============================================================================= 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 21.098 7.182 3.189 -99.200 -91.000 TYR 8 0.840 24.689 14.198 8.412 -99.200 -91.000 HIS 9 0.900 22.999 6.029 8.387 -99.200 -91.000 TYR 31 0.840 23.277 13.745 -9.315 -99.200 -91.000 HIS 37 0.900 26.269 6.455 12.596 -99.200 -91.000 PHE 66 1.000 14.558 16.883 -1.420 -99.200 -91.000 HIS 67 0.900 14.172 15.958 6.951 -99.200 -91.000 PHE 70 1.000 9.232 10.458 13.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8sA20 VAL 1 HA -0.02 -0.05 0.22 -0.75 4.13 3.53 2k8sA20 VAL 1 HB -0.04 -0.09 0.12 -0.04 2.12 2.07 2k8sA20 VAL 1 HG13 -0.10 0.03 -0.06 -0.04 0.97 0.80 2k8sA20 VAL 1 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 2k8sA20 ALA 2 H -0.01 0.10 0.05 -0.55 8.40 7.99 2k8sA20 ALA 2 HA -0.07 0.42 0.94 -0.75 4.34 4.87 2k8sA20 ALA 2 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 2k8sA20 SER 3 H 0.34 0.32 0.13 -0.55 8.46 8.70 2k8sA20 SER 3 HA 0.09 0.18 0.90 -0.75 4.49 4.91 2k8sA20 SER 3 HB2 0.07 -0.03 0.12 -0.04 3.95 4.06 2k8sA20 SER 3 HB3 0.10 0.05 0.04 -0.04 3.93 4.08 2k8sA20 LYS 4 H 0.05 0.13 0.17 -0.55 8.42 8.22 2k8sA20 LYS 4 HA 0.08 0.10 0.70 -0.75 4.32 4.45 2k8sA20 LYS 4 HB2 0.03 0.12 0.07 -0.04 1.87 2.04 2k8sA20 LYS 4 HB3 0.04 -0.01 0.08 -0.04 1.79 1.85 2k8sA20 LYS 4 HG2 0.03 -0.04 0.14 -0.04 1.46 1.54 2k8sA20 LYS 4 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.34 2k8sA20 LYS 4 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2k8sA20 LYS 4 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 2k8sA20 LYS 4 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2k8sA20 LYS 4 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2k8sA20 ALA 5 H 0.05 0.65 0.14 -0.55 8.40 8.70 2k8sA20 ALA 5 HA 0.01 0.26 1.05 -0.75 4.34 4.90 2k8sA20 ALA 5 HB3 -0.01 -0.01 -0.12 -0.04 1.41 1.24 2k8sA20 ILE 6 H 0.04 0.71 0.25 -0.55 8.25 8.70 2k8sA20 ILE 6 HA 0.03 0.30 0.80 -0.75 4.18 4.56 2k8sA20 ILE 6 HB 0.04 -0.07 0.23 -0.04 1.89 2.05 2k8sA20 ILE 6 HG12 0.01 0.04 -0.06 -0.04 1.49 1.44 2k8sA20 ILE 6 HG13 -0.00 -0.01 -0.03 -0.04 1.21 1.12 2k8sA20 ILE 6 HG23 -0.15 -0.01 -0.16 -0.04 0.93 0.57 2k8sA20 ILE 6 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 2k8sA20 PHE 7 H 0.17 0.72 0.28 -0.55 8.34 8.96 2k8sA20 PHE 7 HA 0.07 0.14 0.88 -0.75 4.62 4.96 2k8sA20 PHE 7 HB2 0.04 0.06 -0.01 -0.04 3.15 3.19 2k8sA20 PHE 7 HB3 0.06 -0.08 0.18 -0.04 3.06 3.18 2k8sA20 PHE 7 HD2 0.11 -0.02 -0.09 -0.04 7.28 7.24 2k8sA20 PHE 7 HE2 -0.16 -0.03 -0.14 -0.04 7.38 7.01 2k8sA20 PHE 7 HZ -0.06 -0.00 -0.07 -0.04 7.32 7.14 2k8sA20 TYR 8 H -0.03 0.85 0.36 -0.55 8.29 8.92 2k8sA20 TYR 8 HA -0.01 0.23 0.86 -0.75 4.56 4.88 2k8sA20 TYR 8 HB2 -0.06 0.12 0.12 -0.04 3.06 3.19 2k8sA20 TYR 8 HB3 -0.09 -0.09 0.10 -0.04 2.98 2.86 2k8sA20 TYR 8 HD2 -0.06 0.05 -0.01 -0.04 7.15 7.09 2k8sA20 TYR 8 HE2 -0.05 -0.01 -0.24 -0.04 6.85 6.51 2k8sA20 HIS 9 H 0.12 0.78 0.47 -0.55 8.41 9.24 2k8sA20 HIS 9 HA -0.06 0.07 0.67 -0.75 4.63 4.56 2k8sA20 HIS 9 HB2 -0.00 -0.19 0.19 -0.04 3.26 3.23 2k8sA20 HIS 9 HB3 -0.19 0.13 -0.14 -0.04 3.20 2.95 2k8sA20 HIS 9 HD2 0.30 0.17 -0.13 -0.04 6.97 7.27 2k8sA20 HIS 9 HE1 0.22 0.07 -0.12 -0.04 7.75 7.87 2k8sA20 ALA 10 H 0.09 0.10 0.17 -0.55 8.40 8.21 2k8sA20 ALA 10 HA -0.63 -0.03 0.97 -0.75 4.34 3.89 2k8sA20 ALA 10 HB3 -0.15 0.06 0.02 -0.04 1.41 1.30 2k8sA20 GLY 11 H 0.57 0.05 0.03 -0.55 8.43 8.53 2k8sA20 GLY 11 HA2 0.40 0.07 0.23 -0.51 4.01 4.20 2k8sA20 GLY 11 HA3 0.29 0.26 0.67 -0.51 4.01 4.72 2k8sA20 CYS 12 H 0.13 -0.17 -0.16 -0.55 8.50 7.75 2k8sA20 CYS 12 HA 0.04 0.24 0.48 -0.75 4.58 4.59 2k8sA20 CYS 12 HB2 -0.00 0.02 0.01 -0.04 2.97 2.96 2k8sA20 CYS 12 HB3 -0.01 0.11 -0.02 -0.04 2.97 3.00 2k8sA20 PRO 13 HA 0.04 0.10 0.28 -0.51 4.44 4.35 2k8sA20 PRO 13 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 2k8sA20 PRO 13 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 2k8sA20 PRO 13 HG2 0.03 0.08 0.11 -0.04 2.03 2.21 2k8sA20 PRO 13 HG3 0.03 0.10 0.15 -0.04 2.03 2.27 2k8sA20 PRO 13 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 2k8sA20 PRO 13 HD3 0.04 0.24 0.30 -0.04 3.65 4.18 2k8sA20 VAL 14 H 0.03 0.13 -0.50 -0.55 8.24 7.35 2k8sA20 VAL 14 HA 0.04 0.08 0.41 -0.75 4.13 3.90 2k8sA20 VAL 14 HB 0.04 0.03 0.04 -0.04 2.12 2.19 2k8sA20 VAL 14 HG13 0.04 0.03 0.00 -0.04 0.97 1.01 2k8sA20 VAL 14 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 2k8sA20 CYS 15 H 0.03 0.65 -0.27 -0.55 8.50 8.36 2k8sA20 CYS 15 HA 0.11 0.14 0.61 -0.75 4.58 4.69 2k8sA20 CYS 15 HB2 -0.00 0.00 0.04 -0.04 2.97 2.97 2k8sA20 CYS 15 HB3 -0.00 -0.05 0.07 -0.04 2.97 2.95 2k8sA20 VAL 16 H 0.03 0.35 -0.29 -0.55 8.24 7.78 2k8sA20 VAL 16 HA -0.01 0.09 0.33 -0.75 4.13 3.78 2k8sA20 VAL 16 HB 0.02 0.07 0.17 -0.04 2.12 2.34 2k8sA20 VAL 16 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 2k8sA20 VAL 16 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 2k8sA20 SER 17 H 0.02 0.25 -0.07 -0.55 8.46 8.12 2k8sA20 SER 17 HA 0.00 0.13 0.42 -0.75 4.49 4.29 2k8sA20 SER 17 HB2 0.02 0.04 -0.03 -0.04 3.95 3.93 2k8sA20 SER 17 HB3 0.02 0.04 0.06 -0.04 3.93 4.01 2k8sA20 ALA 18 H 0.06 0.21 -0.39 -0.55 8.40 7.74 2k8sA20 ALA 18 HA 0.07 0.02 0.41 -0.75 4.34 4.09 2k8sA20 ALA 18 HB3 0.19 0.05 0.10 -0.04 1.41 1.71 2k8sA20 GLU 19 H 0.03 0.52 -0.41 -0.55 8.60 8.19 2k8sA20 GLU 19 HA -0.46 -0.04 0.47 -0.75 4.29 3.51 2k8sA20 GLU 19 HB2 -0.23 0.06 0.11 -0.04 2.09 1.99 2k8sA20 GLU 19 HB3 -0.12 0.18 0.13 -0.04 1.99 2.14 2k8sA20 GLU 19 HG2 -0.21 0.03 -0.18 -0.04 2.34 1.94 2k8sA20 GLU 19 HG3 -0.53 -0.04 0.00 -0.04 2.34 1.73 2k8sA20 GLN 20 H -0.04 0.30 -0.29 -0.55 8.47 7.89 2k8sA20 GLN 20 HA -0.06 0.10 0.34 -0.75 4.36 3.99 2k8sA20 GLN 20 HB2 -0.02 0.02 0.09 -0.04 2.15 2.21 2k8sA20 GLN 20 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 2k8sA20 GLN 20 HG2 -0.03 -0.02 -0.02 -0.04 2.40 2.30 2k8sA20 GLN 20 HG3 -0.04 0.22 0.07 -0.04 2.39 2.60 2k8sA20 GLN 20 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.89 2k8sA20 GLN 20 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.56 2k8sA20 ALA 21 H -0.03 0.10 -0.70 -0.55 8.40 7.23 2k8sA20 ALA 21 HA -0.01 0.23 0.93 -0.75 4.34 4.74 2k8sA20 ALA 21 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 2k8sA20 VAL 22 H 0.01 0.37 0.23 -0.55 8.24 8.30 2k8sA20 VAL 22 HA 0.01 0.07 0.43 -0.75 4.13 3.89 2k8sA20 VAL 22 HB 0.11 0.07 0.17 -0.04 2.12 2.43 2k8sA20 VAL 22 HG13 0.06 0.00 -0.06 -0.04 0.97 0.94 2k8sA20 VAL 22 HG23 0.05 -0.01 0.09 -0.04 0.95 1.04 2k8sA20 ALA 23 H -0.10 0.40 0.13 -0.55 8.40 8.28 2k8sA20 ALA 23 HA -0.09 0.08 0.46 -0.75 4.34 4.04 2k8sA20 ALA 23 HB3 -0.50 0.02 0.13 -0.04 1.41 1.01 2k8sA20 ASN 24 H -0.06 -0.06 -0.96 -0.55 8.53 6.91 2k8sA20 ASN 24 HA -0.05 0.11 0.62 -0.75 4.76 4.68 2k8sA20 ASN 24 HB2 -0.05 -0.03 -0.17 -0.04 2.88 2.59 2k8sA20 ASN 24 HB3 -0.03 0.11 -0.25 -0.04 2.79 2.57 2k8sA20 ASN 24 HD21 -0.04 -0.02 -0.00 -0.04 7.03 6.93 2k8sA20 ASN 24 HD22 -0.02 -0.07 0.00 -0.04 7.74 7.60 2k8sA20 ALA 25 H -0.02 0.29 -0.20 -0.55 8.40 7.92 2k8sA20 ALA 25 HA -0.00 0.01 0.45 -0.75 4.34 4.04 2k8sA20 ALA 25 HB3 0.00 0.01 0.14 -0.04 1.41 1.53 2k8sA20 ILE 26 H 0.01 0.39 -0.09 -0.55 8.25 8.01 2k8sA20 ILE 26 HA 0.06 0.03 0.66 -0.75 4.18 4.18 2k8sA20 ILE 26 HB 0.04 -0.00 0.10 -0.04 1.89 1.99 2k8sA20 ILE 26 HG12 0.08 0.00 -0.05 -0.04 1.49 1.47 2k8sA20 ILE 26 HG13 0.03 0.05 0.03 -0.04 1.21 1.28 2k8sA20 ILE 26 HG23 0.19 -0.00 -0.14 -0.04 0.93 0.93 2k8sA20 ILE 26 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 2k8sA20 ASP 27 H 0.03 0.12 0.21 -0.55 8.40 8.20 2k8sA20 ASP 27 HA -0.00 0.31 0.77 -0.75 4.63 4.96 2k8sA20 ASP 27 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.77 2k8sA20 ASP 27 HB3 -0.01 0.17 0.05 -0.04 2.70 2.88 2k8sA20 PRO 28 HA 0.03 0.35 0.55 -0.51 4.44 4.87 2k8sA20 PRO 28 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 2k8sA20 PRO 28 HB3 0.01 -0.01 0.21 -0.04 2.02 2.19 2k8sA20 PRO 28 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 2k8sA20 PRO 28 HG3 -0.00 0.11 0.18 -0.04 2.03 2.28 2k8sA20 PRO 28 HD2 -0.01 0.06 0.20 -0.04 3.68 3.90 2k8sA20 PRO 28 HD3 -0.01 0.25 0.32 -0.04 3.65 4.17 2k8sA20 SER 29 H -0.01 -0.01 -0.57 -0.55 8.46 7.32 2k8sA20 SER 29 HA -0.02 0.15 0.62 -0.75 4.49 4.48 2k8sA20 SER 29 HB2 -0.03 -0.03 0.02 -0.04 3.95 3.87 2k8sA20 SER 29 HB3 -0.03 0.02 0.01 -0.04 3.93 3.89 2k8sA20 LYS 30 H -0.05 0.11 -0.06 -0.55 8.42 7.87 2k8sA20 LYS 30 HA -0.20 0.10 0.56 -0.75 4.32 4.02 2k8sA20 LYS 30 HB2 -0.11 -0.05 0.10 -0.04 1.87 1.76 2k8sA20 LYS 30 HB3 -0.08 0.03 0.19 -0.04 1.79 1.88 2k8sA20 LYS 30 HG2 -1.05 0.05 -0.23 -0.04 1.46 0.18 2k8sA20 LYS 30 HG3 -0.37 -0.00 0.02 -0.04 1.46 1.06 2k8sA20 LYS 30 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 2k8sA20 LYS 30 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.66 2k8sA20 LYS 30 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2k8sA20 LYS 30 HE3 -0.08 0.00 0.00 -0.04 2.99 2.87 2k8sA20 TYR 31 H 0.02 0.42 0.08 -0.55 8.29 8.27 2k8sA20 TYR 31 HA 0.01 0.15 0.76 -0.75 4.56 4.72 2k8sA20 TYR 31 HB2 0.01 -0.07 -0.09 -0.04 3.06 2.86 2k8sA20 TYR 31 HB3 0.02 0.09 -0.04 -0.04 2.98 3.01 2k8sA20 TYR 31 HD2 0.01 -0.06 0.06 -0.04 7.15 7.12 2k8sA20 TYR 31 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 2k8sA20 THR 32 H 0.16 0.51 -0.15 -0.55 8.28 8.25 2k8sA20 THR 32 HA 0.05 0.17 0.50 -0.75 4.39 4.35 2k8sA20 THR 32 HB 0.05 -0.19 0.11 -0.04 4.32 4.25 2k8sA20 THR 32 HG23 0.03 0.01 -0.09 -0.04 1.22 1.12 2k8sA20 VAL 33 H 0.05 0.33 0.21 -0.55 8.24 8.28 2k8sA20 VAL 33 HA 0.06 0.16 0.64 -0.75 4.13 4.24 2k8sA20 VAL 33 HB 0.01 -0.04 0.19 -0.04 2.12 2.24 2k8sA20 VAL 33 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 2k8sA20 VAL 33 HG23 0.06 0.16 -0.24 -0.04 0.95 0.88 2k8sA20 GLU 34 H 0.05 0.64 0.35 -0.55 8.60 9.09 2k8sA20 GLU 34 HA 0.02 0.15 0.95 -0.75 4.29 4.66 2k8sA20 GLU 34 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.10 2k8sA20 GLU 34 HB3 -0.01 -0.00 -0.07 -0.04 1.99 1.86 2k8sA20 GLU 34 HG2 0.01 0.04 -0.15 -0.04 2.34 2.20 2k8sA20 GLU 34 HG3 0.02 0.07 -0.25 -0.04 2.34 2.13 2k8sA20 ILE 35 H 0.04 0.22 0.14 -0.55 8.25 8.10 2k8sA20 ILE 35 HA 0.23 0.20 0.95 -0.75 4.18 4.80 2k8sA20 ILE 35 HB 0.10 -0.02 0.15 -0.04 1.89 2.08 2k8sA20 ILE 35 HG12 0.06 -0.01 -0.03 -0.04 1.49 1.47 2k8sA20 ILE 35 HG13 0.02 0.04 -0.07 -0.04 1.21 1.16 2k8sA20 ILE 35 HG23 0.47 -0.00 -0.11 -0.04 0.93 1.24 2k8sA20 ILE 35 HD13 -0.10 0.01 -0.01 -0.04 0.88 0.73 2k8sA20 VAL 36 H 0.03 0.73 0.30 -0.55 8.24 8.75 2k8sA20 VAL 36 HA -0.08 0.18 0.94 -0.75 4.13 4.41 2k8sA20 VAL 36 HB -1.14 -0.06 -0.03 -0.04 2.12 0.86 2k8sA20 VAL 36 HG13 -0.29 0.01 -0.10 -0.04 0.97 0.55 2k8sA20 VAL 36 HG23 -0.25 0.05 -0.29 -0.04 0.95 0.41 2k8sA20 HIS 37 H 0.02 0.22 0.14 -0.55 8.41 8.26 2k8sA20 HIS 37 HA -0.25 0.32 1.00 -0.75 4.63 4.95 2k8sA20 HIS 37 HB2 -0.15 0.06 -0.09 -0.04 3.26 3.04 2k8sA20 HIS 37 HB3 -0.06 0.02 0.08 -0.04 3.20 3.20 2k8sA20 HIS 37 HD2 -0.50 -0.04 -0.23 -0.04 6.97 6.16 2k8sA20 HIS 37 HE1 -0.01 0.17 -0.24 -0.04 7.75 7.63 2k8sA20 LEU 38 H -0.29 0.71 0.42 -0.55 8.37 8.66 2k8sA20 LEU 38 HA 0.02 0.20 0.62 -0.75 4.35 4.44 2k8sA20 LEU 38 HB2 -0.19 -0.03 0.01 -0.04 1.64 1.40 2k8sA20 LEU 38 HB3 -0.14 0.04 -0.07 -0.04 1.64 1.44 2k8sA20 LEU 38 HG -0.15 -0.00 -0.12 -0.04 1.64 1.33 2k8sA20 LEU 38 HD13 -0.36 -0.00 -0.14 -0.04 0.93 0.38 2k8sA20 LEU 38 HD23 -0.10 0.03 -0.14 -0.04 0.89 0.65 2k8sA20 GLY 39 H -0.92 0.06 0.00 -0.55 8.43 7.03 2k8sA20 GLY 39 HA2 -0.10 0.13 0.20 -0.51 4.01 3.73 2k8sA20 GLY 39 HA3 -0.15 0.11 0.31 -0.51 4.01 3.77 2k8sA20 THR 40 H 0.08 0.05 -0.95 -0.55 8.28 6.91 2k8sA20 THR 40 HA 0.08 0.24 0.88 -0.75 4.39 4.84 2k8sA20 THR 40 HB 0.14 0.04 -0.05 -0.04 4.32 4.42 2k8sA20 THR 40 HG23 0.04 0.00 0.06 -0.04 1.22 1.28 2k8sA20 ASP 41 H 0.03 0.34 -0.14 -0.55 8.40 8.08 2k8sA20 ASP 41 HA 0.02 0.11 0.82 -0.75 4.63 4.83 2k8sA20 ASP 41 HB2 0.03 0.14 -0.19 -0.04 2.71 2.66 2k8sA20 ASP 41 HB3 0.04 0.04 0.14 -0.04 2.70 2.88 2k8sA20 LYS 42 H 0.00 0.26 0.11 -0.55 8.42 8.24 2k8sA20 LYS 42 HA -0.02 0.19 0.74 -0.75 4.32 4.47 2k8sA20 LYS 42 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 2k8sA20 LYS 42 HB3 -0.02 0.05 0.17 -0.04 1.79 1.95 2k8sA20 LYS 42 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.39 2k8sA20 LYS 42 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.30 2k8sA20 LYS 42 HD2 -0.02 0.14 0.06 -0.04 1.69 1.83 2k8sA20 LYS 42 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 2k8sA20 LYS 42 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2k8sA20 LYS 42 HE3 -0.01 -0.07 0.00 -0.04 2.99 2.87 2k8sA20 ALA 43 H 0.01 0.09 -0.20 -0.55 8.40 7.75 2k8sA20 ALA 43 HA 0.00 0.18 0.66 -0.75 4.34 4.43 2k8sA20 ALA 43 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2k8sA20 ARG 44 H 0.02 0.22 -0.31 -0.55 8.46 7.83 2k8sA20 ARG 44 HA 0.04 0.11 0.57 -0.75 4.34 4.31 2k8sA20 ARG 44 HB2 0.08 0.18 0.07 -0.04 1.90 2.19 2k8sA20 ARG 44 HB3 0.18 -0.02 0.08 -0.04 1.80 2.00 2k8sA20 ARG 44 HG2 0.07 0.00 0.00 -0.04 1.67 1.70 2k8sA20 ARG 44 HG3 0.05 -0.02 -0.06 -0.04 1.67 1.60 2k8sA20 ARG 44 HD2 0.13 -0.02 -0.04 -0.04 3.22 3.25 2k8sA20 ARG 44 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 2k8sA20 ILE 45 H -0.01 0.28 -0.79 -0.55 8.25 7.18 2k8sA20 ILE 45 HA -0.09 0.07 0.52 -0.75 4.18 3.93 2k8sA20 ILE 45 HB -0.03 0.15 0.13 -0.04 1.89 2.09 2k8sA20 ILE 45 HG12 -0.04 -0.17 0.16 -0.04 1.49 1.40 2k8sA20 ILE 45 HG13 -0.04 0.15 0.05 -0.04 1.21 1.33 2k8sA20 ILE 45 HG23 -0.06 0.00 -0.11 -0.04 0.93 0.72 2k8sA20 ILE 45 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.66 2k8sA20 ALA 46 H -0.02 0.30 -0.16 -0.55 8.40 7.97 2k8sA20 ALA 46 HA -0.02 0.10 0.43 -0.75 4.34 4.09 2k8sA20 ALA 46 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 2k8sA20 GLU 47 H 0.00 0.07 -0.48 -0.55 8.60 7.64 2k8sA20 GLU 47 HA 0.02 0.10 0.47 -0.75 4.29 4.12 2k8sA20 GLU 47 HB2 0.04 -0.01 0.10 -0.04 2.09 2.18 2k8sA20 GLU 47 HB3 0.09 0.15 0.07 -0.04 1.99 2.25 2k8sA20 GLU 47 HG2 0.06 -0.00 -0.02 -0.04 2.34 2.35 2k8sA20 GLU 47 HG3 0.07 -0.01 -0.03 -0.04 2.34 2.34 2k8sA20 ALA 48 H -0.04 0.43 -0.32 -0.55 8.40 7.92 2k8sA20 ALA 48 HA -0.09 0.01 0.44 -0.75 4.34 3.95 2k8sA20 ALA 48 HB3 -0.30 0.06 0.11 -0.04 1.41 1.24 2k8sA20 GLU 49 H -0.05 0.36 -0.31 -0.55 8.60 8.05 2k8sA20 GLU 49 HA -0.04 0.04 0.39 -0.75 4.29 3.93 2k8sA20 GLU 49 HB2 -0.02 0.22 0.11 -0.04 2.09 2.36 2k8sA20 GLU 49 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.92 2k8sA20 GLU 49 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 2k8sA20 GLU 49 HG3 -0.04 0.26 0.13 -0.04 2.34 2.65 2k8sA20 LYS 50 H -0.01 0.26 -0.41 -0.55 8.42 7.70 2k8sA20 LYS 50 HA -0.01 0.04 0.40 -0.75 4.32 4.00 2k8sA20 LYS 50 HB2 0.01 0.15 0.15 -0.04 1.87 2.14 2k8sA20 LYS 50 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 2k8sA20 LYS 50 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 2k8sA20 LYS 50 HG3 -0.00 0.27 0.20 -0.04 1.46 1.88 2k8sA20 LYS 50 HD2 0.01 -0.02 0.07 -0.04 1.69 1.70 2k8sA20 LYS 50 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2k8sA20 LYS 50 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.90 2k8sA20 LYS 50 HE3 0.00 -0.02 -0.21 -0.04 2.99 2.72 2k8sA20 ALA 51 H -0.00 0.34 -0.14 -0.55 8.40 8.05 2k8sA20 ALA 51 HA -0.01 0.09 0.43 -0.75 4.34 4.10 2k8sA20 ALA 51 HB3 0.03 -0.03 0.06 -0.04 1.41 1.44 2k8sA20 GLY 52 H -0.03 0.24 -0.60 -0.55 8.43 7.49 2k8sA20 GLY 52 HA2 -0.03 0.07 0.24 -0.51 4.01 3.78 2k8sA20 GLY 52 HA3 -0.05 0.11 0.68 -0.51 4.01 4.24 2k8sA20 VAL 53 H -0.05 0.61 0.02 -0.55 8.24 8.26 2k8sA20 VAL 53 HA 0.01 0.04 0.57 -0.75 4.13 4.00 2k8sA20 VAL 53 HB -0.20 -0.04 0.09 -0.04 2.12 1.94 2k8sA20 VAL 53 HG13 -0.17 -0.02 -0.20 -0.04 0.97 0.54 2k8sA20 VAL 53 HG23 -0.11 0.01 -0.06 -0.04 0.95 0.74 2k8sA20 LYS 54 H 0.64 0.25 0.24 -0.55 8.42 9.00 2k8sA20 LYS 54 HA -0.03 0.15 0.73 -0.75 4.32 4.41 2k8sA20 LYS 54 HB2 -0.25 0.03 0.10 -0.04 1.87 1.71 2k8sA20 LYS 54 HB3 -0.12 -0.07 0.08 -0.04 1.79 1.64 2k8sA20 LYS 54 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.33 2k8sA20 LYS 54 HG3 0.06 0.17 -0.17 -0.04 1.46 1.48 2k8sA20 LYS 54 HD2 0.08 0.05 0.05 -0.04 1.69 1.84 2k8sA20 LYS 54 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.57 2k8sA20 LYS 54 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2k8sA20 LYS 54 HE3 0.01 0.09 0.01 -0.04 2.99 3.06 2k8sA20 SER 55 H 0.12 0.19 0.09 -0.55 8.46 8.31 2k8sA20 SER 55 HA -0.14 0.07 0.69 -0.75 4.49 4.36 2k8sA20 SER 55 HB2 -0.33 0.04 -0.10 -0.04 3.95 3.52 2k8sA20 SER 55 HB3 -0.23 -0.02 -0.10 -0.04 3.93 3.54 2k8sA20 VAL 56 H -0.13 0.69 0.25 -0.55 8.24 8.50 2k8sA20 VAL 56 HA -0.03 0.19 0.78 -0.75 4.13 4.32 2k8sA20 VAL 56 HB -0.02 -0.17 0.15 -0.04 2.12 2.05 2k8sA20 VAL 56 HG13 -0.13 0.03 -0.33 -0.04 0.97 0.50 2k8sA20 VAL 56 HG23 -0.09 0.04 0.02 -0.04 0.95 0.88 2k8sA20 PRO 57 HA -0.08 0.24 0.67 -0.51 4.44 4.76 2k8sA20 PRO 57 HB2 -0.47 0.09 -0.04 -0.04 2.28 1.82 2k8sA20 PRO 57 HB3 -0.18 -0.11 0.10 -0.04 2.02 1.79 2k8sA20 PRO 57 HG2 -0.03 0.10 0.10 -0.04 2.03 2.16 2k8sA20 PRO 57 HG3 -0.01 -0.07 -0.06 -0.04 2.03 1.85 2k8sA20 PRO 57 HD2 -0.01 0.40 0.17 -0.04 3.68 4.19 2k8sA20 PRO 57 HD3 -0.02 -0.08 0.25 -0.04 3.65 3.76 2k8sA20 ALA 58 H -0.16 0.79 0.41 -0.55 8.40 8.90 2k8sA20 ALA 58 HA -0.07 0.16 0.77 -0.75 4.34 4.44 2k8sA20 ALA 58 HB3 -0.12 0.04 -0.07 -0.04 1.41 1.22 2k8sA20 LEU 59 H 0.00 0.91 0.20 -0.55 8.37 8.93 2k8sA20 LEU 59 HA 0.06 0.23 0.97 -0.75 4.35 4.85 2k8sA20 LEU 59 HB2 0.15 -0.04 0.03 -0.04 1.64 1.73 2k8sA20 LEU 59 HB3 0.14 0.03 0.24 -0.04 1.64 2.01 2k8sA20 LEU 59 HG 0.11 -0.02 -0.30 -0.04 1.64 1.38 2k8sA20 LEU 59 HD13 0.23 0.02 -0.28 -0.04 0.93 0.85 2k8sA20 LEU 59 HD23 0.07 0.00 -0.08 -0.04 0.89 0.84 2k8sA20 VAL 60 H 0.05 0.92 0.28 -0.55 8.24 8.94 2k8sA20 VAL 60 HA -0.01 0.29 0.51 -0.75 4.13 4.16 2k8sA20 VAL 60 HB 0.04 -0.12 0.25 -0.04 2.12 2.25 2k8sA20 VAL 60 HG13 -0.00 0.00 -0.32 -0.04 0.97 0.61 2k8sA20 VAL 60 HG23 0.05 0.04 -0.09 -0.04 0.95 0.91 2k8sA20 ILE 61 H 0.12 0.80 0.31 -0.55 8.25 8.93 2k8sA20 ILE 61 HA -0.01 0.10 0.79 -0.75 4.18 4.30 2k8sA20 ILE 61 HB 0.22 0.03 0.24 -0.04 1.89 2.34 2k8sA20 ILE 61 HG12 -0.02 -0.02 -0.13 -0.04 1.49 1.28 2k8sA20 ILE 61 HG13 0.16 0.10 -0.11 -0.04 1.21 1.32 2k8sA20 ILE 61 HG23 -0.13 0.01 -0.09 -0.04 0.93 0.67 2k8sA20 ILE 61 HD13 -0.13 -0.00 -0.01 -0.04 0.88 0.70 2k8sA20 ASP 62 H -0.01 0.47 0.24 -0.55 8.40 8.54 2k8sA20 ASP 62 HA 0.00 0.07 0.36 -0.75 4.63 4.31 2k8sA20 ASP 62 HB2 0.00 0.14 -0.30 -0.04 2.71 2.51 2k8sA20 ASP 62 HB3 0.01 -0.00 0.16 -0.04 2.70 2.83 2k8sA20 GLY 63 H -0.00 0.00 -1.09 -0.55 8.43 6.79 2k8sA20 GLY 63 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.71 2k8sA20 GLY 63 HA3 -0.02 0.20 0.74 -0.51 4.01 4.43 2k8sA20 ALA 64 H -0.03 0.41 -0.06 -0.55 8.40 8.17 2k8sA20 ALA 64 HA -0.19 0.15 0.68 -0.75 4.34 4.22 2k8sA20 ALA 64 HB3 -0.22 0.02 0.10 -0.04 1.41 1.26 2k8sA20 ALA 65 H -0.28 0.28 0.19 -0.55 8.40 8.04 2k8sA20 ALA 65 HA -0.18 0.05 0.46 -0.75 4.34 3.92 2k8sA20 ALA 65 HB3 -0.25 0.04 -0.11 -0.04 1.41 1.05 2k8sA20 PHE 66 H -0.00 0.76 0.17 -0.55 8.34 8.72 2k8sA20 PHE 66 HA -0.12 0.14 0.95 -0.75 4.62 4.84 2k8sA20 PHE 66 HB2 -0.04 0.02 0.27 -0.04 3.15 3.36 2k8sA20 PHE 66 HB3 -0.02 0.02 0.06 -0.04 3.06 3.07 2k8sA20 PHE 66 HD2 -0.03 0.08 0.09 -0.04 7.28 7.39 2k8sA20 PHE 66 HE2 -0.02 0.01 0.03 -0.04 7.38 7.35 2k8sA20 PHE 66 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.25 2k8sA20 HIS 67 H -0.08 0.20 0.14 -0.55 8.41 8.12 2k8sA20 HIS 67 HA -0.00 0.11 0.65 -0.75 4.63 4.63 2k8sA20 HIS 67 HB2 0.03 -0.03 0.07 -0.04 3.26 3.29 2k8sA20 HIS 67 HB3 -0.00 0.09 -0.06 -0.04 3.20 3.19 2k8sA20 HIS 67 HD2 -0.07 0.50 0.05 -0.04 6.97 7.40 2k8sA20 HIS 67 HE1 -0.06 0.13 0.13 -0.04 7.75 7.91 2k8sA20 ILE 68 H 0.06 0.80 0.24 -0.55 8.25 8.80 2k8sA20 ILE 68 HA 0.09 0.11 0.92 -0.75 4.18 4.55 2k8sA20 ILE 68 HB 0.03 -0.06 0.11 -0.04 1.89 1.93 2k8sA20 ILE 68 HG12 0.09 0.06 -0.12 -0.04 1.49 1.47 2k8sA20 ILE 68 HG13 0.04 0.04 -0.12 -0.04 1.21 1.13 2k8sA20 ILE 68 HG23 0.09 -0.02 -0.07 -0.04 0.93 0.89 2k8sA20 ILE 68 HD13 0.18 -0.02 -0.08 -0.04 0.88 0.91 2k8sA20 ASN 69 H 0.09 0.16 0.05 -0.55 8.53 8.28 2k8sA20 ASN 69 HA 0.09 0.03 0.28 -0.75 4.76 4.41 2k8sA20 ASN 69 HB2 0.06 0.25 0.01 -0.04 2.88 3.16 2k8sA20 ASN 69 HB3 0.08 -0.10 0.13 -0.04 2.79 2.87 2k8sA20 ASN 69 HD21 0.05 0.07 -0.05 -0.04 7.03 7.06 2k8sA20 ASN 69 HD22 0.05 -0.02 -0.05 -0.04 7.74 7.69 2k8sA20 PHE 70 H 0.18 0.15 0.07 -0.55 8.34 8.19 2k8sA20 PHE 70 HA -0.01 0.15 0.85 -0.75 4.62 4.85 2k8sA20 PHE 70 HB2 -0.01 0.00 -0.01 -0.04 3.15 3.10 2k8sA20 PHE 70 HB3 -0.00 0.01 0.17 -0.04 3.06 3.20 2k8sA20 PHE 70 HD2 -0.03 0.01 -0.07 -0.04 7.28 7.16 2k8sA20 PHE 70 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.26 2k8sA20 PHE 70 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.20 2k8sA20 GLY 71 H -0.29 0.21 -0.08 -0.55 8.43 7.73 2k8sA20 GLY 71 HA2 -0.10 0.15 0.99 -0.51 4.01 4.54 2k8sA20 GLY 71 HA3 -0.12 0.09 0.46 -0.51 4.01 3.93 2k8sA20 ALA 72 H -0.23 0.57 0.27 -0.55 8.40 8.46 2k8sA20 ALA 72 HA -0.28 0.18 0.88 -0.75 4.34 4.36 2k8sA20 ALA 72 HB3 -0.11 0.01 -0.03 -0.04 1.41 1.24 2k8sA20 GLY 73 H -0.26 0.18 0.12 -0.55 8.43 7.93 2k8sA20 GLY 73 HA2 -0.18 0.17 0.81 -0.51 4.01 4.31 2k8sA20 GLY 73 HA3 -0.12 0.05 0.41 -0.51 4.01 3.84 2k8sA20 ILE 74 H -0.10 0.93 0.26 -0.55 8.25 8.79 2k8sA20 ILE 74 HA -0.10 0.05 0.24 -0.75 4.18 3.62 2k8sA20 ILE 74 HB -0.10 0.07 -0.11 -0.04 1.89 1.71 2k8sA20 ILE 74 HG12 -0.07 -0.08 -0.09 -0.04 1.49 1.21 2k8sA20 ILE 74 HG13 -0.11 -0.06 0.00 -0.04 1.21 1.01 2k8sA20 ILE 74 HG23 -0.06 0.07 0.06 -0.04 0.93 0.97 2k8sA20 ILE 74 HD13 -0.08 0.06 -0.04 -0.04 0.88 0.78 2k8sA20 ASP 75 H -0.06 0.13 -0.28 -0.55 8.40 7.65 2k8sA20 ASP 75 HA -0.04 0.09 0.36 -0.75 4.63 4.30 2k8sA20 ASP 75 HB2 -0.03 0.05 0.08 -0.04 2.71 2.78 2k8sA20 ASP 75 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.64 2k8sA20 ASP 76 H -0.05 0.26 -0.34 -0.55 8.40 7.72 2k8sA20 ASP 76 HA -0.02 0.10 0.36 -0.75 4.63 4.31 2k8sA20 ASP 76 HB2 -0.06 0.07 0.02 -0.04 2.71 2.71 2k8sA20 ASP 76 HB3 -0.03 0.03 0.06 -0.04 2.70 2.72 2k8sA20 LEU 77 H -0.06 0.14 -0.50 -0.55 8.37 7.41 2k8sA20 LEU 77 HA -0.05 0.18 0.76 -0.75 4.35 4.49 2k8sA20 LEU 77 HB2 -0.08 0.05 0.02 -0.04 1.64 1.59 2k8sA20 LEU 77 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 2k8sA20 LEU 77 HG -0.08 0.05 -0.21 -0.04 1.64 1.35 2k8sA20 LEU 77 HD13 -0.12 -0.04 -0.17 -0.04 0.93 0.56 2k8sA20 LEU 77 HD23 -0.07 0.02 -0.13 -0.04 0.89 0.67 2k8sA20 LYS 78 H -0.05 0.37 0.02 -0.55 8.42 8.21 2k8sA20 LYS 78 HA -0.04 0.04 0.55 -0.75 4.32 4.12 2k8sA20 LYS 78 HB2 -0.05 0.00 0.05 -0.04 1.87 1.83 2k8sA20 LYS 78 HB3 -0.04 -0.04 0.09 -0.04 1.79 1.76 2k8sA20 LYS 78 HG2 -0.03 0.00 -0.14 -0.04 1.46 1.26 2k8sA20 LYS 78 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.36 2k8sA20 LYS 78 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.53 2k8sA20 LYS 78 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.52 2k8sA20 LYS 78 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2k8sA20 LYS 78 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.88 2k8sA20 GLY 79 H -0.03 0.39 0.00 -0.55 8.43 8.25 2k8sA20 GLY 79 HA2 -0.02 0.11 0.61 -0.51 4.01 4.21 2k8sA20 GLY 79 HA3 -0.02 -0.00 0.31 -0.51 4.01 3.79 2k8sA20 SER 80 H -0.01 0.12 0.03 -0.55 8.46 8.05 2k8sA20 SER 80 HA -0.01 0.27 0.54 -0.75 4.49 4.53 2k8sA20 SER 80 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2k8sA20 SER 80 HB3 -0.01 0.02 0.05 -0.04 3.93 3.96