============================================================================= 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 20.969 8.305 3.695 -99.200 -91.000 TYR 8 0.840 24.231 15.369 7.146 -99.200 -91.000 HIS 9 0.900 22.786 6.139 8.393 -99.200 -91.000 TYR 31 0.840 23.250 13.679 -9.946 -99.200 -91.000 HIS 37 0.900 26.104 6.002 12.300 -99.200 -91.000 PHE 66 1.000 14.477 17.324 -1.720 -99.200 -91.000 HIS 67 0.900 14.059 15.800 6.799 -99.200 -91.000 PHE 70 1.000 8.876 11.531 10.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8sA19 VAL 1 HA 0.00 -0.09 0.21 -0.75 4.13 3.49 2k8sA19 VAL 1 HB 0.09 -0.03 0.01 -0.04 2.12 2.15 2k8sA19 VAL 1 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 2k8sA19 VAL 1 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 2k8sA19 ALA 2 H -0.00 0.06 0.05 -0.55 8.40 7.96 2k8sA19 ALA 2 HA -0.06 0.38 0.81 -0.75 4.34 4.72 2k8sA19 ALA 2 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.46 2k8sA19 SER 3 H 0.41 0.39 0.21 -0.55 8.46 8.93 2k8sA19 SER 3 HA 0.10 0.06 0.47 -0.75 4.49 4.37 2k8sA19 SER 3 HB2 0.13 -0.00 -0.00 -0.04 3.95 4.03 2k8sA19 SER 3 HB3 0.06 -0.07 0.06 -0.04 3.93 3.94 2k8sA19 LYS 4 H 0.05 0.10 0.17 -0.55 8.42 8.18 2k8sA19 LYS 4 HA 0.05 0.21 0.73 -0.75 4.32 4.56 2k8sA19 LYS 4 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 2k8sA19 LYS 4 HB3 0.03 -0.08 0.18 -0.04 1.79 1.88 2k8sA19 LYS 4 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.37 2k8sA19 LYS 4 HG3 0.02 0.01 -0.20 -0.04 1.46 1.24 2k8sA19 LYS 4 HD2 0.03 0.11 0.04 -0.04 1.69 1.83 2k8sA19 LYS 4 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 2k8sA19 LYS 4 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.86 2k8sA19 LYS 4 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2k8sA19 ALA 5 H 0.05 0.64 0.25 -0.55 8.40 8.80 2k8sA19 ALA 5 HA 0.03 0.36 1.11 -0.75 4.34 5.09 2k8sA19 ALA 5 HB3 0.05 -0.00 -0.15 -0.04 1.41 1.27 2k8sA19 ILE 6 H 0.04 0.47 0.25 -0.55 8.25 8.47 2k8sA19 ILE 6 HA -0.04 0.30 1.02 -0.75 4.18 4.70 2k8sA19 ILE 6 HB 0.01 -0.08 0.13 -0.04 1.89 1.91 2k8sA19 ILE 6 HG12 0.01 0.01 -0.14 -0.04 1.49 1.33 2k8sA19 ILE 6 HG13 0.02 -0.00 -0.06 -0.04 1.21 1.13 2k8sA19 ILE 6 HG23 -0.53 0.00 -0.15 -0.04 0.93 0.21 2k8sA19 ILE 6 HD13 -0.03 0.03 -0.16 -0.04 0.88 0.68 2k8sA19 PHE 7 H 0.02 0.86 0.37 -0.55 8.34 9.05 2k8sA19 PHE 7 HA 0.01 0.26 1.19 -0.75 4.62 5.32 2k8sA19 PHE 7 HB2 0.01 0.03 -0.08 -0.04 3.15 3.06 2k8sA19 PHE 7 HB3 0.01 -0.07 0.12 -0.04 3.06 3.08 2k8sA19 PHE 7 HD2 0.12 -0.05 -0.15 -0.04 7.28 7.16 2k8sA19 PHE 7 HE2 -0.12 -0.04 -0.15 -0.04 7.38 7.04 2k8sA19 PHE 7 HZ -0.05 0.00 -0.08 -0.04 7.32 7.15 2k8sA19 TYR 8 H -0.17 0.78 0.43 -0.55 8.29 8.77 2k8sA19 TYR 8 HA -0.15 0.32 1.04 -0.75 4.56 5.01 2k8sA19 TYR 8 HB2 -0.16 -0.00 0.19 -0.04 3.06 3.05 2k8sA19 TYR 8 HB3 -0.13 -0.03 0.04 -0.04 2.98 2.82 2k8sA19 TYR 8 HD2 -0.08 0.03 -0.06 -0.04 7.15 7.01 2k8sA19 TYR 8 HE2 -0.03 0.02 -0.07 -0.04 6.85 6.72 2k8sA19 HIS 9 H -0.21 0.61 0.46 -0.55 8.41 8.72 2k8sA19 HIS 9 HA -0.17 0.08 0.49 -0.75 4.63 4.27 2k8sA19 HIS 9 HB2 -0.11 -0.17 0.23 -0.04 3.26 3.17 2k8sA19 HIS 9 HB3 -0.36 0.21 -0.04 -0.04 3.20 2.97 2k8sA19 HIS 9 HD2 0.24 0.11 -0.23 -0.04 6.97 7.04 2k8sA19 HIS 9 HE1 0.09 0.08 -0.09 -0.04 7.75 7.79 2k8sA19 ALA 10 H 0.01 0.14 0.18 -0.55 8.40 8.19 2k8sA19 ALA 10 HA -0.32 0.09 0.87 -0.75 4.34 4.23 2k8sA19 ALA 10 HB3 -0.05 0.05 0.03 -0.04 1.41 1.41 2k8sA19 GLY 11 H 0.33 0.05 -0.08 -0.55 8.43 8.18 2k8sA19 GLY 11 HA2 0.31 0.06 0.25 -0.51 4.01 4.12 2k8sA19 GLY 11 HA3 0.24 0.21 0.55 -0.51 4.01 4.50 2k8sA19 CYS 12 H 0.06 -0.15 -0.29 -0.55 8.50 7.57 2k8sA19 CYS 12 HA 0.03 0.24 0.40 -0.75 4.58 4.50 2k8sA19 CYS 12 HB2 -0.00 -0.14 0.04 -0.04 2.97 2.82 2k8sA19 CYS 12 HB3 -0.01 0.08 0.09 -0.04 2.97 3.09 2k8sA19 PRO 13 HA 0.01 0.12 0.42 -0.51 4.44 4.48 2k8sA19 PRO 13 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 2k8sA19 PRO 13 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 2k8sA19 PRO 13 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.11 2k8sA19 PRO 13 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 2k8sA19 PRO 13 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 2k8sA19 PRO 13 HD3 0.02 0.24 0.20 -0.04 3.65 4.07 2k8sA19 VAL 14 H -0.01 0.14 -0.17 -0.55 8.24 7.65 2k8sA19 VAL 14 HA 0.00 0.11 0.39 -0.75 4.13 3.88 2k8sA19 VAL 14 HB -0.03 -0.09 0.04 -0.04 2.12 1.99 2k8sA19 VAL 14 HG13 -0.01 0.05 -0.12 -0.04 0.97 0.86 2k8sA19 VAL 14 HG23 -0.02 0.01 0.06 -0.04 0.95 0.95 2k8sA19 CYS 15 H -0.01 0.08 -0.47 -0.55 8.50 7.56 2k8sA19 CYS 15 HA 0.04 0.18 0.47 -0.75 4.58 4.51 2k8sA19 CYS 15 HB2 -0.03 0.17 0.04 -0.04 2.97 3.11 2k8sA19 CYS 15 HB3 -0.16 -0.02 0.06 -0.04 2.97 2.81 2k8sA19 VAL 16 H -0.03 0.45 -0.17 -0.55 8.24 7.95 2k8sA19 VAL 16 HA -0.08 -0.01 0.29 -0.75 4.13 3.58 2k8sA19 VAL 16 HB -0.00 0.14 0.14 -0.04 2.12 2.36 2k8sA19 VAL 16 HG13 0.00 0.00 -0.12 -0.04 0.97 0.81 2k8sA19 VAL 16 HG23 0.03 0.05 -0.11 -0.04 0.95 0.88 2k8sA19 SER 17 H -0.01 0.44 -0.23 -0.55 8.46 8.11 2k8sA19 SER 17 HA -0.02 0.05 0.39 -0.75 4.49 4.16 2k8sA19 SER 17 HB2 0.01 0.11 0.09 -0.04 3.95 4.12 2k8sA19 SER 17 HB3 0.00 -0.01 0.02 -0.04 3.93 3.89 2k8sA19 ALA 18 H 0.02 0.34 -0.22 -0.55 8.40 7.99 2k8sA19 ALA 18 HA 0.00 -0.00 0.34 -0.75 4.34 3.93 2k8sA19 ALA 18 HB3 0.19 0.03 0.10 -0.04 1.41 1.69 2k8sA19 GLU 19 H -0.05 0.70 -0.13 -0.55 8.60 8.59 2k8sA19 GLU 19 HA -0.83 -0.01 0.31 -0.75 4.29 3.01 2k8sA19 GLU 19 HB2 -0.13 -0.04 0.02 -0.04 2.09 1.91 2k8sA19 GLU 19 HB3 -0.13 0.09 0.14 -0.04 1.99 2.06 2k8sA19 GLU 19 HG2 -0.11 0.06 -0.30 -0.04 2.34 1.95 2k8sA19 GLU 19 HG3 -0.09 -0.04 -0.06 -0.04 2.34 2.11 2k8sA19 GLN 20 H -0.09 0.53 -0.09 -0.55 8.47 8.27 2k8sA19 GLN 20 HA -0.08 0.06 0.17 -0.75 4.36 3.76 2k8sA19 GLN 20 HB2 -0.04 0.08 0.05 -0.04 2.15 2.21 2k8sA19 GLN 20 HB3 -0.03 -0.01 0.06 -0.04 2.02 1.99 2k8sA19 GLN 20 HG2 -0.03 -0.02 -0.03 -0.04 2.40 2.28 2k8sA19 GLN 20 HG3 -0.04 0.04 0.07 -0.04 2.39 2.42 2k8sA19 GLN 20 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2k8sA19 GLN 20 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 2k8sA19 ALA 21 H -0.08 0.28 -0.46 -0.55 8.40 7.59 2k8sA19 ALA 21 HA -0.04 0.15 0.77 -0.75 4.34 4.46 2k8sA19 ALA 21 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 2k8sA19 VAL 22 H -0.10 0.59 0.14 -0.55 8.24 8.31 2k8sA19 VAL 22 HA -0.05 0.04 0.34 -0.75 4.13 3.70 2k8sA19 VAL 22 HB -0.16 0.12 0.12 -0.04 2.12 2.17 2k8sA19 VAL 22 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 2k8sA19 VAL 22 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.96 2k8sA19 ALA 23 H -0.21 0.46 -0.06 -0.55 8.40 8.04 2k8sA19 ALA 23 HA -0.10 0.06 0.39 -0.75 4.34 3.94 2k8sA19 ALA 23 HB3 -0.21 0.02 0.09 -0.04 1.41 1.26 2k8sA19 ASN 24 H -0.07 0.12 -0.90 -0.55 8.53 7.14 2k8sA19 ASN 24 HA -0.03 0.18 0.82 -0.75 4.76 4.98 2k8sA19 ASN 24 HB2 -0.04 0.20 0.04 -0.04 2.88 3.04 2k8sA19 ASN 24 HB3 -0.02 -0.08 0.02 -0.04 2.79 2.66 2k8sA19 ASN 24 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.90 2k8sA19 ASN 24 HD22 -0.02 -0.04 0.03 -0.04 7.74 7.67 2k8sA19 ALA 25 H -0.04 0.19 -0.06 -0.55 8.40 7.95 2k8sA19 ALA 25 HA -0.01 0.04 0.60 -0.75 4.34 4.22 2k8sA19 ALA 25 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 2k8sA19 ILE 26 H -0.01 0.50 -0.04 -0.55 8.25 8.15 2k8sA19 ILE 26 HA 0.05 0.06 0.81 -0.75 4.18 4.35 2k8sA19 ILE 26 HB 0.03 0.01 0.08 -0.04 1.89 1.97 2k8sA19 ILE 26 HG12 0.04 -0.01 -0.06 -0.04 1.49 1.42 2k8sA19 ILE 26 HG13 0.00 0.04 -0.01 -0.04 1.21 1.21 2k8sA19 ILE 26 HG23 0.17 0.01 -0.14 -0.04 0.93 0.93 2k8sA19 ILE 26 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 2k8sA19 ASP 27 H 0.03 0.14 0.06 -0.55 8.40 8.08 2k8sA19 ASP 27 HA 0.00 0.21 0.36 -0.75 4.63 4.45 2k8sA19 ASP 27 HB2 -0.02 -0.06 0.13 -0.04 2.71 2.73 2k8sA19 ASP 27 HB3 -0.01 -0.08 0.05 -0.04 2.70 2.61 2k8sA19 PRO 28 HA 0.03 0.31 0.45 -0.51 4.44 4.71 2k8sA19 PRO 28 HB2 0.00 -0.01 0.00 -0.04 2.28 2.24 2k8sA19 PRO 28 HB3 0.00 0.07 0.21 -0.04 2.02 2.27 2k8sA19 PRO 28 HG2 -0.01 -0.05 0.10 -0.04 2.03 2.04 2k8sA19 PRO 28 HG3 -0.01 0.07 0.13 -0.04 2.03 2.19 2k8sA19 PRO 28 HD2 -0.01 0.02 0.25 -0.04 3.68 3.91 2k8sA19 PRO 28 HD3 -0.00 0.38 0.29 -0.04 3.65 4.27 2k8sA19 SER 29 H -0.02 0.09 -0.28 -0.55 8.46 7.71 2k8sA19 SER 29 HA -0.03 0.13 0.47 -0.75 4.49 4.31 2k8sA19 SER 29 HB2 -0.03 0.03 0.01 -0.04 3.95 3.92 2k8sA19 SER 29 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.89 2k8sA19 LYS 30 H -0.05 0.13 -0.55 -0.55 8.42 7.39 2k8sA19 LYS 30 HA -0.23 0.11 0.69 -0.75 4.32 4.14 2k8sA19 LYS 30 HB2 -0.10 -0.11 0.06 -0.04 1.87 1.68 2k8sA19 LYS 30 HB3 -0.09 0.11 0.15 -0.04 1.79 1.92 2k8sA19 LYS 30 HG2 -0.84 0.05 -0.14 -0.04 1.46 0.49 2k8sA19 LYS 30 HG3 -0.23 -0.02 0.01 -0.04 1.46 1.18 2k8sA19 LYS 30 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.63 2k8sA19 LYS 30 HD3 0.13 -0.00 -0.01 -0.04 1.68 1.76 2k8sA19 LYS 30 HE2 0.11 -0.02 -0.00 -0.04 2.99 3.04 2k8sA19 LYS 30 HE3 0.05 0.03 -0.02 -0.04 2.99 3.00 2k8sA19 TYR 31 H 0.00 0.63 0.06 -0.55 8.29 8.43 2k8sA19 TYR 31 HA 0.01 0.11 0.74 -0.75 4.56 4.67 2k8sA19 TYR 31 HB2 0.01 -0.04 -0.04 -0.04 3.06 2.95 2k8sA19 TYR 31 HB3 0.02 0.01 -0.11 -0.04 2.98 2.86 2k8sA19 TYR 31 HD2 0.01 -0.13 0.04 -0.04 7.15 7.03 2k8sA19 TYR 31 HE2 0.01 0.05 0.03 -0.04 6.85 6.90 2k8sA19 THR 32 H 0.11 0.30 0.05 -0.55 8.28 8.19 2k8sA19 THR 32 HA 0.04 0.13 0.54 -0.75 4.39 4.35 2k8sA19 THR 32 HB 0.04 -0.07 0.17 -0.04 4.32 4.42 2k8sA19 THR 32 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 2k8sA19 VAL 33 H 0.03 0.21 0.31 -0.55 8.24 8.25 2k8sA19 VAL 33 HA 0.04 0.20 0.79 -0.75 4.13 4.41 2k8sA19 VAL 33 HB -0.00 0.00 0.21 -0.04 2.12 2.29 2k8sA19 VAL 33 HG13 -0.02 -0.04 -0.16 -0.04 0.97 0.70 2k8sA19 VAL 33 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 2k8sA19 GLU 34 H 0.03 0.94 0.46 -0.55 8.60 9.48 2k8sA19 GLU 34 HA 0.01 0.13 0.94 -0.75 4.29 4.62 2k8sA19 GLU 34 HB2 0.00 0.04 -0.03 -0.04 2.09 2.07 2k8sA19 GLU 34 HB3 -0.02 -0.05 0.14 -0.04 1.99 2.02 2k8sA19 GLU 34 HG2 -0.04 -0.01 -0.22 -0.04 2.34 2.03 2k8sA19 GLU 34 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 2k8sA19 ILE 35 H 0.03 0.19 0.18 -0.55 8.25 8.10 2k8sA19 ILE 35 HA 0.13 0.16 0.76 -0.75 4.18 4.48 2k8sA19 ILE 35 HB 0.08 -0.01 0.12 -0.04 1.89 2.04 2k8sA19 ILE 35 HG12 0.05 0.06 -0.02 -0.04 1.49 1.54 2k8sA19 ILE 35 HG13 0.08 0.01 -0.02 -0.04 1.21 1.24 2k8sA19 ILE 35 HG23 0.28 -0.02 -0.14 -0.04 0.93 1.01 2k8sA19 ILE 35 HD13 0.09 0.01 -0.14 -0.04 0.88 0.80 2k8sA19 VAL 36 H -0.06 0.88 0.38 -0.55 8.24 8.90 2k8sA19 VAL 36 HA -0.04 0.14 0.94 -0.75 4.13 4.42 2k8sA19 VAL 36 HB -0.54 -0.02 0.08 -0.04 2.12 1.59 2k8sA19 VAL 36 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.79 2k8sA19 VAL 36 HG23 -0.26 0.03 -0.23 -0.04 0.95 0.46 2k8sA19 HIS 37 H 0.04 0.23 0.10 -0.55 8.41 8.23 2k8sA19 HIS 37 HA -0.36 0.20 0.87 -0.75 4.63 4.59 2k8sA19 HIS 37 HB2 -0.12 0.08 0.05 -0.04 3.26 3.24 2k8sA19 HIS 37 HB3 -0.07 -0.01 0.16 -0.04 3.20 3.24 2k8sA19 HIS 37 HD2 -0.02 0.05 -0.08 -0.04 6.97 6.88 2k8sA19 HIS 37 HE1 -0.01 0.18 -0.16 -0.04 7.75 7.72 2k8sA19 LEU 38 H -0.28 0.88 0.46 -0.55 8.37 8.88 2k8sA19 LEU 38 HA 0.04 0.11 0.39 -0.75 4.35 4.13 2k8sA19 LEU 38 HB2 -0.07 -0.04 -0.04 -0.04 1.64 1.45 2k8sA19 LEU 38 HB3 -0.01 0.02 0.07 -0.04 1.64 1.68 2k8sA19 LEU 38 HG -0.00 0.05 0.05 -0.04 1.64 1.70 2k8sA19 LEU 38 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.71 2k8sA19 LEU 38 HD23 0.11 -0.01 -0.19 -0.04 0.89 0.76 2k8sA19 GLY 39 H 0.42 0.03 -0.38 -0.55 8.43 7.94 2k8sA19 GLY 39 HA2 0.09 0.19 0.59 -0.51 4.01 4.37 2k8sA19 GLY 39 HA3 0.26 0.06 0.24 -0.51 4.01 4.06 2k8sA19 THR 40 H 0.16 0.22 -0.36 -0.55 8.28 7.76 2k8sA19 THR 40 HA -0.02 0.15 0.58 -0.75 4.39 4.34 2k8sA19 THR 40 HB 0.03 0.09 0.11 -0.04 4.32 4.51 2k8sA19 THR 40 HG23 -0.02 -0.00 0.00 -0.04 1.22 1.16 2k8sA19 ASP 41 H 0.04 0.20 -0.21 -0.55 8.40 7.89 2k8sA19 ASP 41 HA 0.01 0.17 0.74 -0.75 4.63 4.81 2k8sA19 ASP 41 HB2 0.01 0.21 -0.20 -0.04 2.71 2.69 2k8sA19 ASP 41 HB3 0.03 -0.01 -0.03 -0.04 2.70 2.64 2k8sA19 LYS 42 H 0.01 0.25 0.16 -0.55 8.42 8.28 2k8sA19 LYS 42 HA 0.01 0.21 0.55 -0.75 4.32 4.33 2k8sA19 LYS 42 HB2 0.00 0.00 0.12 -0.04 1.87 1.96 2k8sA19 LYS 42 HB3 -0.00 0.04 0.08 -0.04 1.79 1.86 2k8sA19 LYS 42 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 2k8sA19 LYS 42 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2k8sA19 LYS 42 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2k8sA19 LYS 42 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2k8sA19 LYS 42 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2k8sA19 LYS 42 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2k8sA19 ALA 43 H 0.01 0.10 -0.09 -0.55 8.40 7.88 2k8sA19 ALA 43 HA 0.00 0.16 0.49 -0.75 4.34 4.24 2k8sA19 ALA 43 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2k8sA19 ARG 44 H 0.02 0.12 -0.29 -0.55 8.46 7.76 2k8sA19 ARG 44 HA 0.05 0.12 0.53 -0.75 4.34 4.28 2k8sA19 ARG 44 HB2 0.06 0.14 -0.02 -0.04 1.90 2.05 2k8sA19 ARG 44 HB3 0.13 0.01 0.01 -0.04 1.80 1.91 2k8sA19 ARG 44 HG2 0.04 0.00 -0.06 -0.04 1.67 1.61 2k8sA19 ARG 44 HG3 0.04 -0.02 -0.02 -0.04 1.67 1.62 2k8sA19 ARG 44 HD2 0.03 0.04 -0.03 -0.04 3.22 3.22 2k8sA19 ARG 44 HD3 0.04 0.01 -0.03 -0.04 3.22 3.21 2k8sA19 ILE 45 H 0.01 0.15 -0.55 -0.55 8.25 7.31 2k8sA19 ILE 45 HA -0.05 0.04 0.57 -0.75 4.18 3.99 2k8sA19 ILE 45 HB -0.02 0.30 0.19 -0.04 1.89 2.32 2k8sA19 ILE 45 HG12 -0.01 -0.12 0.08 -0.04 1.49 1.40 2k8sA19 ILE 45 HG13 0.01 0.16 0.23 -0.04 1.21 1.57 2k8sA19 ILE 45 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.75 2k8sA19 ILE 45 HD13 -0.00 0.04 0.03 -0.04 0.88 0.91 2k8sA19 ALA 46 H -0.02 0.34 -0.20 -0.55 8.40 7.97 2k8sA19 ALA 46 HA -0.04 0.06 0.43 -0.75 4.34 4.04 2k8sA19 ALA 46 HB3 -0.02 0.07 0.11 -0.04 1.41 1.53 2k8sA19 GLU 47 H -0.02 0.28 -0.32 -0.55 8.60 7.99 2k8sA19 GLU 47 HA -0.03 0.07 0.46 -0.75 4.29 4.04 2k8sA19 GLU 47 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 2k8sA19 GLU 47 HB3 0.05 0.14 0.17 -0.04 1.99 2.31 2k8sA19 GLU 47 HG2 0.08 0.00 -0.32 -0.04 2.34 2.06 2k8sA19 GLU 47 HG3 0.04 0.01 -0.01 -0.04 2.34 2.33 2k8sA19 ALA 48 H -0.19 0.54 -0.18 -0.55 8.40 8.02 2k8sA19 ALA 48 HA -0.75 0.00 0.39 -0.75 4.34 3.23 2k8sA19 ALA 48 HB3 -0.64 0.03 0.11 -0.04 1.41 0.88 2k8sA19 GLU 49 H -0.14 0.56 -0.24 -0.55 8.60 8.24 2k8sA19 GLU 49 HA -0.08 0.10 0.38 -0.75 4.29 3.94 2k8sA19 GLU 49 HB2 -0.06 0.00 0.08 -0.04 2.09 2.07 2k8sA19 GLU 49 HB3 -0.06 0.12 0.16 -0.04 1.99 2.17 2k8sA19 GLU 49 HG2 -0.04 0.04 -0.25 -0.04 2.34 2.05 2k8sA19 GLU 49 HG3 -0.04 -0.05 -0.01 -0.04 2.34 2.20 2k8sA19 LYS 50 H -0.07 0.55 -0.20 -0.55 8.42 8.14 2k8sA19 LYS 50 HA -0.04 0.01 0.38 -0.75 4.32 3.92 2k8sA19 LYS 50 HB2 -0.04 0.09 0.18 -0.04 1.87 2.06 2k8sA19 LYS 50 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 2k8sA19 LYS 50 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 2k8sA19 LYS 50 HG3 -0.03 0.28 0.10 -0.04 1.46 1.77 2k8sA19 LYS 50 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.55 2k8sA19 LYS 50 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2k8sA19 LYS 50 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.87 2k8sA19 LYS 50 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2k8sA19 ALA 51 H -0.10 0.50 -0.18 -0.55 8.40 8.07 2k8sA19 ALA 51 HA -0.05 0.03 0.41 -0.75 4.34 3.98 2k8sA19 ALA 51 HB3 -0.08 -0.02 0.06 -0.04 1.41 1.33 2k8sA19 GLY 52 H -0.11 0.38 -0.13 -0.55 8.43 8.03 2k8sA19 GLY 52 HA2 -0.04 0.07 0.20 -0.51 4.01 3.72 2k8sA19 GLY 52 HA3 -0.07 0.16 0.89 -0.51 4.01 4.49 2k8sA19 VAL 53 H -0.14 0.61 0.17 -0.55 8.24 8.34 2k8sA19 VAL 53 HA -0.01 0.07 0.73 -0.75 4.13 4.16 2k8sA19 VAL 53 HB -0.27 -0.06 -0.02 -0.04 2.12 1.73 2k8sA19 VAL 53 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.70 2k8sA19 VAL 53 HG23 -0.33 0.01 -0.06 -0.04 0.95 0.53 2k8sA19 LYS 54 H 0.69 0.25 0.16 -0.55 8.42 8.97 2k8sA19 LYS 54 HA 0.02 0.18 0.79 -0.75 4.32 4.55 2k8sA19 LYS 54 HB2 -0.02 0.03 0.03 -0.04 1.87 1.88 2k8sA19 LYS 54 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.79 2k8sA19 LYS 54 HG2 0.02 0.03 -0.14 -0.04 1.46 1.32 2k8sA19 LYS 54 HG3 0.09 0.16 -0.24 -0.04 1.46 1.42 2k8sA19 LYS 54 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 2k8sA19 LYS 54 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.59 2k8sA19 LYS 54 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2k8sA19 LYS 54 HE3 0.02 0.09 -0.01 -0.04 2.99 3.05 2k8sA19 SER 55 H 0.23 0.17 0.03 -0.55 8.46 8.35 2k8sA19 SER 55 HA -0.07 0.05 0.82 -0.75 4.49 4.54 2k8sA19 SER 55 HB2 -0.37 0.00 -0.13 -0.04 3.95 3.42 2k8sA19 SER 55 HB3 -0.19 0.04 -0.09 -0.04 3.93 3.65 2k8sA19 VAL 56 H -0.11 0.77 0.29 -0.55 8.24 8.65 2k8sA19 VAL 56 HA -0.01 0.17 0.92 -0.75 4.13 4.47 2k8sA19 VAL 56 HB -0.03 -0.17 0.12 -0.04 2.12 1.99 2k8sA19 VAL 56 HG13 -0.04 0.02 -0.24 -0.04 0.97 0.67 2k8sA19 VAL 56 HG23 -0.07 0.03 0.03 -0.04 0.95 0.90 2k8sA19 PRO 57 HA -0.10 0.06 0.59 -0.51 4.44 4.49 2k8sA19 PRO 57 HB2 -0.43 0.10 0.08 -0.04 2.28 1.99 2k8sA19 PRO 57 HB3 -0.10 -0.20 0.22 -0.04 2.02 1.90 2k8sA19 PRO 57 HG2 0.14 0.30 0.14 -0.04 2.03 2.57 2k8sA19 PRO 57 HG3 0.09 -0.12 0.13 -0.04 2.03 2.09 2k8sA19 PRO 57 HD2 0.04 0.43 0.18 -0.04 3.68 4.29 2k8sA19 PRO 57 HD3 -0.00 -0.07 0.22 -0.04 3.65 3.76 2k8sA19 ALA 58 H -0.32 0.70 0.43 -0.55 8.40 8.66 2k8sA19 ALA 58 HA 0.02 0.01 0.92 -0.75 4.34 4.53 2k8sA19 ALA 58 HB3 -0.09 0.03 -0.12 -0.04 1.41 1.18 2k8sA19 LEU 59 H 0.08 0.91 0.31 -0.55 8.37 9.12 2k8sA19 LEU 59 HA 0.17 0.29 1.16 -0.75 4.35 5.22 2k8sA19 LEU 59 HB2 0.50 -0.06 -0.08 -0.04 1.64 1.95 2k8sA19 LEU 59 HB3 0.22 0.01 0.10 -0.04 1.64 1.94 2k8sA19 LEU 59 HG 0.29 0.01 -0.28 -0.04 1.64 1.62 2k8sA19 LEU 59 HD13 0.09 0.00 -0.16 -0.04 0.93 0.83 2k8sA19 LEU 59 HD23 0.11 0.01 -0.44 -0.04 0.89 0.52 2k8sA19 VAL 60 H 0.10 0.90 0.30 -0.55 8.24 8.99 2k8sA19 VAL 60 HA -0.04 0.20 0.63 -0.75 4.13 4.17 2k8sA19 VAL 60 HB 0.07 -0.11 0.21 -0.04 2.12 2.24 2k8sA19 VAL 60 HG13 -0.01 -0.04 -0.41 -0.04 0.97 0.47 2k8sA19 VAL 60 HG23 0.12 0.02 -0.12 -0.04 0.95 0.94 2k8sA19 ILE 61 H 0.02 0.83 0.24 -0.55 8.25 8.79 2k8sA19 ILE 61 HA 0.01 0.12 0.75 -0.75 4.18 4.31 2k8sA19 ILE 61 HB 0.19 0.02 0.23 -0.04 1.89 2.29 2k8sA19 ILE 61 HG12 0.05 -0.01 -0.13 -0.04 1.49 1.36 2k8sA19 ILE 61 HG13 0.23 0.07 -0.05 -0.04 1.21 1.43 2k8sA19 ILE 61 HG23 -0.08 0.00 -0.09 -0.04 0.93 0.72 2k8sA19 ILE 61 HD13 0.07 -0.00 -0.02 -0.04 0.88 0.88 2k8sA19 ASP 62 H 0.01 0.62 0.20 -0.55 8.40 8.68 2k8sA19 ASP 62 HA 0.01 0.06 0.38 -0.75 4.63 4.33 2k8sA19 ASP 62 HB2 -0.00 -0.03 -0.06 -0.04 2.71 2.57 2k8sA19 ASP 62 HB3 -0.00 0.11 -0.02 -0.04 2.70 2.75 2k8sA19 GLY 63 H -0.01 0.08 -0.43 -0.55 8.43 7.53 2k8sA19 GLY 63 HA2 -0.03 -0.01 0.27 -0.51 4.01 3.74 2k8sA19 GLY 63 HA3 -0.03 0.24 0.82 -0.51 4.01 4.53 2k8sA19 ALA 64 H -0.07 0.52 -0.46 -0.55 8.40 7.84 2k8sA19 ALA 64 HA -0.26 0.12 0.63 -0.75 4.34 4.07 2k8sA19 ALA 64 HB3 -0.29 0.03 0.07 -0.04 1.41 1.17 2k8sA19 ALA 65 H -0.33 0.28 0.15 -0.55 8.40 7.96 2k8sA19 ALA 65 HA -0.20 0.06 0.55 -0.75 4.34 3.99 2k8sA19 ALA 65 HB3 -0.20 0.02 -0.13 -0.04 1.41 1.05 2k8sA19 PHE 66 H -0.07 0.75 0.31 -0.55 8.34 8.78 2k8sA19 PHE 66 HA -0.06 0.14 0.94 -0.75 4.62 4.89 2k8sA19 PHE 66 HB2 0.01 0.03 0.16 -0.04 3.15 3.30 2k8sA19 PHE 66 HB3 0.02 0.01 -0.02 -0.04 3.06 3.03 2k8sA19 PHE 66 HD2 -0.00 0.01 0.02 -0.04 7.28 7.28 2k8sA19 PHE 66 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 2k8sA19 PHE 66 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 2k8sA19 HIS 67 H 0.12 0.19 0.12 -0.55 8.41 8.30 2k8sA19 HIS 67 HA 0.08 0.05 0.78 -0.75 4.63 4.79 2k8sA19 HIS 67 HB2 0.14 -0.04 0.09 -0.04 3.26 3.41 2k8sA19 HIS 67 HB3 0.11 0.09 -0.15 -0.04 3.20 3.21 2k8sA19 HIS 67 HD2 0.01 0.42 -0.08 -0.04 6.97 7.28 2k8sA19 HIS 67 HE1 0.01 0.16 0.10 -0.04 7.75 7.97 2k8sA19 ILE 68 H 0.16 0.26 0.05 -0.55 8.25 8.18 2k8sA19 ILE 68 HA 0.14 0.09 0.70 -0.75 4.18 4.36 2k8sA19 ILE 68 HB 0.30 -0.04 0.06 -0.04 1.89 2.16 2k8sA19 ILE 68 HG12 0.14 0.03 -0.14 -0.04 1.49 1.48 2k8sA19 ILE 68 HG13 0.22 0.06 -0.04 -0.04 1.21 1.41 2k8sA19 ILE 68 HG23 0.11 0.00 -0.11 -0.04 0.93 0.89 2k8sA19 ILE 68 HD13 0.21 -0.00 -0.06 -0.04 0.88 0.98 2k8sA19 ASN 69 H 0.13 0.19 0.07 -0.55 8.53 8.37 2k8sA19 ASN 69 HA 0.11 -0.03 0.36 -0.75 4.76 4.44 2k8sA19 ASN 69 HB2 0.07 -0.06 -0.17 -0.04 2.88 2.68 2k8sA19 ASN 69 HB3 0.07 0.16 0.30 -0.04 2.79 3.28 2k8sA19 ASN 69 HD21 0.04 0.07 0.06 -0.04 7.03 7.15 2k8sA19 ASN 69 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 2k8sA19 PHE 70 H 0.22 0.07 0.02 -0.55 8.34 8.10 2k8sA19 PHE 70 HA 0.01 -0.01 0.15 -0.75 4.62 4.01 2k8sA19 PHE 70 HB2 0.00 0.00 0.04 -0.04 3.15 3.16 2k8sA19 PHE 70 HB3 0.00 0.00 0.11 -0.04 3.06 3.14 2k8sA19 PHE 70 HD2 -0.06 -0.01 -0.11 -0.04 7.28 7.06 2k8sA19 PHE 70 HE2 -0.06 -0.01 -0.12 -0.04 7.38 7.14 2k8sA19 PHE 70 HZ -0.04 -0.04 -0.09 -0.04 7.32 7.10 2k8sA19 GLY 71 H -0.32 0.19 0.14 -0.55 8.43 7.89 2k8sA19 GLY 71 HA2 -0.21 0.15 0.96 -0.51 4.01 4.40 2k8sA19 GLY 71 HA3 -0.19 0.01 0.50 -0.51 4.01 3.82 2k8sA19 ALA 72 H -0.30 0.40 0.34 -0.55 8.40 8.30 2k8sA19 ALA 72 HA -0.35 0.22 0.88 -0.75 4.34 4.33 2k8sA19 ALA 72 HB3 -0.12 0.01 -0.00 -0.04 1.41 1.25 2k8sA19 GLY 73 H -0.10 0.17 0.18 -0.55 8.43 8.13 2k8sA19 GLY 73 HA2 -0.06 0.25 0.79 -0.51 4.01 4.48 2k8sA19 GLY 73 HA3 -0.02 0.05 0.41 -0.51 4.01 3.94 2k8sA19 ILE 74 H -0.03 0.80 0.10 -0.55 8.25 8.57 2k8sA19 ILE 74 HA -0.04 0.06 0.27 -0.75 4.18 3.71 2k8sA19 ILE 74 HB -0.03 -0.03 -0.31 -0.04 1.89 1.48 2k8sA19 ILE 74 HG12 -0.04 -0.02 -0.10 -0.04 1.49 1.30 2k8sA19 ILE 74 HG13 -0.05 -0.08 -0.05 -0.04 1.21 1.00 2k8sA19 ILE 74 HG23 -0.02 0.11 -0.01 -0.04 0.93 0.96 2k8sA19 ILE 74 HD13 -0.08 0.02 -0.06 -0.04 0.88 0.72 2k8sA19 ASP 75 H -0.02 0.15 -0.18 -0.55 8.40 7.80 2k8sA19 ASP 75 HA -0.02 0.16 0.42 -0.75 4.63 4.44 2k8sA19 ASP 75 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 2k8sA19 ASP 75 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 2k8sA19 ASP 76 H -0.02 0.23 -0.59 -0.55 8.40 7.47 2k8sA19 ASP 76 HA -0.01 0.14 0.57 -0.75 4.63 4.58 2k8sA19 ASP 76 HB2 -0.02 -0.07 0.09 -0.04 2.71 2.67 2k8sA19 ASP 76 HB3 -0.03 0.17 0.06 -0.04 2.70 2.86 2k8sA19 LEU 77 H -0.02 0.26 -0.35 -0.55 8.37 7.71 2k8sA19 LEU 77 HA -0.01 0.12 0.38 -0.75 4.35 4.08 2k8sA19 LEU 77 HB2 -0.02 0.18 0.03 -0.04 1.64 1.80 2k8sA19 LEU 77 HB3 -0.01 -0.00 0.07 -0.04 1.64 1.66 2k8sA19 LEU 77 HG -0.03 0.03 -0.04 -0.04 1.64 1.57 2k8sA19 LEU 77 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2k8sA19 LEU 77 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2k8sA19 LYS 78 H -0.01 0.16 -0.81 -0.55 8.42 7.20 2k8sA19 LYS 78 HA -0.01 0.08 0.39 -0.75 4.32 4.02 2k8sA19 LYS 78 HB2 -0.01 0.20 0.04 -0.04 1.87 2.06 2k8sA19 LYS 78 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.79 2k8sA19 LYS 78 HG2 -0.02 -0.02 0.09 -0.04 1.46 1.48 2k8sA19 LYS 78 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 2k8sA19 LYS 78 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 2k8sA19 LYS 78 HD3 -0.02 0.00 -0.08 -0.04 1.68 1.55 2k8sA19 LYS 78 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.80 2k8sA19 LYS 78 HE3 -0.03 0.03 -0.18 -0.04 2.99 2.77 2k8sA19 GLY 79 H -0.01 0.23 -0.59 -0.55 8.43 7.51 2k8sA19 GLY 79 HA2 -0.00 0.14 0.54 -0.51 4.01 4.18 2k8sA19 GLY 79 HA3 -0.00 0.02 0.30 -0.51 4.01 3.82 2k8sA19 SER 80 H -0.00 0.30 -0.83 -0.55 8.46 7.38 2k8sA19 SER 80 HA -0.00 0.18 0.55 -0.75 4.49 4.46 2k8sA19 SER 80 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 2k8sA19 SER 80 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90