============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 19 0.840 3.468 14.063 -3.385 -99.200 -91.000 TYR 25 0.840 12.184 -2.391 -1.738 -99.200 -91.000 PHE 47 1.000 -13.489 8.076 -0.031 -99.200 -91.000 PHE 51 1.000 -0.730 9.529 3.180 -99.200 -91.000 TRP 60 1.040 4.565 -2.959 9.624 -99.200 -91.000 TRP6 60 1.020 2.510 -3.658 10.542 -99.200 -91.000 TYR 62 0.840 0.742 4.946 7.264 -99.200 -91.000 TYR 65 0.840 -11.295 9.818 4.793 -99.200 -91.000 TYR 69 0.840 -17.047 -6.512 5.703 -99.200 -91.000 HIS 71 0.900 -25.498 -2.893 8.093 -99.200 -91.000 HIS 77 0.900 -8.862 -0.288 17.233 -99.200 -91.000 HIS 88 0.900 14.065 -10.460 0.716 -99.200 -91.000 TYR 96 0.840 13.068 4.052 8.664 -99.200 -91.000 TYR 104 0.840 13.111 10.229 -3.889 -99.200 -91.000 TYR 112 0.840 -1.889 -6.117 -8.983 -99.200 -91.000 TRP 113 1.040 -7.411 -10.740 -4.004 -99.200 -91.000 TRP6 113 1.020 -8.277 -9.961 -1.968 -99.200 -91.000 TYR 131 0.840 11.652 25.514 -13.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k8hA6 GLY 1 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.63 1k8hA6 GLY 1 HA3 -0.00 -0.01 0.15 -0.51 4.01 3.64 1k8hA6 LYS 2 H -0.00 0.11 0.04 -0.55 8.42 8.01 1k8hA6 LYS 2 HA -0.00 0.23 0.78 -0.75 4.32 4.57 1k8hA6 LYS 2 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 1k8hA6 LYS 2 HB3 -0.00 0.00 0.19 -0.04 1.79 1.94 1k8hA6 LYS 2 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.47 1k8hA6 LYS 2 HG3 -0.01 0.06 0.04 -0.04 1.46 1.51 1k8hA6 LYS 2 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1k8hA6 LYS 2 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 1k8hA6 LYS 2 HE2 -0.01 0.06 -0.06 -0.04 2.99 2.94 1k8hA6 LYS 2 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1k8hA6 SER 3 H 0.00 0.21 -0.47 -0.55 8.46 7.65 1k8hA6 SER 3 HA 0.01 0.20 0.84 -0.75 4.49 4.78 1k8hA6 SER 3 HB2 0.00 -0.05 -0.14 -0.04 3.95 3.72 1k8hA6 SER 3 HB3 0.00 0.04 -0.10 -0.04 3.93 3.82 1k8hA6 ASP 4 H 0.01 0.15 0.10 -0.55 8.40 8.11 1k8hA6 ASP 4 HA 0.00 0.03 0.32 -0.75 4.63 4.22 1k8hA6 ASP 4 HB2 -0.00 -0.06 -0.08 -0.04 2.71 2.52 1k8hA6 ASP 4 HB3 -0.00 0.22 0.06 -0.04 2.70 2.94 1k8hA6 LYS 5 H 0.03 0.04 -0.28 -0.55 8.42 7.66 1k8hA6 LYS 5 HA 0.02 0.18 0.78 -0.75 4.32 4.54 1k8hA6 LYS 5 HB2 0.01 0.10 -0.36 -0.04 1.87 1.58 1k8hA6 LYS 5 HB3 0.01 0.08 -0.04 -0.04 1.79 1.81 1k8hA6 LYS 5 HG2 0.00 0.06 0.01 -0.04 1.46 1.49 1k8hA6 LYS 5 HG3 0.01 -0.17 0.12 -0.04 1.46 1.38 1k8hA6 LYS 5 HD2 0.01 0.21 0.06 -0.04 1.69 1.93 1k8hA6 LYS 5 HD3 0.00 0.10 -0.04 -0.04 1.68 1.70 1k8hA6 LYS 5 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1k8hA6 LYS 5 HE3 0.01 -0.06 0.04 -0.04 2.99 2.93 1k8hA6 ILE 6 H 0.03 0.13 0.08 -0.55 8.25 7.94 1k8hA6 ILE 6 HA 0.14 0.12 0.59 -0.75 4.18 4.28 1k8hA6 ILE 6 HB 0.06 -0.08 0.06 -0.04 1.89 1.89 1k8hA6 ILE 6 HG12 0.02 0.05 -0.54 -0.04 1.49 0.97 1k8hA6 ILE 6 HG13 0.20 -0.00 -0.54 -0.04 1.21 0.82 1k8hA6 ILE 6 HG23 -0.05 0.00 0.02 -0.04 0.93 0.85 1k8hA6 ILE 6 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 1k8hA6 ILE 7 H 0.31 0.47 0.25 -0.55 8.25 8.72 1k8hA6 ILE 7 HA 0.08 0.21 0.75 -0.75 4.18 4.46 1k8hA6 ILE 7 HB 0.51 -0.14 0.13 -0.04 1.89 2.34 1k8hA6 ILE 7 HG12 0.29 0.08 0.08 -0.04 1.49 1.90 1k8hA6 ILE 7 HG13 0.33 -0.05 0.01 -0.04 1.21 1.46 1k8hA6 ILE 7 HG23 0.16 0.05 0.00 -0.04 0.93 1.10 1k8hA6 ILE 7 HD13 0.10 -0.01 -0.19 -0.04 0.88 0.74 1k8hA6 PRO 8 HA 0.00 -0.04 0.46 -0.51 4.44 4.35 1k8hA6 PRO 8 HB2 -0.05 0.05 -0.05 -0.04 2.28 2.19 1k8hA6 PRO 8 HB3 -0.13 -0.02 0.03 -0.04 2.02 1.85 1k8hA6 PRO 8 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 1k8hA6 PRO 8 HG3 -0.11 0.04 0.04 -0.04 2.03 1.95 1k8hA6 PRO 8 HD2 -0.01 0.14 0.22 -0.04 3.68 4.00 1k8hA6 PRO 8 HD3 -0.01 0.27 0.33 -0.04 3.65 4.19 1k8hA6 ILE 9 H 0.08 0.12 0.11 -0.55 8.25 8.01 1k8hA6 ILE 9 HA -0.12 0.24 0.77 -0.75 4.18 4.31 1k8hA6 ILE 9 HB -0.32 0.28 0.13 -0.04 1.89 1.94 1k8hA6 ILE 9 HG12 -0.61 0.13 -0.35 -0.04 1.49 0.62 1k8hA6 ILE 9 HG13 -0.40 -0.10 -0.20 -0.04 1.21 0.47 1k8hA6 ILE 9 HG23 -0.29 -0.00 0.06 -0.04 0.93 0.66 1k8hA6 ILE 9 HD13 -1.62 -0.05 -0.14 -0.04 0.88 -0.98 1k8hA6 ALA 10 H -0.12 0.19 0.13 -0.55 8.40 8.06 1k8hA6 ALA 10 HA -0.08 0.01 0.40 -0.75 4.34 3.92 1k8hA6 ALA 10 HB3 -0.09 -0.04 0.19 -0.04 1.41 1.43 1k8hA6 GLU 11 H -0.03 0.12 0.42 -0.55 8.60 8.57 1k8hA6 GLU 11 HA -0.01 -0.11 0.36 -0.75 4.29 3.77 1k8hA6 GLU 11 HB2 -0.04 0.18 -0.29 -0.04 2.09 1.90 1k8hA6 GLU 11 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.86 1k8hA6 GLU 11 HG2 0.01 0.05 -0.22 -0.04 2.34 2.13 1k8hA6 GLU 11 HG3 -0.02 0.05 -0.18 -0.04 2.34 2.14 1k8hA6 ASN 12 H -0.02 0.09 -0.08 -0.55 8.53 7.96 1k8hA6 ASN 12 HA -0.05 0.05 0.49 -0.75 4.76 4.50 1k8hA6 ASN 12 HB2 -0.07 0.14 -0.48 -0.04 2.88 2.43 1k8hA6 ASN 12 HB3 -0.06 -0.04 0.12 -0.04 2.79 2.77 1k8hA6 ASN 12 HD21 -0.08 0.40 0.38 -0.04 7.03 7.69 1k8hA6 ASN 12 HD22 -0.11 -0.06 0.07 -0.04 7.74 7.61 1k8hA6 LYS 13 H -0.03 0.25 0.06 -0.55 8.42 8.15 1k8hA6 LYS 13 HA -0.00 0.18 0.81 -0.75 4.32 4.56 1k8hA6 LYS 13 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1k8hA6 LYS 13 HB3 -0.01 0.04 0.19 -0.04 1.79 1.98 1k8hA6 LYS 13 HG2 0.00 0.03 0.05 -0.04 1.46 1.51 1k8hA6 LYS 13 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1k8hA6 LYS 13 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1k8hA6 LYS 13 HD3 -0.00 0.05 -0.00 -0.04 1.68 1.68 1k8hA6 LYS 13 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 1k8hA6 LYS 13 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1k8hA6 GLU 14 H -0.02 0.15 -0.46 -0.55 8.60 7.72 1k8hA6 GLU 14 HA 0.00 0.12 0.47 -0.75 4.29 4.13 1k8hA6 GLU 14 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.08 1k8hA6 GLU 14 HB3 0.01 0.07 -0.00 -0.04 1.99 2.02 1k8hA6 GLU 14 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 1k8hA6 GLU 14 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 1k8hA6 ALA 15 H 0.03 0.14 -0.06 -0.55 8.40 7.96 1k8hA6 ALA 15 HA 0.24 0.08 0.27 -0.75 4.34 4.17 1k8hA6 ALA 15 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 1k8hA6 LYS 16 H 0.05 -0.04 -0.35 -0.55 8.42 7.52 1k8hA6 LYS 16 HA 0.08 0.20 0.42 -0.75 4.32 4.26 1k8hA6 LYS 16 HB2 0.03 -0.10 0.07 -0.04 1.87 1.83 1k8hA6 LYS 16 HB3 0.02 0.06 0.03 -0.04 1.79 1.86 1k8hA6 LYS 16 HG2 0.04 0.01 0.10 -0.04 1.46 1.56 1k8hA6 LYS 16 HG3 0.03 -0.05 0.03 -0.04 1.46 1.42 1k8hA6 LYS 16 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.60 1k8hA6 LYS 16 HD3 0.01 0.05 -0.15 -0.04 1.68 1.55 1k8hA6 LYS 16 HE2 0.01 0.05 -0.09 -0.04 2.99 2.93 1k8hA6 LYS 16 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1k8hA6 ALA 17 H 0.03 0.21 -0.26 -0.55 8.40 7.83 1k8hA6 ALA 17 HA -0.01 0.01 0.36 -0.75 4.34 3.95 1k8hA6 ALA 17 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.49 1k8hA6 LYS 18 H -0.01 0.39 0.04 -0.55 8.42 8.28 1k8hA6 LYS 18 HA -0.21 0.01 0.40 -0.75 4.32 3.76 1k8hA6 LYS 18 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.84 1k8hA6 LYS 18 HB3 -0.40 0.02 -0.08 -0.04 1.79 1.29 1k8hA6 LYS 18 HG2 -0.37 0.02 0.10 -0.04 1.46 1.17 1k8hA6 LYS 18 HG3 -0.13 -0.04 0.03 -0.04 1.46 1.28 1k8hA6 LYS 18 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1k8hA6 LYS 18 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1k8hA6 LYS 18 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 1k8hA6 LYS 18 HE3 -0.30 0.02 0.00 -0.04 2.99 2.68 1k8hA6 TYR 19 H 0.07 0.35 -0.66 -0.55 8.29 7.50 1k8hA6 TYR 19 HA -0.00 0.10 0.83 -0.75 4.56 4.73 1k8hA6 TYR 19 HB2 0.03 0.00 -0.05 -0.04 3.06 3.00 1k8hA6 TYR 19 HB3 0.01 -0.04 -0.14 -0.04 2.98 2.77 1k8hA6 TYR 19 HD2 0.01 0.08 -0.13 -0.04 7.15 7.07 1k8hA6 TYR 19 HE2 0.03 -0.06 -0.09 -0.04 6.85 6.68 1k8hA6 ASP 20 H 0.08 0.19 0.21 -0.55 8.40 8.33 1k8hA6 ASP 20 HA 0.06 0.13 0.63 -0.75 4.63 4.71 1k8hA6 ASP 20 HB2 0.03 0.04 0.21 -0.04 2.71 2.96 1k8hA6 ASP 20 HB3 0.07 -0.09 0.14 -0.04 2.70 2.79 1k8hA6 ILE 21 H 0.07 0.14 0.25 -0.55 8.25 8.16 1k8hA6 ILE 21 HA 0.13 0.33 0.80 -0.75 4.18 4.68 1k8hA6 ILE 21 HB 0.08 0.01 -0.14 -0.04 1.89 1.79 1k8hA6 ILE 21 HG12 0.07 0.25 0.05 -0.04 1.49 1.82 1k8hA6 ILE 21 HG13 0.05 -0.14 -0.10 -0.04 1.21 0.97 1k8hA6 ILE 21 HG23 0.04 -0.01 0.02 -0.04 0.93 0.94 1k8hA6 ILE 21 HD13 0.04 -0.05 -0.49 -0.04 0.88 0.34 1k8hA6 LEU 22 H 0.09 0.41 0.35 -0.55 8.37 8.67 1k8hA6 LEU 22 HA 0.04 0.17 0.90 -0.75 4.35 4.71 1k8hA6 LEU 22 HB2 0.06 0.02 0.08 -0.04 1.64 1.76 1k8hA6 LEU 22 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.54 1k8hA6 LEU 22 HG 0.07 0.14 -0.09 -0.04 1.64 1.72 1k8hA6 LEU 22 HD13 0.18 0.01 -0.14 -0.04 0.93 0.95 1k8hA6 LEU 22 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 1k8hA6 GLU 23 H 0.01 0.20 0.32 -0.55 8.60 8.57 1k8hA6 GLU 23 HA -0.01 0.21 1.00 -0.75 4.29 4.73 1k8hA6 GLU 23 HB2 -0.06 0.00 -0.04 -0.04 2.09 1.95 1k8hA6 GLU 23 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.94 1k8hA6 GLU 23 HG2 0.01 0.03 0.00 -0.04 2.34 2.35 1k8hA6 GLU 23 HG3 -0.04 -0.01 0.18 -0.04 2.34 2.43 1k8hA6 THR 24 H -0.02 0.22 0.24 -0.55 8.28 8.17 1k8hA6 THR 24 HA 0.08 0.22 0.96 -0.75 4.39 4.90 1k8hA6 THR 24 HB 0.03 0.11 0.14 -0.04 4.32 4.56 1k8hA6 THR 24 HG23 0.02 0.02 -0.27 -0.04 1.22 0.95 1k8hA6 TYR 25 H 0.12 0.41 0.35 -0.55 8.29 8.62 1k8hA6 TYR 25 HA 0.00 0.19 0.87 -0.75 4.56 4.86 1k8hA6 TYR 25 HB2 0.01 0.00 -0.07 -0.04 3.06 2.96 1k8hA6 TYR 25 HB3 -0.00 0.02 -0.02 -0.04 2.98 2.93 1k8hA6 TYR 25 HD2 0.01 0.00 -0.10 -0.04 7.15 7.02 1k8hA6 TYR 25 HE2 0.03 -0.04 -0.02 -0.04 6.85 6.78 1k8hA6 GLU 26 H 0.18 0.18 0.19 -0.55 8.60 8.60 1k8hA6 GLU 26 HA 0.01 0.24 1.05 -0.75 4.29 4.84 1k8hA6 GLU 26 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1k8hA6 GLU 26 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.91 1k8hA6 GLU 26 HG2 -0.02 0.07 0.00 -0.04 2.34 2.35 1k8hA6 GLU 26 HG3 -0.02 -0.00 -0.07 -0.04 2.34 2.21 1k8hA6 ALA 27 H -0.02 0.45 0.29 -0.55 8.40 8.57 1k8hA6 ALA 27 HA -0.04 0.29 0.93 -0.75 4.34 4.77 1k8hA6 ALA 27 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 1k8hA6 GLY 28 H -0.07 0.13 0.28 -0.55 8.43 8.22 1k8hA6 GLY 28 HA2 -0.04 0.25 1.24 -0.51 4.01 4.95 1k8hA6 GLY 28 HA3 -0.04 0.04 0.40 -0.51 4.01 3.90 1k8hA6 ILE 29 H -0.02 0.54 0.26 -0.55 8.25 8.49 1k8hA6 ILE 29 HA -0.08 0.30 0.84 -0.75 4.18 4.49 1k8hA6 ILE 29 HB 0.02 -0.03 -0.05 -0.04 1.89 1.79 1k8hA6 ILE 29 HG12 -0.04 -0.06 -0.18 -0.04 1.49 1.17 1k8hA6 ILE 29 HG13 0.02 0.08 -0.09 -0.04 1.21 1.19 1k8hA6 ILE 29 HG23 -0.07 0.03 -0.21 -0.04 0.93 0.65 1k8hA6 ILE 29 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.61 1k8hA6 VAL 30 H -0.02 0.25 0.21 -0.55 8.24 8.12 1k8hA6 VAL 30 HA 0.03 0.04 0.70 -0.75 4.13 4.15 1k8hA6 VAL 30 HB -0.02 -0.00 0.05 -0.04 2.12 2.11 1k8hA6 VAL 30 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 1k8hA6 VAL 30 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.66 1k8hA6 LEU 31 H 0.02 0.20 0.20 -0.55 8.37 8.25 1k8hA6 LEU 31 HA 0.03 0.22 0.81 -0.75 4.35 4.66 1k8hA6 LEU 31 HB2 0.06 -0.14 0.22 -0.04 1.64 1.74 1k8hA6 LEU 31 HB3 0.07 0.10 -0.02 -0.04 1.64 1.75 1k8hA6 LEU 31 HG 0.08 -0.04 0.00 -0.04 1.64 1.65 1k8hA6 LEU 31 HD13 0.03 -0.01 0.02 -0.04 0.93 0.94 1k8hA6 LEU 31 HD23 0.22 0.02 -0.13 -0.04 0.89 0.95 1k8hA6 LYS 32 H 0.03 0.10 0.17 -0.55 8.42 8.16 1k8hA6 LYS 32 HA -0.01 0.24 0.71 -0.75 4.32 4.51 1k8hA6 LYS 32 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.83 1k8hA6 LYS 32 HB3 0.00 0.01 0.15 -0.04 1.79 1.92 1k8hA6 LYS 32 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.33 1k8hA6 LYS 32 HG3 0.03 0.04 0.04 -0.04 1.46 1.52 1k8hA6 LYS 32 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1k8hA6 LYS 32 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 1k8hA6 LYS 32 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1k8hA6 LYS 32 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1k8hA6 GLY 33 H -0.02 0.21 0.13 -0.55 8.43 8.21 1k8hA6 GLY 33 HA2 -0.06 0.05 0.55 -0.51 4.01 4.05 1k8hA6 GLY 33 HA3 -0.04 0.11 0.42 -0.51 4.01 3.99 1k8hA6 SER 34 H -0.05 0.14 0.26 -0.55 8.46 8.27 1k8hA6 SER 34 HA -0.08 0.10 0.37 -0.75 4.49 4.14 1k8hA6 SER 34 HB2 0.02 -0.10 -0.41 -0.04 3.95 3.42 1k8hA6 SER 34 HB3 0.01 0.01 -0.07 -0.04 3.93 3.84 1k8hA6 GLU 35 H 0.01 0.26 0.12 -0.55 8.60 8.44 1k8hA6 GLU 35 HA 0.06 0.15 0.50 -0.75 4.29 4.25 1k8hA6 GLU 35 HB2 0.08 -0.01 0.17 -0.04 2.09 2.28 1k8hA6 GLU 35 HB3 0.16 0.05 -0.03 -0.04 1.99 2.12 1k8hA6 GLU 35 HG2 0.15 0.04 -0.03 -0.04 2.34 2.46 1k8hA6 GLU 35 HG3 0.17 0.02 0.04 -0.04 2.34 2.53 1k8hA6 VAL 36 H -0.03 0.13 0.04 -0.55 8.24 7.83 1k8hA6 VAL 36 HA -0.25 0.08 0.30 -0.75 4.13 3.51 1k8hA6 VAL 36 HB -0.29 -0.06 0.03 -0.04 2.12 1.76 1k8hA6 VAL 36 HG13 -1.08 0.04 -0.08 -0.04 0.97 -0.19 1k8hA6 VAL 36 HG23 -0.22 0.03 0.05 -0.04 0.95 0.77 1k8hA6 LYS 37 H -0.10 0.00 -0.37 -0.55 8.42 7.40 1k8hA6 LYS 37 HA -0.04 0.10 0.39 -0.75 4.32 4.01 1k8hA6 LYS 37 HB2 -0.10 0.05 0.03 -0.04 1.87 1.80 1k8hA6 LYS 37 HB3 -0.06 0.07 -0.04 -0.04 1.79 1.71 1k8hA6 LYS 37 HG2 -0.09 0.06 -0.03 -0.04 1.46 1.37 1k8hA6 LYS 37 HG3 -0.12 -0.14 -0.04 -0.04 1.46 1.12 1k8hA6 LYS 37 HD2 -0.07 0.05 -0.04 -0.04 1.69 1.60 1k8hA6 LYS 37 HD3 -0.07 0.03 -0.04 -0.04 1.68 1.55 1k8hA6 LYS 37 HE2 -0.07 -0.03 -0.18 -0.04 2.99 2.67 1k8hA6 LYS 37 HE3 -0.09 -0.10 -0.08 -0.04 2.99 2.68 1k8hA6 SER 38 H -0.10 0.29 -0.15 -0.55 8.46 7.96 1k8hA6 SER 38 HA -0.11 0.05 0.31 -0.75 4.49 3.99 1k8hA6 SER 38 HB2 -0.45 0.11 0.19 -0.04 3.95 3.76 1k8hA6 SER 38 HB3 -0.01 0.00 0.08 -0.04 3.93 3.97 1k8hA6 LEU 39 H 0.20 0.44 -0.21 -0.55 8.37 8.25 1k8hA6 LEU 39 HA 0.08 -0.00 0.45 -0.75 4.35 4.13 1k8hA6 LEU 39 HB2 0.36 0.03 0.02 -0.04 1.64 2.00 1k8hA6 LEU 39 HB3 -0.11 0.01 -0.05 -0.04 1.64 1.45 1k8hA6 LEU 39 HG 0.15 -0.04 -0.04 -0.04 1.64 1.67 1k8hA6 LEU 39 HD13 0.24 -0.01 -0.16 -0.04 0.93 0.96 1k8hA6 LEU 39 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.68 1k8hA6 ARG 40 H 0.56 0.43 -0.09 -0.55 8.46 8.81 1k8hA6 ARG 40 HA 0.43 -0.00 0.30 -0.75 4.34 4.31 1k8hA6 ARG 40 HB2 0.38 0.18 0.16 -0.04 1.90 2.59 1k8hA6 ARG 40 HB3 0.15 -0.03 0.11 -0.04 1.80 1.98 1k8hA6 ARG 40 HG2 0.56 -0.03 0.03 -0.04 1.67 2.19 1k8hA6 ARG 40 HG3 0.08 -0.07 -0.04 -0.04 1.67 1.61 1k8hA6 ARG 40 HD2 0.16 0.10 -0.20 -0.04 3.22 3.24 1k8hA6 ARG 40 HD3 0.12 -0.05 -0.05 -0.04 3.22 3.20 1k8hA6 GLU 41 H 0.10 0.52 -0.15 -0.55 8.60 8.53 1k8hA6 GLU 41 HA 0.05 -0.03 0.40 -0.75 4.29 3.95 1k8hA6 GLU 41 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.04 1k8hA6 GLU 41 HB3 0.02 -0.10 0.07 -0.04 1.99 1.94 1k8hA6 GLU 41 HG2 -0.00 -0.15 -0.08 -0.04 2.34 2.07 1k8hA6 GLU 41 HG3 0.05 0.15 0.03 -0.04 2.34 2.52 1k8hA6 LYS 42 H 0.06 0.30 -0.18 -0.55 8.42 8.03 1k8hA6 LYS 42 HA 0.03 0.09 0.37 -0.75 4.32 4.07 1k8hA6 LYS 42 HB2 0.03 -0.07 0.15 -0.04 1.87 1.93 1k8hA6 LYS 42 HB3 0.03 0.23 0.29 -0.04 1.79 2.29 1k8hA6 LYS 42 HG2 0.03 -0.13 -0.46 -0.04 1.46 0.86 1k8hA6 LYS 42 HG3 0.04 -0.01 0.08 -0.04 1.46 1.52 1k8hA6 LYS 42 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1k8hA6 LYS 42 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.59 1k8hA6 LYS 42 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 1k8hA6 LYS 42 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1k8hA6 GLY 43 H 0.04 0.37 0.26 -0.55 8.43 8.55 1k8hA6 GLY 43 HA2 0.07 0.23 0.98 -0.51 4.01 4.78 1k8hA6 GLY 43 HA3 0.07 -0.06 0.23 -0.51 4.01 3.74 1k8hA6 THR 44 H 0.08 0.36 0.22 -0.55 8.28 8.39 1k8hA6 THR 44 HA 0.02 0.18 1.02 -0.75 4.39 4.85 1k8hA6 THR 44 HB 0.13 -0.07 0.05 -0.04 4.32 4.39 1k8hA6 THR 44 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 1k8hA6 VAL 45 H 0.01 0.25 0.10 -0.55 8.24 8.05 1k8hA6 VAL 45 HA 0.07 0.04 0.86 -0.75 4.13 4.35 1k8hA6 VAL 45 HB 0.03 0.04 -0.17 -0.04 2.12 1.98 1k8hA6 VAL 45 HG13 -0.05 0.01 0.04 -0.04 0.97 0.93 1k8hA6 VAL 45 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 1k8hA6 SER 46 H 0.12 0.22 0.04 -0.55 8.46 8.29 1k8hA6 SER 46 HA 0.04 0.03 0.49 -0.75 4.49 4.30 1k8hA6 SER 46 HB2 -0.08 -0.09 0.04 -0.04 3.95 3.78 1k8hA6 SER 46 HB3 -0.06 0.13 0.25 -0.04 3.93 4.21 1k8hA6 PHE 47 H 0.06 -0.07 0.15 -0.55 8.34 7.93 1k8hA6 PHE 47 HA -0.13 0.17 0.53 -0.75 4.62 4.43 1k8hA6 PHE 47 HB2 -0.01 0.04 -0.40 -0.04 3.15 2.74 1k8hA6 PHE 47 HB3 -0.71 0.01 0.12 -0.04 3.06 2.45 1k8hA6 PHE 47 HD2 -0.20 -0.01 -0.09 -0.04 7.28 6.94 1k8hA6 PHE 47 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.26 1k8hA6 PHE 47 HZ -0.03 -0.00 -0.01 -0.04 7.32 7.24 1k8hA6 LYS 48 H -0.11 0.12 0.13 -0.55 8.42 8.00 1k8hA6 LYS 48 HA -0.12 0.02 0.35 -0.75 4.32 3.83 1k8hA6 LYS 48 HB2 -0.07 0.24 -0.24 -0.04 1.87 1.76 1k8hA6 LYS 48 HB3 -0.02 0.03 0.27 -0.04 1.79 2.03 1k8hA6 LYS 48 HG2 -0.05 -0.01 0.05 -0.04 1.46 1.41 1k8hA6 LYS 48 HG3 -0.12 -0.05 -0.04 -0.04 1.46 1.20 1k8hA6 LYS 48 HD2 -0.09 -0.00 -0.04 -0.04 1.69 1.51 1k8hA6 LYS 48 HD3 -0.05 0.06 -0.04 -0.04 1.68 1.61 1k8hA6 LYS 48 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1k8hA6 LYS 48 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1k8hA6 ASP 49 H -0.08 -0.19 -0.11 -0.55 8.40 7.47 1k8hA6 ASP 49 HA 0.03 0.23 0.60 -0.75 4.63 4.73 1k8hA6 ASP 49 HB2 0.34 0.08 -0.36 -0.04 2.71 2.73 1k8hA6 ASP 49 HB3 0.29 -0.12 -0.20 -0.04 2.70 2.63 1k8hA6 SER 50 H -0.39 -0.01 0.14 -0.55 8.46 7.66 1k8hA6 SER 50 HA -0.21 0.11 1.13 -0.75 4.49 4.77 1k8hA6 SER 50 HB2 -0.08 -0.09 0.09 -0.04 3.95 3.83 1k8hA6 SER 50 HB3 -0.19 -0.07 0.23 -0.04 3.93 3.86 1k8hA6 PHE 51 H -0.44 0.41 0.35 -0.55 8.34 8.10 1k8hA6 PHE 51 HA -0.19 0.16 0.99 -0.75 4.62 4.82 1k8hA6 PHE 51 HB2 -0.27 -0.01 -0.02 -0.04 3.15 2.81 1k8hA6 PHE 51 HB3 -0.08 0.10 0.17 -0.04 3.06 3.21 1k8hA6 PHE 51 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.14 1k8hA6 PHE 51 HE2 0.03 0.04 -0.13 -0.04 7.38 7.28 1k8hA6 PHE 51 HZ 0.05 0.07 -0.12 -0.04 7.32 7.28 1k8hA6 VAL 52 H 0.06 0.43 0.30 -0.55 8.24 8.49 1k8hA6 VAL 52 HA 0.04 0.12 1.07 -0.75 4.13 4.61 1k8hA6 VAL 52 HB 0.05 -0.05 -0.27 -0.04 2.12 1.80 1k8hA6 VAL 52 HG13 0.09 -0.01 -0.24 -0.04 0.97 0.77 1k8hA6 VAL 52 HG23 -0.04 -0.03 -0.42 -0.04 0.95 0.42 1k8hA6 ARG 53 H 0.43 0.35 0.16 -0.55 8.46 8.85 1k8hA6 ARG 53 HA 0.15 0.16 0.97 -0.75 4.34 4.87 1k8hA6 ARG 53 HB2 0.24 -0.03 0.02 -0.04 1.90 2.09 1k8hA6 ARG 53 HB3 0.09 0.02 -0.11 -0.04 1.80 1.77 1k8hA6 ARG 53 HG2 0.06 0.04 0.03 -0.04 1.67 1.76 1k8hA6 ARG 53 HG3 0.32 -0.00 -0.24 -0.04 1.67 1.71 1k8hA6 ARG 53 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 1k8hA6 ARG 53 HD3 -0.25 -0.02 -0.08 -0.04 3.22 2.83 1k8hA6 ILE 54 H 0.08 0.20 0.09 -0.55 8.25 8.07 1k8hA6 ILE 54 HA 0.20 -0.01 0.80 -0.75 4.18 4.42 1k8hA6 ILE 54 HB 0.11 0.03 0.00 -0.04 1.89 1.99 1k8hA6 ILE 54 HG12 0.02 0.04 -0.04 -0.04 1.49 1.47 1k8hA6 ILE 54 HG13 -0.07 0.01 -0.12 -0.04 1.21 0.98 1k8hA6 ILE 54 HG23 0.02 0.02 -0.29 -0.04 0.93 0.64 1k8hA6 ILE 54 HD13 0.04 -0.02 -0.22 -0.04 0.88 0.64 1k8hA6 GLU 55 H 0.30 0.40 0.29 -0.55 8.60 9.04 1k8hA6 GLU 55 HA 0.15 0.19 0.67 -0.75 4.29 4.54 1k8hA6 GLU 55 HB2 0.03 0.00 -0.05 -0.04 2.09 2.03 1k8hA6 GLU 55 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 1k8hA6 GLU 55 HG2 0.24 0.11 -0.23 -0.04 2.34 2.42 1k8hA6 GLU 55 HG3 0.15 -0.07 -0.85 -0.04 2.34 1.53 1k8hA6 ASN 56 H -0.02 0.17 0.08 -0.55 8.53 8.21 1k8hA6 ASN 56 HA 0.00 0.05 0.39 -0.75 4.76 4.44 1k8hA6 ASN 56 HB2 0.21 0.05 -0.32 -0.04 2.88 2.79 1k8hA6 ASN 56 HB3 0.13 -0.01 0.16 -0.04 2.79 3.02 1k8hA6 ASN 56 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.85 1k8hA6 ASN 56 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.70 1k8hA6 GLY 57 H 0.13 0.08 0.44 -0.55 8.43 8.54 1k8hA6 GLY 57 HA2 0.04 0.14 0.71 -0.51 4.01 4.39 1k8hA6 GLY 57 HA3 0.05 -0.04 0.26 -0.51 4.01 3.76 1k8hA6 GLU 58 H 0.12 0.23 0.32 -0.55 8.60 8.72 1k8hA6 GLU 58 HA -0.01 0.07 0.74 -0.75 4.29 4.33 1k8hA6 GLU 58 HB2 -0.11 0.09 0.01 -0.04 2.09 2.03 1k8hA6 GLU 58 HB3 -0.09 0.04 -0.20 -0.04 1.99 1.69 1k8hA6 GLU 58 HG2 -0.06 -0.12 -0.02 -0.04 2.34 2.09 1k8hA6 GLU 58 HG3 -0.01 0.17 -0.59 -0.04 2.34 1.88 1k8hA6 ALA 59 H -0.05 0.21 0.01 -0.55 8.40 8.02 1k8hA6 ALA 59 HA 0.07 -0.00 0.51 -0.75 4.34 4.16 1k8hA6 ALA 59 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.30 1k8hA6 TRP 60 H 0.29 0.26 0.20 -0.55 7.97 8.17 1k8hA6 TRP 60 HA 0.06 0.12 1.00 -0.75 4.62 5.04 1k8hA6 TRP 60 HB2 0.08 0.22 0.28 -0.04 3.23 3.76 1k8hA6 TRP 60 HB3 0.11 -0.02 0.01 -0.04 3.23 3.29 1k8hA6 TRP 60 HD1 0.03 0.06 -0.01 -0.04 7.22 7.26 1k8hA6 TRP 60 HE1 0.02 -0.05 -0.07 -0.04 10.20 10.06 1k8hA6 TRP 60 HE3 0.08 0.03 -0.01 -0.04 7.59 7.65 1k8hA6 TRP 60 HZ2 0.02 -0.01 -0.06 -0.04 7.44 7.34 1k8hA6 TRP 60 HZ3 0.05 -0.05 -0.55 -0.04 7.13 6.55 1k8hA6 TRP 60 HH2 0.03 0.01 -0.14 -0.04 7.19 7.06 1k8hA6 LEU 61 H 0.30 0.56 0.28 -0.55 8.37 8.96 1k8hA6 LEU 61 HA 0.16 0.17 1.05 -0.75 4.35 4.98 1k8hA6 LEU 61 HB2 0.03 -0.02 -0.08 -0.04 1.64 1.53 1k8hA6 LEU 61 HB3 0.07 -0.04 -0.08 -0.04 1.64 1.55 1k8hA6 LEU 61 HG 0.01 0.01 -0.21 -0.04 1.64 1.41 1k8hA6 LEU 61 HD13 -0.04 -0.02 -0.20 -0.04 0.93 0.63 1k8hA6 LEU 61 HD23 -0.06 0.03 -0.15 -0.04 0.89 0.67 1k8hA6 TYR 62 H -0.06 0.51 0.30 -0.55 8.29 8.49 1k8hA6 TYR 62 HA 0.14 0.18 1.02 -0.75 4.56 5.15 1k8hA6 TYR 62 HB2 0.09 0.08 0.02 -0.04 3.06 3.20 1k8hA6 TYR 62 HB3 0.12 -0.02 -0.06 -0.04 2.98 2.99 1k8hA6 TYR 62 HD2 0.14 -0.04 -0.11 -0.04 7.15 7.10 1k8hA6 TYR 62 HE2 0.14 -0.02 -0.18 -0.04 6.85 6.75 1k8hA6 ASN 63 H 0.15 0.33 0.15 -0.55 8.53 8.61 1k8hA6 ASN 63 HA -0.01 0.10 1.06 -0.75 4.76 5.15 1k8hA6 ASN 63 HB2 0.07 0.04 0.06 -0.04 2.88 3.00 1k8hA6 ASN 63 HB3 0.05 -0.07 -0.18 -0.04 2.79 2.55 1k8hA6 ASN 63 HD21 0.01 0.01 -0.19 -0.04 7.03 6.82 1k8hA6 ASN 63 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.66 1k8hA6 LEU 64 H 0.09 0.36 0.05 -0.55 8.37 8.33 1k8hA6 LEU 64 HA 0.06 0.15 0.78 -0.75 4.35 4.58 1k8hA6 LEU 64 HB2 0.21 0.35 0.19 -0.04 1.64 2.35 1k8hA6 LEU 64 HB3 0.09 -0.02 0.22 -0.04 1.64 1.89 1k8hA6 LEU 64 HG 0.21 -0.05 -0.19 -0.04 1.64 1.56 1k8hA6 LEU 64 HD13 0.31 0.00 -0.01 -0.04 0.93 1.20 1k8hA6 LEU 64 HD23 0.06 -0.00 0.03 -0.04 0.89 0.93 1k8hA6 TYR 65 H 0.12 0.02 -0.61 -0.55 8.29 7.27 1k8hA6 TYR 65 HA 0.00 0.14 0.37 -0.75 4.56 4.32 1k8hA6 TYR 65 HB2 0.06 -0.07 -0.51 -0.04 3.06 2.50 1k8hA6 TYR 65 HB3 0.15 -0.17 -0.03 -0.04 2.98 2.88 1k8hA6 TYR 65 HD2 -0.07 -0.01 -0.10 -0.04 7.15 6.92 1k8hA6 TYR 65 HE2 -0.15 -0.01 0.00 -0.04 6.85 6.65 1k8hA6 ILE 66 H 0.08 0.22 0.00 -0.55 8.25 8.00 1k8hA6 ILE 66 HA 0.17 0.06 0.74 -0.75 4.18 4.39 1k8hA6 ILE 66 HB 0.08 0.05 0.09 -0.04 1.89 2.07 1k8hA6 ILE 66 HG12 0.05 0.25 0.02 -0.04 1.49 1.77 1k8hA6 ILE 66 HG13 0.04 -0.04 -0.05 -0.04 1.21 1.12 1k8hA6 ILE 66 HG23 0.07 -0.01 -0.30 -0.04 0.93 0.64 1k8hA6 ILE 66 HD13 0.05 0.00 -0.10 -0.04 0.88 0.79 1k8hA6 ALA 67 H 0.12 0.37 0.06 -0.55 8.40 8.41 1k8hA6 ALA 67 HA 0.05 0.20 0.98 -0.75 4.34 4.81 1k8hA6 ALA 67 HB3 0.14 0.00 0.11 -0.04 1.41 1.62 1k8hA6 PRO 68 HA 0.03 -0.01 0.33 -0.51 4.44 4.28 1k8hA6 PRO 68 HB2 -0.11 0.17 -0.03 -0.04 2.28 2.27 1k8hA6 PRO 68 HB3 -0.17 -0.08 0.10 -0.04 2.02 1.83 1k8hA6 PRO 68 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 1k8hA6 PRO 68 HG3 -0.02 0.01 -0.06 -0.04 2.03 1.92 1k8hA6 PRO 68 HD2 -0.00 0.15 0.14 -0.04 3.68 3.93 1k8hA6 PRO 68 HD3 0.02 0.16 -0.31 -0.04 3.65 3.48 1k8hA6 TYR 69 H -0.35 -0.02 0.19 -0.55 8.29 7.55 1k8hA6 TYR 69 HA 0.01 0.29 0.82 -0.75 4.56 4.92 1k8hA6 TYR 69 HB2 -0.01 0.03 0.05 -0.04 3.06 3.10 1k8hA6 TYR 69 HB3 0.02 0.04 0.06 -0.04 2.98 3.06 1k8hA6 TYR 69 HD2 -0.00 0.03 -0.08 -0.04 7.15 7.06 1k8hA6 TYR 69 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1k8hA6 LYS 70 H -0.76 -0.11 0.08 -0.55 8.42 7.08 1k8hA6 LYS 70 HA -0.22 0.13 0.53 -0.75 4.32 4.00 1k8hA6 LYS 70 HB2 -0.42 -0.01 0.06 -0.04 1.87 1.46 1k8hA6 LYS 70 HB3 -0.29 -0.02 -0.01 -0.04 1.79 1.42 1k8hA6 LYS 70 HG2 -0.03 0.03 -0.28 -0.04 1.46 1.14 1k8hA6 LYS 70 HG3 -0.14 0.02 0.02 -0.04 1.46 1.32 1k8hA6 LYS 70 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.60 1k8hA6 LYS 70 HD3 -0.09 -0.02 -0.07 -0.04 1.68 1.45 1k8hA6 LYS 70 HE2 0.03 -0.02 -0.16 -0.04 2.99 2.80 1k8hA6 LYS 70 HE3 0.06 0.03 -0.06 -0.04 2.99 2.98 1k8hA6 HIS 71 H -0.45 0.13 0.07 -0.55 8.41 7.61 1k8hA6 HIS 71 HA -0.02 0.22 0.77 -0.75 4.63 4.85 1k8hA6 HIS 71 HB2 -0.00 0.01 0.04 -0.04 3.26 3.27 1k8hA6 HIS 71 HB3 0.01 0.08 0.02 -0.04 3.20 3.26 1k8hA6 HIS 71 HD2 0.02 0.04 0.03 -0.04 6.97 7.01 1k8hA6 HIS 71 HE1 0.01 -0.01 0.04 -0.04 7.75 7.75 1k8hA6 ALA 72 H 0.04 0.34 -0.01 -0.55 8.40 8.22 1k8hA6 ALA 72 HA 0.05 0.17 0.90 -0.75 4.34 4.70 1k8hA6 ALA 72 HB3 0.00 0.00 -0.11 -0.04 1.41 1.27 1k8hA6 THR 73 H 0.00 0.16 0.08 -0.55 8.28 7.98 1k8hA6 THR 73 HA -0.00 0.25 0.83 -0.75 4.39 4.71 1k8hA6 THR 73 HB -0.01 0.05 -0.12 -0.04 4.32 4.20 1k8hA6 THR 73 HG23 -0.02 -0.00 -0.04 -0.04 1.22 1.12 1k8hA6 ILE 74 H -0.00 0.06 -0.15 -0.55 8.25 7.61 1k8hA6 ILE 74 HA -0.00 0.17 0.64 -0.75 4.18 4.23 1k8hA6 ILE 74 HB -0.00 -0.03 0.15 -0.04 1.89 1.97 1k8hA6 ILE 74 HG12 -0.01 0.23 -0.06 -0.04 1.49 1.61 1k8hA6 ILE 74 HG13 -0.01 -0.21 -0.62 -0.04 1.21 0.33 1k8hA6 ILE 74 HG23 -0.00 0.00 0.01 -0.04 0.93 0.90 1k8hA6 ILE 74 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.81 1k8hA6 GLU 75 H -0.00 0.33 -0.01 -0.55 8.60 8.37 1k8hA6 GLU 75 HA 0.01 0.05 0.38 -0.75 4.29 3.97 1k8hA6 GLU 75 HB2 0.00 -0.08 -0.54 -0.04 2.09 1.43 1k8hA6 GLU 75 HB3 0.01 0.03 -0.27 -0.04 1.99 1.71 1k8hA6 GLU 75 HG2 0.02 -0.15 0.10 -0.04 2.34 2.27 1k8hA6 GLU 75 HG3 0.01 0.18 0.19 -0.04 2.34 2.67 1k8hA6 ASN 76 H 0.03 0.05 0.10 -0.55 8.53 8.17 1k8hA6 ASN 76 HA -0.01 0.26 0.95 -0.75 4.76 5.21 1k8hA6 ASN 76 HB2 -0.01 0.04 0.01 -0.04 2.88 2.88 1k8hA6 ASN 76 HB3 -0.00 0.05 -0.04 -0.04 2.79 2.75 1k8hA6 ASN 76 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1k8hA6 ASN 76 HD22 0.03 0.06 0.04 -0.04 7.74 7.82 1k8hA6 HIS 77 H 0.11 0.00 0.12 -0.55 8.41 8.09 1k8hA6 HIS 77 HA -0.01 0.13 0.51 -0.75 4.63 4.52 1k8hA6 HIS 77 HB2 -0.00 -0.02 0.14 -0.04 3.26 3.34 1k8hA6 HIS 77 HB3 -0.00 -0.01 0.23 -0.04 3.20 3.38 1k8hA6 HIS 77 HD2 0.01 0.07 -0.33 -0.04 6.97 6.68 1k8hA6 HIS 77 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1k8hA6 ASP 78 H 0.09 0.31 0.11 -0.55 8.40 8.36 1k8hA6 ASP 78 HA 0.08 0.07 0.44 -0.75 4.63 4.47 1k8hA6 ASP 78 HB2 0.00 0.04 -0.11 -0.04 2.71 2.60 1k8hA6 ASP 78 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.61 1k8hA6 PRO 79 HA 0.02 0.03 0.34 -0.51 4.44 4.32 1k8hA6 PRO 79 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 1k8hA6 PRO 79 HB3 -0.03 0.10 0.10 -0.04 2.02 2.14 1k8hA6 PRO 79 HG2 -0.04 -0.01 0.19 -0.04 2.03 2.13 1k8hA6 PRO 79 HG3 -0.05 0.10 0.10 -0.04 2.03 2.14 1k8hA6 PRO 79 HD2 0.02 0.22 0.12 -0.04 3.68 4.00 1k8hA6 PRO 79 HD3 -0.01 0.12 0.05 -0.04 3.65 3.77 1k8hA6 LEU 80 H -0.01 0.12 -0.02 -0.55 8.37 7.92 1k8hA6 LEU 80 HA 0.05 0.39 0.63 -0.75 4.35 4.66 1k8hA6 LEU 80 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 1k8hA6 LEU 80 HB3 -0.01 -0.00 0.15 -0.04 1.64 1.73 1k8hA6 LEU 80 HG -0.04 -0.11 0.13 -0.04 1.64 1.58 1k8hA6 LEU 80 HD13 -0.14 -0.00 0.04 -0.04 0.93 0.79 1k8hA6 LEU 80 HD23 -0.06 0.00 0.06 -0.04 0.89 0.85 1k8hA6 ARG 81 H 0.09 0.28 0.36 -0.55 8.46 8.65 1k8hA6 ARG 81 HA 0.13 0.18 0.80 -0.75 4.34 4.70 1k8hA6 ARG 81 HB2 0.10 0.23 0.02 -0.04 1.90 2.21 1k8hA6 ARG 81 HB3 0.12 -0.07 0.05 -0.04 1.80 1.85 1k8hA6 ARG 81 HG2 0.13 -0.07 0.09 -0.04 1.67 1.78 1k8hA6 ARG 81 HG3 0.15 0.05 0.05 -0.04 1.67 1.88 1k8hA6 ARG 81 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.23 1k8hA6 ARG 81 HD3 0.09 0.18 -0.00 -0.04 3.22 3.44 1k8hA6 LYS 82 H 0.17 0.19 0.13 -0.55 8.42 8.36 1k8hA6 LYS 82 HA 0.29 0.20 0.81 -0.75 4.32 4.86 1k8hA6 LYS 82 HB2 0.17 -0.05 -0.11 -0.04 1.87 1.84 1k8hA6 LYS 82 HB3 0.42 -0.02 -0.07 -0.04 1.79 2.08 1k8hA6 LYS 82 HG2 0.26 0.01 0.04 -0.04 1.46 1.72 1k8hA6 LYS 82 HG3 0.14 0.18 -0.05 -0.04 1.46 1.68 1k8hA6 LYS 82 HD2 -0.12 0.00 -0.07 -0.04 1.69 1.46 1k8hA6 LYS 82 HD3 -0.07 -0.02 -0.09 -0.04 1.68 1.46 1k8hA6 LYS 82 HE2 -0.57 -0.02 -0.07 -0.04 2.99 2.28 1k8hA6 LYS 82 HE3 -0.59 -0.00 -0.11 -0.04 2.99 2.25 1k8hA6 ARG 83 H 0.30 0.64 0.32 -0.55 8.46 9.17 1k8hA6 ARG 83 HA 0.07 0.18 1.02 -0.75 4.34 4.85 1k8hA6 ARG 83 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 1k8hA6 ARG 83 HB3 -0.02 -0.01 0.05 -0.04 1.80 1.78 1k8hA6 ARG 83 HG2 0.06 -0.01 -0.08 -0.04 1.67 1.60 1k8hA6 ARG 83 HG3 0.11 -0.06 -0.36 -0.04 1.67 1.32 1k8hA6 ARG 83 HD2 0.09 0.00 -0.13 -0.04 3.22 3.14 1k8hA6 ARG 83 HD3 0.07 0.05 -0.07 -0.04 3.22 3.23 1k8hA6 LYS 84 H -0.29 0.19 0.21 -0.55 8.42 7.97 1k8hA6 LYS 84 HA -1.83 0.14 1.00 -0.75 4.32 2.88 1k8hA6 LYS 84 HB2 -0.48 0.02 -0.00 -0.04 1.87 1.36 1k8hA6 LYS 84 HB3 -1.45 0.02 0.03 -0.04 1.79 0.35 1k8hA6 LYS 84 HG2 0.06 0.02 -0.01 -0.04 1.46 1.49 1k8hA6 LYS 84 HG3 -0.31 -0.04 -0.08 -0.04 1.46 0.99 1k8hA6 LYS 84 HD2 -0.18 -0.01 0.21 -0.04 1.69 1.66 1k8hA6 LYS 84 HD3 -0.03 0.01 0.06 -0.04 1.68 1.68 1k8hA6 LYS 84 HE2 0.06 0.01 0.09 -0.04 2.99 3.12 1k8hA6 LYS 84 HE3 0.06 0.04 0.17 -0.04 2.99 3.22 1k8hA6 LEU 85 H -0.65 0.37 0.23 -0.55 8.37 7.77 1k8hA6 LEU 85 HA -0.19 0.42 0.94 -0.75 4.35 4.77 1k8hA6 LEU 85 HB2 -0.16 0.22 0.08 -0.04 1.64 1.74 1k8hA6 LEU 85 HB3 -0.11 -0.25 -0.02 -0.04 1.64 1.21 1k8hA6 LEU 85 HG -0.19 -0.10 -0.50 -0.04 1.64 0.82 1k8hA6 LEU 85 HD13 -0.08 0.01 -0.29 -0.04 0.93 0.53 1k8hA6 LEU 85 HD23 -0.08 -0.02 -0.43 -0.04 0.89 0.32 1k8hA6 LEU 86 H -0.11 0.28 0.37 -0.55 8.37 8.36 1k8hA6 LEU 86 HA -0.10 0.12 0.58 -0.75 4.35 4.19 1k8hA6 LEU 86 HB2 -0.08 0.06 0.25 -0.04 1.64 1.83 1k8hA6 LEU 86 HB3 -0.09 0.03 0.09 -0.04 1.64 1.63 1k8hA6 LEU 86 HG -0.06 -0.02 0.14 -0.04 1.64 1.65 1k8hA6 LEU 86 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.81 1k8hA6 LEU 86 HD23 -0.04 0.01 0.05 -0.04 0.89 0.86 1k8hA6 LEU 87 H -0.10 0.25 0.23 -0.55 8.37 8.20 1k8hA6 LEU 87 HA -0.16 0.10 0.45 -0.75 4.35 3.99 1k8hA6 LEU 87 HB2 -0.06 -0.07 -0.27 -0.04 1.64 1.20 1k8hA6 LEU 87 HB3 -0.03 0.34 0.37 -0.04 1.64 2.28 1k8hA6 LEU 87 HG -0.06 -0.02 0.08 -0.04 1.64 1.60 1k8hA6 LEU 87 HD13 0.11 0.04 0.16 -0.04 0.93 1.20 1k8hA6 LEU 87 HD23 0.01 0.05 0.13 -0.04 0.89 1.04 1k8hA6 HIS 88 H 0.04 0.15 0.28 -0.55 8.41 8.33 1k8hA6 HIS 88 HA 0.03 0.26 0.99 -0.75 4.63 5.15 1k8hA6 HIS 88 HB2 0.07 -0.05 0.12 -0.04 3.26 3.37 1k8hA6 HIS 88 HB3 0.04 -0.19 0.21 -0.04 3.20 3.22 1k8hA6 HIS 88 HD2 0.02 0.04 0.14 -0.04 6.97 7.12 1k8hA6 HIS 88 HE1 0.03 0.04 -0.01 -0.04 7.75 7.77 1k8hA6 LYS 89 H 0.14 0.15 0.23 -0.55 8.42 8.39 1k8hA6 LYS 89 HA 0.05 0.25 0.72 -0.75 4.32 4.58 1k8hA6 LYS 89 HB2 0.03 0.07 0.07 -0.04 1.87 2.00 1k8hA6 LYS 89 HB3 0.05 0.06 0.12 -0.04 1.79 1.97 1k8hA6 LYS 89 HG2 0.04 -0.27 0.24 -0.04 1.46 1.43 1k8hA6 LYS 89 HG3 0.02 0.07 0.00 -0.04 1.46 1.51 1k8hA6 LYS 89 HD2 0.02 0.05 0.04 -0.04 1.69 1.77 1k8hA6 LYS 89 HD3 0.04 0.03 0.08 -0.04 1.68 1.79 1k8hA6 LYS 89 HE2 0.01 -0.11 0.12 -0.04 2.99 2.98 1k8hA6 LYS 89 HE3 0.00 0.04 0.06 -0.04 2.99 3.05 1k8hA6 ARG 90 H 0.06 0.04 0.10 -0.55 8.46 8.11 1k8hA6 ARG 90 HA 0.03 0.17 0.51 -0.75 4.34 4.29 1k8hA6 ARG 90 HB2 0.00 0.03 0.14 -0.04 1.90 2.03 1k8hA6 ARG 90 HB3 0.03 -0.04 0.09 -0.04 1.80 1.84 1k8hA6 ARG 90 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 1k8hA6 ARG 90 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 1k8hA6 ARG 90 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.14 1k8hA6 ARG 90 HD3 0.01 0.05 -0.01 -0.04 3.22 3.22 1k8hA6 GLU 91 H 0.13 0.02 -0.11 -0.55 8.60 8.09 1k8hA6 GLU 91 HA 0.16 0.09 0.33 -0.75 4.29 4.12 1k8hA6 GLU 91 HB2 0.19 -0.04 0.06 -0.04 2.09 2.26 1k8hA6 GLU 91 HB3 0.34 0.07 -0.01 -0.04 1.99 2.35 1k8hA6 GLU 91 HG2 0.19 -0.09 0.07 -0.04 2.34 2.48 1k8hA6 GLU 91 HG3 0.43 0.02 0.06 -0.04 2.34 2.80 1k8hA6 ILE 92 H 0.04 0.24 -0.40 -0.55 8.25 7.58 1k8hA6 ILE 92 HA -0.06 -0.02 0.17 -0.75 4.18 3.52 1k8hA6 ILE 92 HB 0.02 0.33 -0.03 -0.04 1.89 2.17 1k8hA6 ILE 92 HG12 0.03 -0.08 -0.39 -0.04 1.49 1.01 1k8hA6 ILE 92 HG13 0.05 -0.00 -0.69 -0.04 1.21 0.53 1k8hA6 ILE 92 HG23 0.01 0.10 -0.06 -0.04 0.93 0.94 1k8hA6 ILE 92 HD13 0.08 -0.03 -0.44 -0.04 0.88 0.44 1k8hA6 MET 93 H 0.03 0.30 -0.35 -0.55 8.47 7.90 1k8hA6 MET 93 HA 0.03 0.02 0.34 -0.75 4.52 4.15 1k8hA6 MET 93 HB2 0.03 0.15 0.19 -0.04 2.15 2.47 1k8hA6 MET 93 HB3 0.02 -0.03 0.00 -0.04 2.03 1.98 1k8hA6 MET 93 HG2 -0.01 -0.03 0.05 -0.04 2.63 2.60 1k8hA6 MET 93 HG3 0.00 0.02 0.09 -0.04 2.56 2.63 1k8hA6 MET 93 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1k8hA6 ARG 94 H 0.05 0.39 -0.10 -0.55 8.46 8.25 1k8hA6 ARG 94 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 1k8hA6 ARG 94 HB2 0.09 0.08 0.13 -0.04 1.90 2.15 1k8hA6 ARG 94 HB3 0.07 -0.02 -0.02 -0.04 1.80 1.80 1k8hA6 ARG 94 HG2 0.04 -0.03 0.04 -0.04 1.67 1.68 1k8hA6 ARG 94 HG3 0.06 0.02 -0.01 -0.04 1.67 1.70 1k8hA6 ARG 94 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.21 1k8hA6 ARG 94 HD3 0.04 0.00 0.00 -0.04 3.22 3.22 1k8hA6 LEU 95 H 0.01 0.59 -0.18 -0.55 8.37 8.24 1k8hA6 LEU 95 HA 0.01 -0.03 0.30 -0.75 4.35 3.88 1k8hA6 LEU 95 HB2 -0.13 0.12 0.06 -0.04 1.64 1.65 1k8hA6 LEU 95 HB3 -0.10 -0.03 -0.12 -0.04 1.64 1.35 1k8hA6 LEU 95 HG -0.44 0.02 -0.06 -0.04 1.64 1.12 1k8hA6 LEU 95 HD13 -1.22 -0.03 -0.14 -0.04 0.93 -0.50 1k8hA6 LEU 95 HD23 0.10 -0.00 -0.10 -0.04 0.89 0.85 1k8hA6 TYR 96 H 0.14 0.63 -0.12 -0.55 8.29 8.38 1k8hA6 TYR 96 HA -0.00 -0.02 0.36 -0.75 4.56 4.15 1k8hA6 TYR 96 HB2 -0.01 0.14 0.09 -0.04 3.06 3.24 1k8hA6 TYR 96 HB3 0.00 -0.06 0.13 -0.04 2.98 3.01 1k8hA6 TYR 96 HD2 0.00 0.04 -0.08 -0.04 7.15 7.07 1k8hA6 TYR 96 HE2 -0.00 0.04 0.05 -0.04 6.85 6.89 1k8hA6 GLY 97 H 0.18 0.45 0.02 -0.55 8.43 8.54 1k8hA6 GLY 97 HA2 0.12 -0.02 0.36 -0.51 4.01 3.96 1k8hA6 GLY 97 HA3 0.09 0.02 0.32 -0.51 4.01 3.92 1k8hA6 LYS 98 H 0.05 0.31 -0.01 -0.55 8.42 8.22 1k8hA6 LYS 98 HA 0.03 -0.03 0.34 -0.75 4.32 3.91 1k8hA6 LYS 98 HB2 0.02 0.30 0.14 -0.04 1.87 2.29 1k8hA6 LYS 98 HB3 -0.01 -0.02 -0.07 -0.04 1.79 1.65 1k8hA6 LYS 98 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1k8hA6 LYS 98 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1k8hA6 LYS 98 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 1k8hA6 LYS 98 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1k8hA6 LYS 98 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1k8hA6 LYS 98 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1k8hA6 VAL 99 H 0.00 0.34 -0.10 -0.55 8.24 7.93 1k8hA6 VAL 99 HA 0.02 -0.05 0.28 -0.75 4.13 3.63 1k8hA6 VAL 99 HB -0.03 0.11 0.14 -0.04 2.12 2.30 1k8hA6 VAL 99 HG13 0.06 -0.01 -0.40 -0.04 0.97 0.59 1k8hA6 VAL 99 HG23 -0.02 -0.05 0.03 -0.04 0.95 0.86 1k8hA6 GLN 100 H -0.06 0.36 0.05 -0.55 8.47 8.27 1k8hA6 GLN 100 HA -0.04 0.18 0.49 -0.75 4.36 4.23 1k8hA6 GLN 100 HB2 -0.20 0.28 0.25 -0.04 2.15 2.44 1k8hA6 GLN 100 HB3 -0.13 -0.05 0.02 -0.04 2.02 1.83 1k8hA6 GLN 100 HG2 -0.18 -0.00 0.11 -0.04 2.40 2.29 1k8hA6 GLN 100 HG3 -0.57 -0.04 0.11 -0.04 2.39 1.85 1k8hA6 GLN 100 HE21 -0.59 -0.01 0.02 -0.04 6.97 6.35 1k8hA6 GLN 100 HE22 -0.16 -0.03 0.01 -0.04 7.69 7.47 1k8hA6 GLU 101 H -0.00 0.30 0.08 -0.55 8.60 8.43 1k8hA6 GLU 101 HA 0.02 -0.04 0.37 -0.75 4.29 3.88 1k8hA6 GLU 101 HB2 0.04 0.12 0.14 -0.04 2.09 2.35 1k8hA6 GLU 101 HB3 0.03 -0.08 0.02 -0.04 1.99 1.92 1k8hA6 GLU 101 HG2 0.04 -0.06 0.08 -0.04 2.34 2.36 1k8hA6 GLU 101 HG3 0.06 0.06 0.19 -0.04 2.34 2.61 1k8hA6 LYS 102 H 0.05 0.37 -0.06 -0.55 8.42 8.23 1k8hA6 LYS 102 HA 0.05 -0.09 0.38 -0.75 4.32 3.91 1k8hA6 LYS 102 HB2 0.07 -0.04 0.21 -0.04 1.87 2.06 1k8hA6 LYS 102 HB3 0.16 0.06 0.06 -0.04 1.79 2.03 1k8hA6 LYS 102 HG2 0.07 -0.04 0.06 -0.04 1.46 1.51 1k8hA6 LYS 102 HG3 0.07 -0.10 -0.00 -0.04 1.46 1.39 1k8hA6 LYS 102 HD2 0.20 -0.07 -0.11 -0.04 1.69 1.66 1k8hA6 LYS 102 HD3 0.23 0.12 -0.36 -0.04 1.68 1.63 1k8hA6 LYS 102 HE2 0.08 -0.05 -0.02 -0.04 2.99 2.96 1k8hA6 LYS 102 HE3 0.14 -0.05 -0.06 -0.04 2.99 2.98 1k8hA6 GLY 103 H 0.12 0.40 -0.20 -0.55 8.43 8.20 1k8hA6 GLY 103 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1k8hA6 GLY 103 HA3 0.01 0.05 0.90 -0.51 4.01 4.46 1k8hA6 TYR 104 H 0.11 0.60 0.40 -0.55 8.29 8.84 1k8hA6 TYR 104 HA -0.00 0.12 0.88 -0.75 4.56 4.80 1k8hA6 TYR 104 HB2 -0.00 0.10 0.07 -0.04 3.06 3.19 1k8hA6 TYR 104 HB3 -0.00 -0.07 -0.05 -0.04 2.98 2.82 1k8hA6 TYR 104 HD2 0.02 0.00 -0.38 -0.04 7.15 6.75 1k8hA6 TYR 104 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.71 1k8hA6 THR 105 H 0.12 0.48 0.28 -0.55 8.28 8.62 1k8hA6 THR 105 HA -0.01 0.15 0.85 -0.75 4.39 4.63 1k8hA6 THR 105 HB -0.11 -0.01 -0.07 -0.04 4.32 4.08 1k8hA6 THR 105 HG23 -0.08 -0.02 0.04 -0.04 1.22 1.12 1k8hA6 ILE 106 H 0.01 0.21 0.19 -0.55 8.25 8.11 1k8hA6 ILE 106 HA 0.05 0.18 0.97 -0.75 4.18 4.62 1k8hA6 ILE 106 HB 0.05 0.26 0.17 -0.04 1.89 2.32 1k8hA6 ILE 106 HG12 0.02 -0.02 -0.17 -0.04 1.49 1.29 1k8hA6 ILE 106 HG13 0.03 -0.06 -0.51 -0.04 1.21 0.63 1k8hA6 ILE 106 HG23 0.04 -0.03 -0.23 -0.04 0.93 0.67 1k8hA6 ILE 106 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.74 1k8hA6 ILE 107 H 0.03 0.51 0.21 -0.55 8.25 8.45 1k8hA6 ILE 107 HA 0.05 -0.02 1.01 -0.75 4.18 4.46 1k8hA6 ILE 107 HB -0.00 0.02 -0.02 -0.04 1.89 1.85 1k8hA6 ILE 107 HG12 0.00 -0.05 -0.43 -0.04 1.49 0.97 1k8hA6 ILE 107 HG13 0.01 0.20 0.04 -0.04 1.21 1.42 1k8hA6 ILE 107 HG23 0.11 -0.00 0.13 -0.04 0.93 1.13 1k8hA6 ILE 107 HD13 -0.08 0.00 -0.10 -0.04 0.88 0.66 1k8hA6 PRO 108 HA -0.04 0.04 0.48 -0.51 4.44 4.42 1k8hA6 PRO 108 HB2 -0.08 0.06 -0.15 -0.04 2.28 2.06 1k8hA6 PRO 108 HB3 -0.07 -0.02 -0.12 -0.04 2.02 1.78 1k8hA6 PRO 108 HG2 -0.15 0.07 0.02 -0.04 2.03 1.93 1k8hA6 PRO 108 HG3 -0.16 0.03 -0.27 -0.04 2.03 1.59 1k8hA6 PRO 108 HD2 -0.13 0.24 0.32 -0.04 3.68 4.06 1k8hA6 PRO 108 HD3 -0.08 -0.07 0.07 -0.04 3.65 3.53 1k8hA6 LEU 109 H -0.05 0.44 0.24 -0.55 8.37 8.46 1k8hA6 LEU 109 HA -0.03 0.28 1.05 -0.75 4.35 4.89 1k8hA6 LEU 109 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 1k8hA6 LEU 109 HB3 -0.02 -0.18 0.30 -0.04 1.64 1.70 1k8hA6 LEU 109 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1k8hA6 LEU 109 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.73 1k8hA6 LEU 109 HD23 0.00 -0.02 0.14 -0.04 0.89 0.97 1k8hA6 LYS 110 H -0.04 0.23 0.26 -0.55 8.42 8.32 1k8hA6 LYS 110 HA -0.05 0.05 1.15 -0.75 4.32 4.72 1k8hA6 LYS 110 HB2 0.18 0.12 0.07 -0.04 1.87 2.20 1k8hA6 LYS 110 HB3 0.04 -0.07 0.08 -0.04 1.79 1.80 1k8hA6 LYS 110 HG2 0.03 -0.07 0.18 -0.04 1.46 1.56 1k8hA6 LYS 110 HG3 0.15 0.03 0.13 -0.04 1.46 1.72 1k8hA6 LYS 110 HD2 0.12 0.04 0.00 -0.04 1.69 1.82 1k8hA6 LYS 110 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1k8hA6 LYS 110 HE2 0.21 -0.00 0.02 -0.04 2.99 3.17 1k8hA6 LYS 110 HE3 0.08 0.04 -0.01 -0.04 2.99 3.06 1k8hA6 LEU 111 H -0.13 0.30 0.12 -0.55 8.37 8.12 1k8hA6 LEU 111 HA -0.49 0.34 1.22 -0.75 4.35 4.67 1k8hA6 LEU 111 HB2 -0.21 0.02 -0.28 -0.04 1.64 1.13 1k8hA6 LEU 111 HB3 -0.17 -0.12 -0.10 -0.04 1.64 1.21 1k8hA6 LEU 111 HG -0.18 -0.02 -0.04 -0.04 1.64 1.36 1k8hA6 LEU 111 HD13 -0.22 -0.00 -0.23 -0.04 0.93 0.44 1k8hA6 LEU 111 HD23 -0.11 0.00 -0.14 -0.04 0.89 0.61 1k8hA6 TYR 112 H -0.80 0.45 0.34 -0.55 8.29 7.73 1k8hA6 TYR 112 HA -0.40 0.18 0.89 -0.75 4.56 4.47 1k8hA6 TYR 112 HB2 -0.07 0.14 -0.16 -0.04 3.06 2.94 1k8hA6 TYR 112 HB3 -0.15 -0.26 0.24 -0.04 2.98 2.77 1k8hA6 TYR 112 HD2 -0.04 -0.02 -0.18 -0.04 7.15 6.86 1k8hA6 TYR 112 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 1k8hA6 TRP 113 H -0.33 0.41 0.16 -0.55 7.97 7.66 1k8hA6 TRP 113 HA 0.04 0.28 1.28 -0.75 4.62 5.47 1k8hA6 TRP 113 HB2 0.02 -0.02 -0.55 -0.04 3.23 2.63 1k8hA6 TRP 113 HB3 0.01 -0.16 -0.84 -0.04 3.23 2.19 1k8hA6 TRP 113 HD1 0.04 -0.09 0.21 -0.04 7.22 7.34 1k8hA6 TRP 113 HE1 0.01 0.06 -0.00 -0.04 10.20 10.23 1k8hA6 TRP 113 HE3 -0.00 -0.11 -0.14 -0.04 7.59 7.30 1k8hA6 TRP 113 HZ2 -0.00 0.01 0.08 -0.04 7.44 7.49 1k8hA6 TRP 113 HZ3 -0.00 -0.08 -0.14 -0.04 7.13 6.87 1k8hA6 TRP 113 HH2 -0.00 0.01 0.05 -0.04 7.19 7.21 1k8hA6 LYS 114 H 0.22 0.37 0.31 -0.55 8.42 8.77 1k8hA6 LYS 114 HA 0.16 0.18 0.85 -0.75 4.32 4.76 1k8hA6 LYS 114 HB2 0.09 0.01 0.04 -0.04 1.87 1.97 1k8hA6 LYS 114 HB3 0.15 0.02 -0.04 -0.04 1.79 1.88 1k8hA6 LYS 114 HG2 0.12 0.03 0.01 -0.04 1.46 1.58 1k8hA6 LYS 114 HG3 0.12 0.01 0.18 -0.04 1.46 1.73 1k8hA6 LYS 114 HD2 0.06 0.03 -0.34 -0.04 1.69 1.40 1k8hA6 LYS 114 HD3 0.06 0.02 -0.06 -0.04 1.68 1.66 1k8hA6 LYS 114 HE2 0.05 -0.11 -0.03 -0.04 2.99 2.86 1k8hA6 LYS 114 HE3 0.04 0.02 -0.05 -0.04 2.99 2.95 1k8hA6 ASN 115 H 0.06 0.21 -0.03 -0.55 8.53 8.22 1k8hA6 ASN 115 HA 0.01 0.08 0.37 -0.75 4.76 4.47 1k8hA6 ASN 115 HB2 0.04 -0.00 -0.45 -0.04 2.88 2.43 1k8hA6 ASN 115 HB3 0.01 0.00 0.16 -0.04 2.79 2.92 1k8hA6 ASN 115 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.94 1k8hA6 ASN 115 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1k8hA6 ASN 116 H 0.03 0.57 -0.06 -0.55 8.53 8.52 1k8hA6 ASN 116 HA -0.14 0.07 0.22 -0.75 4.76 4.15 1k8hA6 ASN 116 HB2 -0.05 0.22 -0.28 -0.04 2.88 2.72 1k8hA6 ASN 116 HB3 -0.05 -0.04 -0.13 -0.04 2.79 2.53 1k8hA6 ASN 116 HD21 -0.10 0.17 0.13 -0.04 7.03 7.19 1k8hA6 ASN 116 HD22 -0.12 -0.07 0.04 -0.04 7.74 7.55 1k8hA6 LYS 117 H 0.06 0.25 0.21 -0.55 8.42 8.39 1k8hA6 LYS 117 HA 0.05 0.16 0.83 -0.75 4.32 4.61 1k8hA6 LYS 117 HB2 0.03 -0.03 0.00 -0.04 1.87 1.83 1k8hA6 LYS 117 HB3 0.06 0.15 0.11 -0.04 1.79 2.07 1k8hA6 LYS 117 HG2 0.01 0.03 0.15 -0.04 1.46 1.61 1k8hA6 LYS 117 HG3 -0.04 0.16 0.11 -0.04 1.46 1.66 1k8hA6 LYS 117 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 1k8hA6 LYS 117 HD3 -0.01 -0.05 -0.15 -0.04 1.68 1.42 1k8hA6 LYS 117 HE2 -0.00 0.07 0.03 -0.04 2.99 3.04 1k8hA6 LYS 117 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.93 1k8hA6 VAL 118 H 0.27 0.15 0.12 -0.55 8.24 8.23 1k8hA6 VAL 118 HA 0.23 0.15 0.41 -0.75 4.13 4.16 1k8hA6 VAL 118 HB 0.03 -0.03 -0.30 -0.04 2.12 1.77 1k8hA6 VAL 118 HG13 -0.16 0.02 -0.28 -0.04 0.97 0.50 1k8hA6 VAL 118 HG23 0.32 0.01 -0.08 -0.04 0.95 1.17 1k8hA6 LYS 119 H -0.05 0.56 0.23 -0.55 8.42 8.60 1k8hA6 LYS 119 HA -0.06 0.20 1.16 -0.75 4.32 4.87 1k8hA6 LYS 119 HB2 -0.07 0.05 0.25 -0.04 1.87 2.07 1k8hA6 LYS 119 HB3 -0.09 0.00 0.07 -0.04 1.79 1.73 1k8hA6 LYS 119 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.42 1k8hA6 LYS 119 HG3 0.03 -0.00 -0.09 -0.04 1.46 1.35 1k8hA6 LYS 119 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 1k8hA6 LYS 119 HD3 -0.00 -0.03 -0.08 -0.04 1.68 1.53 1k8hA6 LYS 119 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 1k8hA6 LYS 119 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 1k8hA6 VAL 120 H -0.09 0.44 0.21 -0.55 8.24 8.25 1k8hA6 VAL 120 HA -0.21 0.13 0.95 -0.75 4.13 4.25 1k8hA6 VAL 120 HB -0.07 -0.02 -0.07 -0.04 2.12 1.92 1k8hA6 VAL 120 HG13 -0.09 -0.00 -0.28 -0.04 0.97 0.56 1k8hA6 VAL 120 HG23 -0.10 -0.02 -0.29 -0.04 0.95 0.50 1k8hA6 LEU 121 H -0.16 0.37 0.14 -0.55 8.37 8.17 1k8hA6 LEU 121 HA -0.04 0.28 0.99 -0.75 4.35 4.82 1k8hA6 LEU 121 HB2 -0.12 0.08 0.18 -0.04 1.64 1.74 1k8hA6 LEU 121 HB3 -0.05 -0.15 0.20 -0.04 1.64 1.60 1k8hA6 LEU 121 HG -0.01 0.11 0.08 -0.04 1.64 1.78 1k8hA6 LEU 121 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1k8hA6 LEU 121 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1k8hA6 ILE 122 H 0.03 0.42 0.24 -0.55 8.25 8.38 1k8hA6 ILE 122 HA 0.00 0.16 0.98 -0.75 4.18 4.57 1k8hA6 ILE 122 HB 0.05 0.06 -0.18 -0.04 1.89 1.78 1k8hA6 ILE 122 HG12 0.11 -0.22 0.22 -0.04 1.49 1.56 1k8hA6 ILE 122 HG13 0.08 0.01 -0.12 -0.04 1.21 1.14 1k8hA6 ILE 122 HG23 0.01 -0.02 -0.36 -0.04 0.93 0.52 1k8hA6 ILE 122 HD13 0.05 -0.01 -0.30 -0.04 0.88 0.58 1k8hA6 ALA 123 H 0.02 0.50 0.28 -0.55 8.40 8.65 1k8hA6 ALA 123 HA 0.04 0.13 0.91 -0.75 4.34 4.67 1k8hA6 ALA 123 HB3 0.03 0.01 -0.02 -0.04 1.41 1.40 1k8hA6 LEU 124 H 0.06 0.59 0.41 -0.55 8.37 8.89 1k8hA6 LEU 124 HA 0.09 0.28 1.06 -0.75 4.35 5.02 1k8hA6 LEU 124 HB2 0.04 0.05 0.26 -0.04 1.64 1.95 1k8hA6 LEU 124 HB3 0.09 0.03 0.04 -0.04 1.64 1.76 1k8hA6 LEU 124 HG 0.06 -0.01 -0.12 -0.04 1.64 1.53 1k8hA6 LEU 124 HD13 0.11 0.01 -0.11 -0.04 0.93 0.90 1k8hA6 LEU 124 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 1k8hA6 ALA 125 H 0.12 0.39 0.29 -0.55 8.40 8.66 1k8hA6 ALA 125 HA 0.26 0.26 1.02 -0.75 4.34 5.13 1k8hA6 ALA 125 HB3 0.14 -0.05 -0.48 -0.04 1.41 0.98 1k8hA6 LYS 126 H 0.04 0.36 0.26 -0.55 8.42 8.53 1k8hA6 LYS 126 HA -0.49 0.18 0.91 -0.75 4.32 4.17 1k8hA6 LYS 126 HB2 -0.93 -0.01 0.08 -0.04 1.87 0.97 1k8hA6 LYS 126 HB3 -0.17 -0.03 0.10 -0.04 1.79 1.65 1k8hA6 LYS 126 HG2 -0.17 -0.06 -0.18 -0.04 1.46 1.00 1k8hA6 LYS 126 HG3 -0.48 0.30 0.18 -0.04 1.46 1.42 1k8hA6 LYS 126 HD2 -0.32 0.02 -0.01 -0.04 1.69 1.34 1k8hA6 LYS 126 HD3 -0.11 -0.08 -0.05 -0.04 1.68 1.39 1k8hA6 LYS 126 HE2 -0.06 -0.07 -0.08 -0.04 2.99 2.75 1k8hA6 LYS 126 HE3 -0.11 0.11 0.02 -0.04 2.99 2.97 1k8hA6 GLY 127 H -0.12 0.25 0.11 -0.55 8.43 8.12 1k8hA6 GLY 127 HA2 0.31 0.18 0.70 -0.51 4.01 4.68 1k8hA6 GLY 127 HA3 0.09 0.00 0.39 -0.51 4.01 3.98 1k8hA6 LYS 128 H 0.03 0.52 0.04 -0.55 8.42 8.45 1k8hA6 LYS 128 HA -0.01 0.05 0.40 -0.75 4.32 4.00 1k8hA6 LYS 128 HB2 -0.03 -0.07 -0.42 -0.04 1.87 1.32 1k8hA6 LYS 128 HB3 -0.00 -0.02 -0.09 -0.04 1.79 1.63 1k8hA6 LYS 128 HG2 0.00 -0.03 0.26 -0.04 1.46 1.65 1k8hA6 LYS 128 HG3 -0.01 0.13 0.09 -0.04 1.46 1.63 1k8hA6 LYS 128 HD2 0.00 -0.01 0.04 -0.04 1.69 1.69 1k8hA6 LYS 128 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1k8hA6 LYS 128 HE2 0.03 0.05 0.04 -0.04 2.99 3.06 1k8hA6 LYS 128 HE3 0.01 -0.01 0.09 -0.04 2.99 3.05 1k8hA6 LYS 129 H -0.00 0.17 0.12 -0.55 8.42 8.15 1k8hA6 LYS 129 HA -0.03 0.18 1.00 -0.75 4.32 4.72 1k8hA6 LYS 129 HB2 -0.03 -0.04 0.11 -0.04 1.87 1.87 1k8hA6 LYS 129 HB3 -0.06 0.07 0.03 -0.04 1.79 1.80 1k8hA6 LYS 129 HG2 -0.06 0.01 -0.33 -0.04 1.46 1.04 1k8hA6 LYS 129 HG3 -0.05 -0.03 -0.00 -0.04 1.46 1.34 1k8hA6 LYS 129 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.54 1k8hA6 LYS 129 HD3 -0.08 0.08 -0.01 -0.04 1.68 1.63 1k8hA6 LYS 129 HE2 -0.10 0.04 -0.01 -0.04 2.99 2.88 1k8hA6 LYS 129 HE3 -0.10 0.02 -0.03 -0.04 2.99 2.83 1k8hA6 LEU 130 H -0.00 0.17 0.12 -0.55 8.37 8.11 1k8hA6 LEU 130 HA 0.06 0.05 0.52 -0.75 4.35 4.22 1k8hA6 LEU 130 HB2 0.02 0.03 0.10 -0.04 1.64 1.74 1k8hA6 LEU 130 HB3 0.04 -0.03 -0.13 -0.04 1.64 1.48 1k8hA6 LEU 130 HG 0.03 0.02 -0.06 -0.04 1.64 1.59 1k8hA6 LEU 130 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 1k8hA6 LEU 130 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 1k8hA6 TYR 131 H 0.17 0.11 0.21 -0.55 8.29 8.22 1k8hA6 TYR 131 HA -0.00 0.16 0.61 -0.75 4.56 4.57 1k8hA6 TYR 131 HB2 -0.00 -0.01 0.18 -0.04 3.06 3.20 1k8hA6 TYR 131 HB3 0.00 0.01 0.01 -0.04 2.98 2.95 1k8hA6 TYR 131 HD2 -0.00 0.02 -0.00 -0.04 7.15 7.12 1k8hA6 TYR 131 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 1k8hA6 ASP 132 H 0.12 0.13 0.11 -0.55 8.40 8.22 1k8hA6 ASP 132 HA 0.04 0.10 0.32 -0.75 4.63 4.35 1k8hA6 ASP 132 HB2 0.11 0.23 -0.20 -0.04 2.71 2.81 1k8hA6 ASP 132 HB3 0.08 -0.05 -0.13 -0.04 2.70 2.55 1k8hA6 ARG 133 H 0.03 0.30 0.03 -0.55 8.46 8.27 1k8hA6 ARG 133 HA 0.03 0.19 0.48 -0.75 4.34 4.28 1k8hA6 ARG 133 HB2 0.03 0.03 0.05 -0.04 1.90 1.97 1k8hA6 ARG 133 HB3 0.03 0.08 -0.20 -0.04 1.80 1.68 1k8hA6 ARG 133 HG2 0.03 0.00 -0.13 -0.04 1.67 1.53 1k8hA6 ARG 133 HG3 0.02 -0.00 0.03 -0.04 1.67 1.68 1k8hA6 ARG 133 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 1k8hA6 ARG 133 HD3 0.03 0.02 -0.03 -0.04 3.22 3.20