 H 0.03 0.70 0.29 -0.55 8.34 8.81 2k8sA17 PHE 7 HA -0.03 0.32 1.16 -0.75 4.62 5.31 2k8sA17 PHE 7 HB2 -0.04 0.06 -0.11 -0.04 3.15 3.02 2k8sA17 PHE 7 HB3 -0.04 -0.12 0.14 -0.04 3.06 3.00 2k8sA17 PHE 7 HD2 -0.05 -0.03 -0.14 -0.04 7.28 7.02 2k8sA17 PHE 7 HE2 -0.14 -0.02 -0.13 -0.04 7.38 7.05 2k8sA17 PHE 7 HZ -0.04 -0.03 -0.13 -0.04 7.32 7.08 2k8sA17 TYR 8 H -0.16 0.70 0.32 -0.55 8.29 8.60 2k8sA17 TYR 8 HA -0.03 0.24 0.89 -0.75 4.56 4.90 2k8sA17 TYR 8 HB2 -0.16 0.02 0.21 -0.04 3.06 3.09 2k8sA17 TYR 8 HB3 -0.11 -0.03 -0.00 -0.04 2.98 2.80 2k8sA17 TYR 8 HD2 -0.07 0.02 -0.03 -0.04 7.15 7.03 2k8sA17 TYR 8 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 2k8sA17 HIS 9 H 0.04 0.65 0.44 -0.55 8.41 8.99 2k8sA17 HIS 9 HA -0.14 0.04 0.55 -0.75 4.63 4.33 2k8sA17 HIS 9 HB2 -0.03 -0.18 0.19 -0.04 3.26 3.20 2k8sA17 HIS 9 HB3 -0.14 0.18 -0.16 -0.04 3.20 3.03 2k8sA17 HIS 9 HD2 0.15 0.23 -0.19 -0.04 6.97 7.12 2k8sA17 HIS 9 HE1 0.26 0.09 -0.10 -0.04 7.75 7.96 2k8sA17 ALA 10 H -0.08 0.12 0.14 -0.55 8.40 8.03 2k8sA17 ALA 10 HA -0.47 0.09 0.86 -0.75 4.34 4.07 2k8sA17 ALA 10 HB3 -0.14 0.04 -0.03 -0.04 1.41 1.25 2k8sA17 GLY 11 H -0.13 -0.00 -0.10 -0.55 8.43 7.65 2k8sA17 GLY 11 HA2 0.32 0.06 0.25 -0.51 4.01 4.13 2k8sA17 GLY 11 HA3 0.24 0.20 0.53 -0.51 4.01 4.48 2k8sA17 CYS 12 H 0.08 -0.16 -0.04 -0.55 8.50 7.83 2k8sA17 CYS 12 HA 0.03 0.36 0.74 -0.75 4.58 4.96 2k8sA17 CYS 12 HB2 -0.00 -0.20 0.04 -0.04 2.97 2.77 2k8sA17 CYS 12 HB3 -0.01 0.13 0.10 -0.04 2.97 3.15 2k8sA17 PRO 13 HA 0.04 0.13 0.42 -0.51 4.44 4.51 2k8sA17 PRO 13 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 2k8sA17 PRO 13 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 2k8sA17 PRO 13 HG2 0.02 0.10 0.11 -0.04 2.03 2.22 2k8sA17 PRO 13 HG3 0.02 0.11 0.11 -0.04 2.03 2.23 2k8sA17 PRO 13 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 2k8sA17 PRO 13 HD3 0.03 0.26 0.24 -0.04 3.65 4.13 2k8sA17 VAL 14 H 0.02 0.18 -0.16 -0.55 8.24 7.72 2k8sA17 VAL 14 HA 0.03 0.13 0.42 -0.75 4.13 3.96 2k8sA17 VAL 14 HB -0.00 -0.09 0.05 -0.04 2.12 2.04 2k8sA17 VAL 14 HG13 0.03 0.03 -0.12 -0.04 0.97 0.88 2k8sA17 VAL 14 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 2k8sA17 CYS 15 H 0.05 0.08 -0.40 -0.55 8.50 7.69 2k8sA17 CYS 15 HA 0.12 0.12 0.46 -0.75 4.58 4.53 2k8sA17 CYS 15 HB2 0.19 0.22 0.14 -0.04 2.97 3.48 2k8sA17 CYS 15 HB3 0.20 0.03 0.08 -0.04 2.97 3.24 2k8sA17 VAL 16 H 0.07 0.42 -0.18 -0.55 8.24 7.99 2k8sA17 VAL 16 HA 0.00 0.03 0.40 -0.75 4.13 3.81 2k8sA17 VAL 16 HB 0.03 0.16 0.15 -0.04 2.12 2.42 2k8sA17 VAL 16 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 2k8sA17 VAL 16 HG23 0.06 0.05 -0.07 -0.04 0.95 0.95 2k8sA17 SER 17 H 0.03 0.49 -0.15 -0.55 8.46 8.29 2k8sA17 SER 17 HA 0.01 0.06 0.37 -0.75 4.49 4.18 2k8sA17 SER 17 HB2 0.04 0.09 0.14 -0.04 3.95 4.18 2k8sA17 SER 17 HB3 0.02 -0.00 0.02 -0.04 3.93 3.93 2k8sA17 ALA 18 H 0.07 0.50 -0.18 -0.55 8.40 8.25 2k8sA17 ALA 18 HA 0.07 0.02 0.39 -0.75 4.34 4.07 2k8sA17 ALA 18 HB3 0.22 0.03 0.12 -0.04 1.41 1.73 2k8sA17 GLU 19 H 0.03 0.57 -0.23 -0.55 8.60 8.42 2k8sA17 GLU 19 HA -0.53 -0.03 0.47 -0.75 4.29 3.44 2k8sA17 GLU 19 HB2 -0.27 -0.02 0.08 -0.04 2.09 1.84 2k8sA17 GLU 19 HB3 -0.12 0.11 0.21 -0.04 1.99 2.16 2k8sA17 GLU 19 HG2 -0.20 0.04 -0.33 -0.04 2.34 1.82 2k8sA17 GLU 19 HG3 -0.41 -0.03 -0.05 -0.04 2.34 1.81 2k8sA17 GLN 20 H -0.06 0.66 -0.01 -0.55 8.47 8.51 2k8sA17 GLN 20 HA -0.07 0.04 0.17 -0.75 4.36 3.75 2k8sA17 GLN 20 HB2 -0.02 0.05 0.06 -0.04 2.15 2.19 2k8sA17 GLN 20 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 2k8sA17 GLN 20 HG2 -0.05 -0.02 0.01 -0.04 2.40 2.30 2k8sA17 GLN 20 HG3 -0.04 0.12 0.11 -0.04 2.39 2.53 2k8sA17 GLN 20 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2k8sA17 GLN 20 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2k8sA17 ALA 21 H -0.04 0.18 -0.71 -0.55 8.40 7.28 2k8sA17 ALA 21 HA -0.02 0.19 0.91 -0.75 4.34 4.66 2k8sA17 ALA 21 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 2k8sA17 VAL 22 H -0.02 0.42 0.15 -0.55 8.24 8.25 2k8sA17 VAL 22 HA -0.01 0.09 0.41 -0.75 4.13 3.86 2k8sA17 VAL 22 HB 0.05 0.07 0.21 -0.04 2.12 2.41 2k8sA17 VAL 22 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 2k8sA17 VAL 22 HG23 0.04 -0.01 0.06 -0.04 0.95 1.00 2k8sA17 ALA 23 H -0.15 0.38 0.25 -0.55 8.40 8.33 2k8sA17 ALA 23 HA -0.13 0.03 0.35 -0.75 4.34 3.84 2k8sA17 ALA 23 HB3 -0.57 -0.01 0.09 -0.04 1.41 0.89 2k8sA17 ASN 24 H -0.12 0.45 -0.30 -0.55 8.53 8.00 2k8sA17 ASN 24 HA -0.08 0.06 0.41 -0.75 4.76 4.40 2k8sA17 ASN 24 HB2 -0.08 -0.11 -0.04 -0.04 2.88 2.60 2k8sA17 ASN 24 HB3 -0.05 0.20 -0.26 -0.04 2.79 2.63 2k8sA17 ASN 24 HD21 -0.03 0.35 0.06 -0.04 7.03 7.37 2k8sA17 ASN 24 HD22 -0.03 -0.10 -0.01 -0.04 7.74 7.55 2k8sA17 ALA 25 H -0.04 0.19 -0.52 -0.55 8.40 7.48 2k8sA17 ALA 25 HA -0.01 -0.00 0.46 -0.75 4.34 4.02 2k8sA17 ALA 25 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 2k8sA17 ILE 26 H -0.02 0.27 -0.41 -0.55 8.25 7.54 2k8sA17 ILE 26 HA 0.06 -0.03 0.60 -0.75 4.18 4.06 2k8sA17 ILE 26 HB -0.00 0.12 0.11 -0.04 1.89 2.08 2k8sA17 ILE 26 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.39 2k8sA17 ILE 26 HG13 -0.01 0.24 0.03 -0.04 1.21 1.42 2k8sA17 ILE 26 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.88 2k8sA17 ILE 26 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 2k8sA17 ASP 27 H 0.05 0.10 0.19 -0.55 8.40 8.20 2k8sA17 ASP 27 HA -0.00 0.23 0.51 -0.75 4.63 4.61 2k8sA17 ASP 27 HB2 -0.03 -0.10 0.16 -0.04 2.71 2.71 2k8sA17 ASP 27 HB3 -0.02 -0.05 0.10 -0.04 2.70 2.69 2k8sA17 PRO 28 HA 0.02 0.31 0.68 -0.51 4.44 4.95 2k8sA17 PRO 28 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.25 2k8sA17 PRO 28 HB3 -0.00 0.02 0.22 -0.04 2.02 2.21 2k8sA17 PRO 28 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 2k8sA17 PRO 28 HG3 -0.02 0.12 0.14 -0.04 2.03 2.24 2k8sA17 PRO 28 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 2k8sA17 PRO 28 HD3 -0.01 0.40 0.35 -0.04 3.65 4.35 2k8sA17 SER 29 H -0.02 0.01 -0.48 -0.55 8.46 7.42 2k8sA17 SER 29 HA -0.03 0.19 0.71 -0.75 4.49 4.61 2k8sA17 SER 29 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.89 2k8sA17 SER 29 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.82 2k8sA17 LYS 30 H -0.05 0.27 -0.36 -0.55 8.42 7.72 2k8sA17 LYS 30 HA -0.20 0.16 0.83 -0.75 4.32 4.36 2k8sA17 LYS 30 HB2 -0.12 -0.08 0.02 -0.04 1.87 1.64 2k8sA17 LYS 30 HB3 -0.15 0.07 0.17 -0.04 1.79 1.84 2k8sA17 LYS 30 HG2 -1.00 0.04 -0.15 -0.04 1.46 0.32 2k8sA17 LYS 30 HG3 -0.29 -0.01 0.02 -0.04 1.46 1.14 2k8sA17 LYS 30 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.58 2k8sA17 LYS 30 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2k8sA17 LYS 30 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 2k8sA17 LYS 30 HE3 -0.16 0.02 -0.02 -0.04 2.99 2.78 2k8sA17 TYR 31 H 0.01 0.56 0.22 -0.55 8.29 8.54 2k8sA17 TYR 31 HA -0.00 0.15 0.93 -0.75 4.56 4.89 2k8sA17 TYR 31 HB2 -0.01 -0.00 -0.06 -0.04 3.06 2.95 2k8sA17 TYR 31 HB3 0.00 0.01 -0.01 -0.04 2.98 2.94 2k8sA17 TYR 31 HD2 -0.00 -0.04 0.04 -0.04 7.15 7.11 2k8sA17 TYR 31 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 2k8sA17 THR 32 H 0.14 0.38 0.10 -0.55 8.28 8.35 2k8sA17 THR 32 HA 0.04 0.17 0.73 -0.75 4.39 4.57 2k8sA17 THR 32 HB 0.05 0.04 0.07 -0.04 4.32 4.44 2k8sA17 THR 32 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.07 2k8sA17 VAL 33 H 0.04 0.32 0.13 -0.55 8.24 8.17 2k8sA17 VAL 33 HA 0.03 0.23 0.72 -0.75 4.13 4.35 2k8sA17 VAL 33 HB -0.01 -0.00 0.16 -0.04 2.12 2.22 2k8sA17 VAL 33 HG13 -0.05 -0.03 -0.17 -0.04 0.97 0.68 2k8sA17 VAL 33 HG23 0.03 0.07 -0.16 -0.04 0.95 0.85 2k8sA17 GLU 34 H 0.01 0.90 0.39 -0.55 8.60 9.35 2k8sA17 GLU 34 HA 0.01 0.16 0.98 -0.75 4.29 4.68 2k8sA17 GLU 34 HB2 0.00 0.04 -0.06 -0.04 2.09 2.03 2k8sA17 GLU 34 HB3 -0.02 -0.04 0.14 -0.04 1.99 2.04 2k8sA17 GLU 34 HG2 -0.02 -0.06 -0.22 -0.04 2.34 2.00 2k8sA17 GLU 34 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 2k8sA17 ILE 35 H 0.03 0.24 0.11 -0.55 8.25 8.07 2k8sA17 ILE 35 HA 0.17 0.07 0.81 -0.75 4.18 4.48 2k8sA17 ILE 35 HB 0.07 0.00 0.12 -0.04 1.89 2.04 2k8sA17 ILE 35 HG12 -0.03 -0.02 -0.07 -0.04 1.49 1.33 2k8sA17 ILE 35 HG13 -0.04 0.05 -0.13 -0.04 1.21 1.06 2k8sA17 ILE 35 HG23 0.30 -0.01 -0.17 -0.04 0.93 1.01 2k8sA17 ILE 35 HD13 -0.23 0.01 -0.06 -0.04 0.88 0.55 2k8sA17 VAL 36 H 0.09 0.83 0.36 -0.55 8.24 8.97 2k8sA17 VAL 36 HA 0.07 0.15 0.89 -0.75 4.13 4.49 2k8sA17 VAL 36 HB -0.23 -0.05 0.06 -0.04 2.12 1.85 2k8sA17 VAL 36 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.80 2k8sA17 VAL 36 HG23 -0.13 0.04 -0.18 -0.04 0.95 0.63 2k8sA17 HIS 37 H 0.14 0.22 0.13 -0.55 8.41 8.36 2k8sA17 HIS 37 HA -0.43 0.13 0.75 -0.75 4.63 4.32 2k8sA17 HIS 37 HB2 -0.00 0.06 0.04 -0.04 3.26 3.32 2k8sA17 HIS 37 HB3 -0.04 0.02 0.10 -0.04 3.20 3.25 2k8sA17 HIS 37 HD2 0.00 0.00 -0.10 -0.04 6.97 6.83 2k8sA17 HIS 37 HE1 -0.05 0.23 -0.04 -0.04 7.75 7.84 2k8sA17 LEU 38 H -0.38 0.83 0.44 -0.55 8.37 8.72 2k8sA17 LEU 38 HA 0.01 0.12 0.61 -0.75 4.35 4.34 2k8sA17 LEU 38 HB2 -0.13 -0.01 -0.05 -0.04 1.64 1.42 2k8sA17 LEU 38 HB3 -0.05 0.01 0.03 -0.04 1.64 1.59 2k8sA17 LEU 38 HG 0.12 0.05 -0.02 -0.04 1.64 1.75 2k8sA17 LEU 38 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.63 2k8sA17 LEU 38 HD23 0.15 0.01 -0.18 -0.04 0.89 0.82 2k8sA17 GLY 39 H -0.35 0.05 -0.27 -0.55 8.43 7.32 2k8sA17 GLY 39 HA2 -0.02 0.15 0.40 -0.51 4.01 4.03 2k8sA17 GLY 39 HA3 0.03 0.13 0.33 -0.51 4.01 3.99 2k8sA17 THR 40 H 0.06 0.36 -0.66 -0.55 8.28 7.49 2k8sA17 THR 40 HA 0.04 0.15 0.53 -0.75 4.39 4.35 2k8sA17 THR 40 HB 0.06 -0.05 -0.05 -0.04 4.32 4.24 2k8sA17 THR 40 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2k8sA17 ASP 41 H 0.04 0.15 0.06 -0.55 8.40 8.11 2k8sA17 ASP 41 HA 0.02 0.21 0.84 -0.75 4.63 4.94 2k8sA17 ASP 41 HB2 0.02 0.12 0.04 -0.04 2.71 2.84 2k8sA17 ASP 41 HB3 0.03 0.05 0.16 -0.04 2.70 2.90 2k8sA17 LYS 42 H 0.01 0.25 0.23 -0.55 8.42 8.36 2k8sA17 LYS 42 HA -0.00 0.20 0.64 -0.75 4.32 4.40 2k8sA17 LYS 42 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 2k8sA17 LYS 42 HB3 -0.00 0.05 0.12 -0.04 1.79 1.91 2k8sA17 LYS 42 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.45 2k8sA17 LYS 42 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2k8sA17 LYS 42 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 2k8sA17 LYS 42 HD3 -0.00 0.05 0.06 -0.04 1.68 1.74 2k8sA17 LYS 42 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 2k8sA17 LYS 42 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95 2k8sA17 ALA 43 H 0.01 0.09 -0.04 -0.55 8.40 7.91 2k8sA17 ALA 43 HA 0.00 0.17 0.54 -0.75 4.34 4.30 2k8sA17 ALA 43 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2k8sA17 ARG 44 H 0.02 0.13 -0.29 -0.55 8.46 7.76 2k8sA17 ARG 44 HA 0.04 0.09 0.50 -0.75 4.34 4.22 2k8sA17 ARG 44 HB2 0.05 0.13 0.05 -0.04 1.90 2.08 2k8sA17 ARG 44 HB3 0.10 0.01 0.02 -0.04 1.80 1.89 2k8sA17 ARG 44 HG2 0.08 0.03 -0.00 -0.04 1.67 1.74 2k8sA17 ARG 44 HG3 0.05 -0.05 -0.03 -0.04 1.67 1.59 2k8sA17 ARG 44 HD2 0.06 0.01 0.00 -0.04 3.22 3.25 2k8sA17 ARG 44 HD3 0.10 0.00 -0.07 -0.04 3.22 3.21 2k8sA17 ILE 45 H -0.01 0.18 -0.69 -0.55 8.25 7.19 2k8sA17 ILE 45 HA -0.07 0.06 0.61 -0.75 4.18 4.02 2k8sA17 ILE 45 HB -0.02 0.31 0.17 -0.04 1.89 2.31 2k8sA17 ILE 45 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.38 2k8sA17 ILE 45 HG13 -0.02 -0.00 0.13 -0.04 1.21 1.28 2k8sA17 ILE 45 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.76 2k8sA17 ILE 45 HD13 -0.02 0.01 -0.00 -0.04 0.88 0.83 2k8sA17 ALA 46 H -0.02 0.30 -0.20 -0.55 8.40 7.94 2k8sA17 ALA 46 HA -0.03 0.09 0.47 -0.75 4.34 4.12 2k8sA17 ALA 46 HB3 -0.01 0.07 0.11 -0.04 1.41 1.54 2k8sA17 GLU 47 H -0.01 0.21 -0.24 -0.55 8.60 8.02 2k8sA17 GLU 47 HA 0.01 0.10 0.42 -0.75 4.29 4.07 2k8sA17 GLU 47 HB2 0.04 0.01 0.08 -0.04 2.09 2.19 2k8sA17 GLU 47 HB3 0.07 0.10 0.15 -0.04 1.99 2.27 2k8sA17 GLU 47 HG2 0.15 0.00 -0.17 -0.04 2.34 2.28 2k8sA17 GLU 47 HG3 0.07 0.02 -0.00 -0.04 2.34 2.39 2k8sA17 ALA 48 H -0.11 0.59 -0.21 -0.55 8.40 8.13 2k8sA17 ALA 48 HA -0.45 0.02 0.44 -0.75 4.34 3.60 2k8sA17 ALA 48 HB3 -0.46 0.02 0.08 -0.04 1.41 1.00 2k8sA17 GLU 49 H -0.09 0.51 -0.23 -0.55 8.60 8.24 2k8sA17 GLU 49 HA -0.06 0.07 0.47 -0.75 4.29 4.01 2k8sA17 GLU 49 HB2 -0.05 0.03 0.10 -0.04 2.09 2.12 2k8sA17 GLU 49 HB3 -0.04 0.05 0.12 -0.04 1.99 2.09 2k8sA17 GLU 49 HG2 -0.03 0.04 -0.18 -0.04 2.34 2.13 2k8sA17 GLU 49 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 2k8sA17 LYS 50 H -0.04 0.47 -0.32 -0.55 8.42 7.97 2k8sA17 LYS 50 HA -0.01 0.02 0.41 -0.75 4.32 3.98 2k8sA17 LYS 50 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 2k8sA17 LYS 50 HB3 0.00 0.13 0.19 -0.04 1.79 2.07 2k8sA17 LYS 50 HG2 0.01 0.02 -0.14 -0.04 1.46 1.31 2k8sA17 LYS 50 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 2k8sA17 LYS 50 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2k8sA17 LYS 50 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 2k8sA17 LYS 50 HE2 0.01 0.00 -0.01 -0.04 2.99 2.94 2k8sA17 LYS 50 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2k8sA17 ALA 51 H -0.03 0.30 -0.30 -0.55 8.40 7.82 2k8sA17 ALA 51 HA 0.00 0.08 0.58 -0.75 4.34 4.25 2k8sA17 ALA 51 HB3 0.02 -0.03 0.08 -0.04 1.41 1.45 2k8sA17 GLY 52 H -0.06 0.46 0.01 -0.55 8.43 8.29 2k8sA17 GLY 52 HA2 -0.03 0.08 0.25 -0.51 4.01 3.81 2k8sA17 GLY 52 HA3 -0.03 0.18 0.93 -0.51 4.01 4.58 2k8sA17 VAL 53 H -0.10 0.54 0.22 -0.55 8.24 8.35 2k8sA17 VAL 53 HA 0.05 0.06 0.55 -0.75 4.13 4.03 2k8sA17 VAL 53 HB -0.31 -0.04 0.04 -0.04 2.12 1.76 2k8sA17 VAL 53 HG13 -0.13 -0.04 -0.14 -0.04 0.97 0.62 2k8sA17 VAL 53 HG23 -0.25 0.01 -0.04 -0.04 0.95 0.63 2k8sA17 LYS 54 H 0.71 0.10 0.22 -0.55 8.42 8.89 2k8sA17 LYS 54 HA 0.00 0.19 0.91 -0.75 4.32 4.67 2k8sA17 LYS 54 HB2 -0.24 0.02 0.12 -0.04 1.87 1.73 2k8sA17 LYS 54 HB3 -0.07 -0.07 0.04 -0.04 1.79 1.66 2k8sA17 LYS 54 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 2k8sA17 LYS 54 HG3 0.00 0.16 -0.15 -0.04 1.46 1.43 2k8sA17 LYS 54 HD2 -0.09 0.01 0.01 -0.04 1.69 1.58 2k8sA17 LYS 54 HD3 -0.07 -0.06 -0.00 -0.04 1.68 1.51 2k8sA17 LYS 54 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2k8sA17 LYS 54 HE3 -0.02 0.08 -0.01 -0.04 2.99 2.99 2k8sA17 SER 55 H 0.25 0.10 0.19 -0.55 8.46 8.45 2k8sA17 SER 55 HA 0.03 0.10 1.12 -0.75 4.49 4.99 2k8sA17 SER 55 HB2 0.09 0.04 -0.02 -0.04 3.95 4.02 2k8sA17 SER 55 HB3 0.17 0.08 0.10 -0.04 3.93 4.24 2k8sA17 VAL 56 H -0.11 0.70 0.35 -0.55 8.24 8.63 2k8sA17 VAL 56 HA -0.03 0.17 0.68 -0.75 4.13 4.19 2k8sA17 VAL 56 HB -0.07 -0.10 0.07 -0.04 2.12 1.98 2k8sA17 VAL 56 HG13 -0.06 0.02 -0.39 -0.04 0.97 0.50 2k8sA17 VAL 56 HG23 -0.13 0.00 -0.05 -0.04 0.95 0.73 2k8sA17 PRO 57 HA -0.18 0.23 0.61 -0.51 4.44 4.59 2k8sA17 PRO 57 HB2 -0.20 0.07 -0.00 -0.04 2.28 2.11 2k8sA17 PRO 57 HB3 -0.34 0.01 0.15 -0.04 2.02 1.80 2k8sA17 PRO 57 HG2 0.10 0.14 0.09 -0.04 2.03 2.32 2k8sA17 PRO 57 HG3 0.05 -0.23 0.06 -0.04 2.03 1.88 2k8sA17 PRO 57 HD2 0.02 0.61 0.18 -0.04 3.68 4.46 2k8sA17 PRO 57 HD3 -0.01 -0.07 0.40 -0.04 3.65 3.93 2k8sA17 ALA 58 H -0.36 0.66 0.39 -0.55 8.40 8.54 2k8sA17 ALA 58 HA -0.11 0.12 0.90 -0.75 4.34 4.50 2k8sA17 ALA 58 HB3 -0.19 0.05 -0.03 -0.04 1.41 1.20 2k8sA17 LEU 59 H -0.00 0.89 0.21 -0.55 8.37 8.91 2k8sA17 LEU 59 HA 0.08 0.23 1.06 -0.75 4.35 4.97 2k8sA17 LEU 59 HB2 0.18 -0.03 0.06 -0.04 1.64 1.81 2k8sA17 LEU 59 HB3 0.14 0.00 0.19 -0.04 1.64 1.93 2k8sA17 LEU 59 HG 0.36 -0.03 -0.10 -0.04 1.64 1.82 2k8sA17 LEU 59 HD13 0.08 0.00 -0.10 -0.04 0.93 0.87 2k8sA17 LEU 59 HD23 0.06 0.02 -0.29 -0.04 0.89 0.65 2k8sA17 VAL 60 H 0.04 0.93 0.31 -0.55 8.24 8.97 2k8sA17 VAL 60 HA 0.03 0.20 0.58 -0.75 4.13 4.18 2k8sA17 VAL 60 HB 0.03 -0.11 0.22 -0.04 2.12 2.22 2k8sA17 VAL 60 HG13 0.04 -0.02 -0.38 -0.04 0.97 0.56 2k8sA17 VAL 60 HG23 0.16 0.01 -0.13 -0.04 0.95 0.96 2k8sA17 ILE 61 H 0.16 0.84 0.31 -0.55 8.25 9.02 2k8sA17 ILE 61 HA 0.02 0.15 0.87 -0.75 4.18 4.46 2k8sA17 ILE 61 HB 0.22 0.03 0.24 -0.04 1.89 2.33 2k8sA17 ILE 61 HG12 -0.05 -0.00 -0.12 -0.04 1.49 1.27 2k8sA17 ILE 61 HG13 0.15 0.08 -0.10 -0.04 1.21 1.30 2k8sA17 ILE 61 HG23 -0.07 0.00 -0.08 -0.04 0.93 0.74 2k8sA17 ILE 61 HD13 -0.19 -0.00 -0.01 -0.04 0.88 0.64 2k8sA17 ASP 62 H 0.03 0.64 0.29 -0.55 8.40 8.81 2k8sA17 ASP 62 HA 0.03 0.05 0.38 -0.75 4.63 4.33 2k8sA17 ASP 62 HB2 0.04 -0.01 -0.09 -0.04 2.71 2.60 2k8sA17 ASP 62 HB3 0.05 0.16 -0.06 -0.04 2.70 2.80 2k8sA17 GLY 63 H 0.03 0.04 -0.78 -0.55 8.43 7.18 2k8sA17 GLY 63 HA2 0.02 -0.02 0.21 -0.51 4.01 3.71 2k8sA17 GLY 63 HA3 0.01 0.25 0.87 -0.51 4.01 4.64 2k8sA17 ALA 64 H 0.03 0.54 -0.27 -0.55 8.40 8.15 2k8sA17 ALA 64 HA -0.14 0.16 0.78 -0.75 4.34 4.39 2k8sA17 ALA 64 HB3 -0.07 0.03 0.08 -0.04 1.41 1.41 2k8sA17 ALA 65 H -0.21 0.28 0.10 -0.55 8.40 8.02 2k8sA17 ALA 65 HA -0.12 0.04 0.43 -0.75 4.34 3.94 2k8sA17 ALA 65 HB3 -0.21 0.01 -0.09 -0.04 1.41 1.08 2k8sA17 PHE 66 H 0.05 0.83 0.27 -0.55 8.34 8.94 2k8sA17 PHE 66 HA -0.01 0.14 1.00 -0.75 4.62 5.00 2k8sA17 PHE 66 HB2 -0.02 0.06 0.27 -0.04 3.15 3.43 2k8sA17 PHE 66 HB3 0.01 0.02 0.06 -0.04 3.06 3.11 2k8sA17 PHE 66 HD2 -0.00 0.06 0.08 -0.04 7.28 7.37 2k8sA17 PHE 66 HE2 -0.00 0.01 0.01 -0.04 7.38 7.36 2k8sA17 PHE 66 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2k8sA17 HIS 67 H 0.16 0.20 0.12 -0.55 8.41 8.34 2k8sA17 HIS 67 HA 0.03 0.02 0.67 -0.75 4.63 4.59 2k8sA17 HIS 67 HB2 0.05 -0.02 0.10 -0.04 3.26 3.36 2k8sA17 HIS 67 HB3 0.05 0.14 -0.02 -0.04 3.20 3.33 2k8sA17 HIS 67 HD2 -0.01 0.36 0.09 -0.04 6.97 7.37 2k8sA17 HIS 67 HE1 -0.05 0.21 0.10 -0.04 7.75 7.97 2k8sA17 ILE 68 H 0.09 0.80 0.27 -0.55 8.25 8.86 2k8sA17 ILE 68 HA 0.11 0.13 0.93 -0.75 4.18 4.59 2k8sA17 ILE 68 HB 0.10 -0.06 0.14 -0.04 1.89 2.03 2k8sA17 ILE 68 HG12 0.11 0.07 -0.14 -0.04 1.49 1.49 2k8sA17 ILE 68 HG13 0.10 0.02 -0.12 -0.04 1.21 1.17 2k8sA17 ILE 68 HG23 0.10 -0.01 -0.04 -0.04 0.93 0.94 2k8sA17 ILE 68 HD13 0.27 -0.02 -0.07 -0.04 0.88 1.02 2k8sA17 ASN 69 H 0.11 0.17 -0.01 -0.55 8.53 8.25 2k8sA17 ASN 69 HA 0.10 0.04 0.27 -0.75 4.76 4.41 2k8sA17 ASN 69 HB2 0.07 0.23 -0.07 -0.04 2.88 3.07 2k8sA17 ASN 69 HB3 0.08 -0.13 0.14 -0.04 2.79 2.84 2k8sA17 ASN 69 HD21 0.06 0.01 -0.09 -0.04 7.03 6.97 2k8sA17 ASN 69 HD22 0.05 0.02 -0.05 -0.04 7.74 7.72 2k8sA17 PHE 70 H 0.17 0.16 0.05 -0.55 8.34 8.17 2k8sA17 PHE 70 HA 0.01 0.20 0.88 -0.75 4.62 4.96 2k8sA17 PHE 70 HB2 -0.01 0.01 -0.16 -0.04 3.15 2.95 2k8sA17 PHE 70 HB3 -0.00 0.00 0.11 -0.04 3.06 3.13 2k8sA17 PHE 70 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.12 2k8sA17 PHE 70 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.16 2k8sA17 PHE 70 HZ -0.02 -0.04 -0.11 -0.04 7.32 7.10 2k8sA17 GLY 71 H -0.24 0.64 0.26 -0.55 8.43 8.53 2k8sA17 GLY 71 HA2 -0.14 0.15 0.96 -0.51 4.01 4.47 2k8sA17 GLY 71 HA3 -0.15 -0.12 0.39 -0.51 4.01 3.62 2k8sA17 ALA 72 H -0.40 0.38 0.32 -0.55 8.40 8.15 2k8sA17 ALA 72 HA -0.45 0.23 0.72 -0.75 4.34 4.09 2k8sA17 ALA 72 HB3 -0.16 0.01 -0.04 -0.04 1.41 1.18 2k8sA17 GLY 73 H -0.12 0.24 0.14 -0.55 8.43 8.15 2k8sA17 GLY 73 HA2 0.03 0.22 1.15 -0.51 4.01 4.90 2k8sA17 GLY 73 HA3 0.18 0.05 0.36 -0.51 4.01 4.09 2k8sA17 ILE 74 H 0.00 0.82 0.28 -0.55 8.25 8.80 2k8sA17 ILE 74 HA -0.04 0.04 0.32 -0.75 4.18 3.74 2k8sA17 ILE 74 HB -0.06 -0.05 -0.13 -0.04 1.89 1.61 2k8sA17 ILE 74 HG12 -0.05 0.01 -0.08 -0.04 1.49 1.33 2k8sA17 ILE 74 HG13 -0.07 -0.06 0.01 -0.04 1.21 1.05 2k8sA17 ILE 74 HG23 -0.03 0.16 0.05 -0.04 0.93 1.07 2k8sA17 ILE 74 HD13 -0.10 0.04 -0.01 -0.04 0.88 0.77 2k8sA17 ASP 75 H 0.01 0.17 -0.07 -0.55 8.40 7.97 2k8sA17 ASP 75 HA -0.01 0.14 0.38 -0.75 4.63 4.38 2k8sA17 ASP 75 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 2k8sA17 ASP 75 HB3 0.01 -0.04 0.04 -0.04 2.70 2.66 2k8sA17 ASP 76 H 0.02 0.03 -0.47 -0.55 8.40 7.43 2k8sA17 ASP 76 HA 0.01 0.13 0.42 -0.75 4.63 4.44 2k8sA17 ASP 76 HB2 0.07 -0.07 0.07 -0.04 2.71 2.73 2k8sA17 ASP 76 HB3 0.03 0.06 0.11 -0.04 2.70 2.86 2k8sA17 LEU 77 H -0.01 0.21 -0.22 -0.55 8.37 7.80 2k8sA17 LEU 77 HA -0.01 0.10 0.49 -0.75 4.35 4.17 2k8sA17 LEU 77 HB2 -0.03 0.03 0.05 -0.04 1.64 1.65 2k8sA17 LEU 77 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.57 2k8sA17 LEU 77 HG -0.03 0.09 0.01 -0.04 1.64 1.67 2k8sA17 LEU 77 HD13 -0.06 -0.03 -0.13 -0.04 0.93 0.67 2k8sA17 LEU 77 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 2k8sA17 LYS 78 H -0.01 0.28 -0.24 -0.55 8.42 7.90 2k8sA17 LYS 78 HA -0.02 -0.02 0.49 -0.75 4.32 4.01 2k8sA17 LYS 78 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 2k8sA17 LYS 78 HB3 -0.01 0.01 0.18 -0.04 1.79 1.92 2k8sA17 LYS 78 HG2 -0.01 -0.01 -0.20 -0.04 1.46 1.19 2k8sA17 LYS 78 HG3 -0.02 -0.03 -0.05 -0.04 1.46 1.32 2k8sA17 LYS 78 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.50 2k8sA17 LYS 78 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 2k8sA17 LYS 78 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.81 2k8sA17 LYS 78 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.85 2k8sA17 GLY 79 H -0.01 0.28 0.30 -0.55 8.43 8.46 2k8sA17 GLY 79 HA2 -0.01 0.09 0.57 -0.51 4.01 4.15 2k8sA17 GLY 79 HA3 -0.01 0.07 0.24 -0.51 4.01 3.80 2k8sA17 SER 80 H -0.00 0.12 0.05 -0.55 8.46 8.08 2k8sA17 SER 80 HA -0.00 0.25 0.78 -0.75 4.49 4.76 2k8sA17 SER 80 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2k8sA17 SER 80 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96